Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27854.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= 27856. 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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.954 7.98544 6.67661 F -2.05924 10.78756 2.87714 F 2.31946 9.5757 -0.0935 O 1.10175 8.39392 4.37928 N 1.14795 11.13189 5.07081 N 2.16433 10.83215 5.92119 N 2.79271 12.45122 4.44769 N -0.47308 7.35025 6.48985 N 3.70951 4.2478 12.07598 C 3.11476 11.65526 5.50087 C 1.54891 12.08581 4.20045 C -0.08019 10.37547 5.11679 C -0.05295 9.16223 4.15191 C -1.33541 8.29295 4.36179 C -1.32294 7.07372 3.43975 C -1.45275 7.85849 5.79268 C -2.17914 7.30819 8.04709 C -0.85937 7.03461 7.77488 C 2.93437 4.72662 11.34426 C 0.11229 6.4501 8.70052 C -0.18656 6.28431 10.0615 C 0.73153 5.72075 10.92954 C 1.98598 5.30822 10.45346 C 2.29694 5.47513 9.09623 C 1.36986 6.03879 8.23535 C 0.03089 9.66053 2.71815 C 1.14651 9.36919 1.93192 C 1.23514 9.87071 0.64171 C 0.24488 10.66735 0.08549 C -0.87263 10.96541 0.85785 C -0.95862 10.46183 2.14554 H 4.08147 11.68422 5.98401 H 0.90337 12.47638 3.42412 H 1.02746 8.03368 5.27875 H -2.20554 8.91378 4.12494 H -2.72943 7.13268 8.96021 H -1.14626 6.61267 10.45015 H 0.49241 5.59917 11.98086 H 3.26699 5.15858 8.72732 H 1.60861 6.16222 7.18452 H 1.94454 8.76314 2.34169 H 0.35295 11.0427 -0.92554 H -1.67786 11.58369 0.47719 H -0.92019 11.03387 4.87997 H -0.19036 10.02865 6.14721 H -0.42745 6.47568 3.62255 H -2.20197 6.44677 3.60785 H -1.319 7.38354 2.39139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7468 estimate D2E/DX2 ! ! R2 R(1,17) 1.7139 estimate D2E/DX2 ! ! R3 R(2,31) 1.3611 estimate D2E/DX2 ! ! R4 R(3,28) 1.3429 estimate D2E/DX2 ! ! R5 R(4,13) 1.4055 estimate D2E/DX2 ! ! R6 R(4,34) 0.9718 estimate D2E/DX2 ! ! R7 R(5,6) 1.3587 estimate D2E/DX2 ! ! R8 R(5,11) 1.3521 estimate D2E/DX2 ! ! R9 R(5,12) 1.4431 estimate D2E/DX2 ! ! R10 R(6,10) 1.3257 estimate D2E/DX2 ! ! R11 R(7,10) 1.3588 estimate D2E/DX2 ! ! R12 R(7,11) 1.3197 estimate D2E/DX2 ! ! R13 R(8,16) 1.3054 estimate D2E/DX2 ! ! R14 R(8,18) 1.3785 estimate D2E/DX2 ! ! R15 R(9,19) 1.1686 estimate D2E/DX2 ! ! R16 R(10,32) 1.0811 estimate D2E/DX2 ! ! R17 R(11,33) 1.0826 estimate D2E/DX2 ! ! R18 R(12,13) 1.5504 estimate D2E/DX2 ! ! R19 R(12,44) 1.0932 estimate D2E/DX2 ! ! R20 R(12,45) 1.0928 estimate D2E/DX2 ! ! R21 R(13,14) 1.5635 estimate D2E/DX2 ! ! R22 R(13,26) 1.5202 estimate D2E/DX2 ! ! R23 R(14,15) 1.5287 estimate D2E/DX2 ! ! R24 R(14,16) 1.5 estimate D2E/DX2 ! ! R25 R(14,35) 1.0948 estimate D2E/DX2 ! ! R26 R(15,46) 1.0922 estimate D2E/DX2 ! ! R27 R(15,47) 1.0927 estimate D2E/DX2 ! ! R28 R(15,48) 1.0932 estimate D2E/DX2 ! ! R29 R(17,18) 1.375 estimate D2E/DX2 ! ! R30 R(17,36) 1.0805 estimate D2E/DX2 ! ! R31 R(18,20) 1.4638 estimate D2E/DX2 ! ! R32 R(19,23) 1.4252 estimate D2E/DX2 ! ! R33 R(20,21) 1.4032 estimate D2E/DX2 ! ! R34 R(20,25) 1.4025 estimate D2E/DX2 ! ! R35 R(21,22) 1.3835 estimate D2E/DX2 ! ! R36 R(21,37) 1.0862 estimate D2E/DX2 ! ! R37 R(22,23) 1.4037 estimate D2E/DX2 ! ! R38 R(22,38) 1.085 estimate D2E/DX2 ! ! R39 R(23,24) 1.4024 estimate D2E/DX2 ! ! R40 R(24,25) 1.385 estimate D2E/DX2 ! ! R41 R(24,39) 1.085 estimate D2E/DX2 ! ! R42 R(25,40) 1.0847 estimate D2E/DX2 ! ! R43 R(26,27) 1.3956 estimate D2E/DX2 ! ! R44 R(26,31) 1.3961 estimate D2E/DX2 ! ! R45 R(27,28) 1.3871 estimate D2E/DX2 ! ! R46 R(27,41) 1.0826 estimate D2E/DX2 ! ! R47 R(28,29) 1.3873 estimate D2E/DX2 ! ! R48 R(29,30) 1.3908 estimate D2E/DX2 ! ! R49 R(29,42) 1.0839 estimate D2E/DX2 ! ! R50 R(30,31) 1.3853 estimate D2E/DX2 ! ! R51 R(30,43) 1.0842 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2757 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8325 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6751 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.0692 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.9906 estimate D2E/DX2 ! ! A6 A(5,6,10) 101.5892 estimate D2E/DX2 ! ! A7 A(10,7,11) 101.9102 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.1296 estimate D2E/DX2 ! ! A9 A(6,10,7) 116.0724 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.0647 estimate D2E/DX2 ! ! A11 A(7,10,32) 122.8612 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.7464 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.6364 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.6155 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.0483 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.3492 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.3912 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.4852 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.8916 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.5381 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9705 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3811 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.6456 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.7025 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.3553 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.738 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.842 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.6871 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9144 estimate D2E/DX2 ! ! A30 A(15,14,16) 110.1822 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1637 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.9651 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.0261 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.9938 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6358 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.641 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.223 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2422 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7676 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.9315 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.2994 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7482 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.6447 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5961 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.077 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6649 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.2554 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2744 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.1706 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5548 estimate D2E/DX2 ! ! A51 A(20,21,22) 121.02 estimate D2E/DX2 ! ! A52 A(20,21,37) 119.9648 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0103 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.9974 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4879 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.5137 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1735 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3931 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4333 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.104 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.5095 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.3864 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8892 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0334 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0764 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.464 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4032 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0867 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.9748 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5302 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.489 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7774 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8824 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.3401 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.292 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.1115 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5964 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2213 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6002 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1784 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3415 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5687 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.085 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8824 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1476 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0551 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.5195 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.29 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.6017 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 64.5772 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -56.5987 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -176.9527 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.7072 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 175.3665 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.8801 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.5618 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -174.845 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 5.5969 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.118 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.0345 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.9993 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 82.3132 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.5342 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.5694 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.3437 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.2026 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1562 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6936 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.6115 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.8521 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.1978 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.7607 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.4327 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8772 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 52.051 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.6328 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -64.7367 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.2529 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.1653 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 57.4652 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.0042 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.5776 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.2081 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -57.6299 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 64.9424 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -177.1164 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -178.9651 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -56.3928 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 61.5484 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 60.2371 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -177.1906 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -59.2494 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.598 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.9438 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.274 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.1842 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.7223 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.8194 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.8342 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.1167 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6986 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.0309 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 55.2515 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 175.4363 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.5683 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.1493 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.0355 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 133.4131 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -47.0583 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -103.6311 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 75.8976 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.5029 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.9684 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.4679 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.8693 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 178.312 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.0894 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 171.2116 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -8.9622 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -9.4174 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 170.4088 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.4432 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.3658 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.3857 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.8053 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.535 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0959 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.2959 estimate D2E/DX2 ! ! D84 D(21,20,25,40) 179.9268 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.1845 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8294 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -179.0141 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.6308 estimate D2E/DX2 ! ! D89 D(21,22,23,19) -179.9699 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1117 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.3818 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.5366 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8818 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0445 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8738 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0066 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6336 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.919 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.292 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.5972 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.5184 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0075 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1081 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.6927 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.48 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.232 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0592 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9786 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0848 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8715 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0223 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9876 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1003 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0939 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7934 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0267 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.9376 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8589 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.0521 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.2365 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0499 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.6767 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.8632 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.954004 7.985444 6.676614 2 9 0 -2.059239 10.787560 2.877136 3 9 0 2.319464 9.575697 -0.093496 4 8 0 1.101754 8.393924 4.379280 5 7 0 1.147949 11.131894 5.070808 6 7 0 2.164333 10.832154 5.921190 7 7 0 2.792707 12.451221 4.447688 8 7 0 -0.473075 7.350254 6.489852 9 7 0 3.709514 4.247798 12.075980 10 6 0 3.114762 11.655263 5.500873 11 6 0 1.548909 12.085806 4.200453 12 6 0 -0.080194 10.375473 5.116792 13 6 0 -0.052953 9.162230 4.151911 14 6 0 -1.335409 8.292948 4.361790 15 6 0 -1.322941 7.073723 3.439749 16 6 0 -1.452748 7.858486 5.792680 17 6 0 -2.179140 7.308187 8.047090 18 6 0 -0.859368 7.034612 7.774875 19 6 0 2.934370 4.726616 11.344256 20 6 0 0.112293 6.450095 8.700522 21 6 0 -0.186559 6.284309 10.061502 22 6 0 0.731530 5.720751 10.929537 23 6 0 1.985984 5.308220 10.453462 24 6 0 2.296939 5.475125 9.096227 25 6 0 1.369863 6.038788 8.235351 26 6 0 0.030886 9.660529 2.718150 27 6 0 1.146515 9.369188 1.931916 28 6 0 1.235140 9.870705 0.641706 29 6 0 0.244882 10.667348 0.085491 30 6 0 -0.872626 10.965413 0.857852 31 6 0 -0.958623 10.461832 2.145543 32 1 0 4.081466 11.684220 5.984009 33 1 0 0.903367 12.476379 3.424120 34 1 0 1.027458 8.033681 5.278748 35 1 0 -2.205545 8.913784 4.124942 36 1 0 -2.729430 7.132683 8.960205 37 1 0 -1.146264 6.612672 10.450146 38 1 0 0.492414 5.599166 11.980863 39 1 0 3.266991 5.158580 8.727324 40 1 0 1.608610 6.162220 7.184525 41 1 0 1.944538 8.763143 2.341688 42 1 0 0.352947 11.042695 -0.925544 43 1 0 -1.677855 11.583692 0.477190 44 1 0 -0.920191 11.033867 4.879969 45 1 0 -0.190364 10.028651 6.147211 46 1 0 -0.427451 6.475676 3.622546 47 1 0 -2.201968 6.446770 3.607845 48 1 0 -1.318997 7.383537 2.391392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805049 0.000000 3 F 8.727701 5.428288 0.000000 4 O 4.679078 4.240024 4.783841 0.000000 5 N 5.413389 3.900874 5.519441 2.824327 0.000000 6 N 5.905235 5.206420 6.146478 3.074333 1.358687 7 N 7.611568 5.364306 5.395827 4.396096 2.198666 8 N 2.567753 5.232849 7.489415 2.832640 4.352264 9 N 9.355513 12.675399 13.357204 9.123046 10.150115 10 C 7.188871 5.865764 6.021134 3.993307 2.080198 11 C 6.574235 4.056519 5.033130 3.723160 1.352122 12 C 4.050193 3.017034 5.791813 2.422284 1.443129 13 C 4.021821 2.879572 4.880860 1.405468 2.483166 14 C 2.841271 2.991858 5.903653 2.439317 3.837888 15 C 3.737499 3.827696 5.657809 2.916298 5.023386 16 C 1.746776 4.177045 7.198991 2.968143 4.242632 17 C 1.713854 6.232884 9.573306 5.039437 5.877798 18 C 2.549070 6.285870 8.858518 4.150156 5.303680 19 C 8.190225 11.548303 12.438403 8.081987 9.141938 20 C 3.981919 7.578983 9.590399 4.840520 6.013871 21 C 4.691490 8.683393 10.965280 6.196602 7.084280 22 C 6.066247 9.914742 11.785135 7.084404 7.986149 23 C 6.770199 10.187625 11.382482 6.870161 7.974362 24 C 6.303065 9.266895 10.063111 5.674279 7.037273 25 C 4.991488 7.938516 9.098415 4.526349 6.000276 26 C 5.233060 2.379937 3.626312 2.347424 2.991278 27 C 6.421928 3.630713 2.349627 2.634907 3.599969 28 C 7.584408 4.085426 1.342874 4.020962 4.605990 29 C 7.801819 3.621699 2.351091 4.933489 5.087703 30 C 6.860783 2.348870 3.609129 4.786563 4.675408 31 C 5.535761 1.361133 4.067479 3.675728 3.666579 32 H 7.978627 6.940095 6.669827 4.720157 3.121622 33 H 6.754741 3.453742 4.774192 4.197395 2.139870 34 H 4.220000 4.783230 5.736558 0.971770 3.107520 35 H 2.816565 2.255984 6.221660 3.357554 4.130447 36 H 2.447943 7.128184 10.650312 6.103571 6.793759 37 H 4.403632 8.695613 11.487348 6.714302 7.390809 38 H 6.760708 10.784628 12.842938 8.121948 8.876354 39 H 7.134238 9.709729 9.910378 5.836196 7.317167 40 H 4.939592 7.307564 8.070113 3.620332 5.420117 41 H 6.587269 4.518318 2.594404 2.235708 3.700491 42 H 8.836035 4.510445 2.590671 5.976442 6.049481 43 H 7.280714 2.557151 4.509577 5.755619 5.412081 44 H 4.081325 2.317205 6.112036 3.362774 2.079238 45 H 3.477451 3.842138 6.741723 2.732669 2.041291 46 H 4.241486 4.670194 5.564588 2.567253 5.124423 47 H 3.514316 4.404176 6.628232 3.911662 5.942440 48 H 4.625869 3.517283 4.921243 3.291294 5.226402 6 7 8 9 10 6 N 0.000000 7 N 2.277595 0.000000 8 N 4.404875 6.391841 0.000000 9 N 9.144549 11.239552 7.637022 0.000000 10 C 1.325704 1.358848 5.690673 9.922515 0.000000 11 C 2.216151 1.319730 5.635177 11.319298 2.080470 12 C 2.427656 3.606936 3.345385 10.017015 3.463109 13 C 3.291710 4.359212 2.987596 10.054783 4.250803 14 C 4.596465 5.860030 2.482124 10.065943 5.692688 15 C 5.696001 6.846312 3.178344 10.387297 6.703130 16 C 4.684281 6.397352 1.305415 8.897521 5.946664 17 C 5.983607 8.007856 2.310285 7.763645 7.307920 18 C 5.196176 7.331267 1.378454 6.865895 6.505014 19 C 8.202451 10.356266 6.485322 1.168561 9.065529 20 C 5.580143 7.828456 2.457642 5.402206 6.807815 21 C 6.584206 8.855605 3.738317 4.835792 7.781080 22 C 7.298144 9.568806 4.880282 3.514585 8.388601 23 C 7.147527 9.367101 5.091864 2.593765 8.129405 24 C 6.228660 8.397655 4.240551 3.518612 7.196493 25 C 5.381717 7.582227 2.857119 4.840666 6.485895 26 C 4.022905 4.290329 4.451638 11.419236 4.607906 27 C 4.369271 4.305576 5.241560 11.649019 4.673071 28 C 5.446167 4.854954 6.593291 12.980071 5.507189 29 C 6.145473 5.357460 7.248063 14.035175 6.207942 30 C 5.905783 5.341275 6.704360 13.855279 6.158961 31 C 4.913807 4.830116 5.365696 12.610286 5.410636 32 H 2.098895 2.146968 6.307375 9.620334 1.081099 33 H 3.244822 2.148937 6.129475 12.265345 3.142833 34 H 3.088150 4.829226 2.045836 8.229745 4.185933 35 H 5.099263 6.131896 3.322481 10.953463 6.141218 36 H 6.846212 8.896272 3.352778 7.713016 8.159368 37 H 7.019653 9.253845 4.084255 5.640438 8.251022 38 H 8.179188 10.439863 5.843773 3.490698 9.248962 39 H 6.424927 8.468934 4.878300 3.498406 7.255346 40 H 4.869613 6.960165 2.495477 5.657309 5.939419 41 H 4.140284 4.330883 5.004835 10.874738 4.440071 42 H 7.085423 6.066959 8.324934 15.049146 7.021517 43 H 6.705547 6.041803 7.451550 14.743508 6.943464 44 H 3.261766 3.997671 4.044829 10.920965 4.129467 45 H 2.498259 4.201897 2.714984 9.153011 3.739984 46 H 5.565969 6.837939 2.998068 9.671529 6.550077 47 H 6.606644 7.855288 3.480132 10.558902 7.679816 48 H 6.040366 6.842213 4.184981 11.353855 6.897444 11 12 13 14 15 11 C 0.000000 12 C 2.533553 0.000000 13 C 3.334009 1.550386 0.000000 14 C 4.767713 2.546076 1.563456 0.000000 15 C 5.826420 3.906206 2.545959 1.528668 0.000000 16 C 5.423593 2.945497 2.520178 1.499991 2.483745 17 C 7.177786 4.732913 4.809425 3.906798 4.692083 18 C 6.640094 4.339801 4.278193 3.668675 4.360017 19 C 10.349449 8.931881 8.962622 8.927741 9.279808 20 C 7.353620 5.318718 5.298381 4.931181 5.488583 21 C 8.427402 6.418652 6.574462 6.151520 6.764773 22 C 9.298527 7.490884 7.641689 7.350084 7.883420 23 C 9.231838 7.643703 7.662911 7.553060 7.953500 24 C 8.260100 6.745374 6.600227 6.599165 6.903245 25 C 7.271787 5.534881 5.334302 5.234903 5.596435 26 C 3.222357 2.505388 1.520198 2.537438 3.007510 27 C 3.562049 3.558210 2.531785 3.636279 3.693363 28 C 4.203547 4.691619 3.805609 4.789161 4.711256 29 C 4.543723 5.050233 4.346246 5.140217 5.159773 30 C 4.276926 4.372019 3.843717 4.431007 4.691932 31 C 3.625971 3.099583 2.556309 3.123744 3.645131 32 H 3.123490 4.447954 5.177880 6.593546 7.545698 33 H 1.082573 2.871644 3.525310 4.836573 5.843405 34 H 4.225441 2.595595 1.926311 2.547778 3.134934 35 H 4.915623 2.763588 2.167050 1.094838 2.152743 36 H 8.092765 5.683833 5.865346 4.943170 5.697115 37 H 8.733717 6.613610 6.882103 6.318796 7.027763 38 H 10.184668 8.381913 8.618894 8.285389 8.855533 39 H 8.451676 7.173253 6.927167 7.075608 7.259042 40 H 6.633033 4.987893 4.577947 4.601639 4.842332 41 H 3.827743 3.794779 2.725096 3.880715 3.838788 42 H 5.366027 6.094475 5.429683 6.194155 6.133280 43 H 4.952455 5.053535 4.691200 5.102586 5.407637 44 H 2.768533 1.093235 2.187509 2.820204 4.233105 45 H 3.323676 1.092788 2.179631 2.740715 4.164695 46 H 5.976080 4.190677 2.763702 2.161793 1.092235 47 H 6.798455 4.713126 3.505424 2.174335 1.092710 48 H 5.797320 4.232507 2.804647 2.170200 1.093185 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227098 1.375043 0.000000 19 C 7.737920 6.609372 5.697348 0.000000 20 C 3.590051 2.532580 1.463765 4.233654 0.000000 21 C 4.722723 3.012733 2.498858 3.716458 1.403233 22 C 5.977314 4.393228 3.769493 2.452101 2.425676 23 C 6.328635 5.209487 4.272152 1.425206 2.808451 24 C 5.536604 4.949352 3.760352 2.453613 2.424835 25 C 4.152719 3.773889 2.484587 3.719512 1.402512 26 C 3.860215 6.230195 5.767015 10.352943 6.789867 27 C 4.893249 7.259687 6.604088 10.646222 7.443436 28 C 6.148683 8.547720 7.956914 11.995566 8.826430 29 C 6.583590 8.974793 8.575708 13.010974 9.592787 30 C 5.860210 8.171134 7.955915 12.782037 9.103056 31 C 4.508124 6.801720 6.591287 11.518004 7.759423 32 H 6.730555 7.912089 7.016972 8.857558 7.108435 33 H 5.699675 7.588406 7.186733 11.265538 8.048746 34 H 2.538945 4.297945 3.284646 7.166825 3.879924 35 H 2.112275 4.238146 4.320358 9.801510 5.690173 36 H 3.491407 1.080463 2.216248 6.599355 2.934067 37 H 4.830939 2.706520 2.723494 4.583472 2.161384 38 H 6.868900 5.052972 4.645229 2.670161 3.410163 39 H 6.178800 5.894393 4.631792 2.673119 3.408937 40 H 3.766492 4.050223 2.683374 4.595863 2.149438 41 H 4.926388 7.188409 6.353678 9.915621 7.010141 42 H 7.650768 10.043215 9.655658 14.039394 10.668226 43 H 6.494788 8.708307 8.638302 13.652298 9.858075 44 H 3.346596 5.049386 4.937431 9.819677 6.055874 45 H 2.535532 3.868552 3.472913 8.055111 4.406479 46 H 2.769996 4.830950 4.211983 8.601503 5.106645 47 H 2.706987 4.522108 4.417270 9.444202 5.593851 48 H 3.436892 5.721227 5.414323 10.261780 6.536438 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413778 1.403739 0.000000 24 C 2.784654 2.423193 1.402368 0.000000 25 C 2.411961 2.786980 2.415233 1.385025 0.000000 26 C 8.085231 9.134529 9.088457 7.958170 6.734194 27 C 8.796802 9.718050 9.476968 8.234959 7.132653 28 C 10.179195 11.104738 10.846686 9.587881 8.506773 29 C 10.904952 11.928914 11.800276 10.600164 9.439776 30 C 10.348459 11.468157 11.500053 10.395202 9.150294 31 C 8.983885 10.123883 10.210384 9.153029 7.878510 32 H 8.000064 8.440573 8.063525 7.171004 6.655241 33 H 9.142456 10.099471 10.097832 9.117697 8.050350 34 H 5.235349 6.112989 5.926599 4.767697 3.583063 35 H 6.799499 8.069968 8.403521 7.537268 6.159919 36 H 2.898066 4.224934 5.271965 5.294373 4.304210 37 H 1.086232 2.133413 3.393020 3.870757 3.400817 38 H 2.148109 1.085010 2.156004 3.404823 3.871956 39 H 3.869665 3.405046 2.154744 1.085030 2.148464 40 H 3.393307 3.871599 3.399658 2.144878 1.084652 41 H 8.383419 9.191229 8.816977 7.520575 6.518253 42 H 11.985345 13.000360 12.846509 11.628105 10.487860 43 H 11.052894 12.224188 12.342255 11.287222 10.011174 44 H 7.067164 8.219164 8.502512 7.682862 6.438459 45 H 5.416806 6.502194 6.750019 5.968079 4.765883 46 H 6.446302 7.436751 7.338190 6.195530 4.969827 47 H 6.762984 7.920839 8.105412 7.162862 5.859884 48 H 7.830792 8.936970 8.956942 7.853142 6.571923 26 27 28 29 30 26 C 0.000000 27 C 1.395590 0.000000 28 C 2.409569 1.387089 0.000000 29 C 2.826725 2.430524 1.387309 0.000000 30 C 2.445356 2.788992 2.384907 1.390758 0.000000 31 C 1.396099 2.381410 2.724620 2.394676 1.385329 32 H 5.582863 5.512964 6.319067 7.109565 7.164998 33 H 3.031275 3.455493 3.826413 3.853912 3.467405 34 H 3.193188 3.605418 4.991988 5.875249 5.634687 35 H 2.745599 4.031509 4.988682 5.039518 4.081633 36 H 7.278228 8.331972 9.613116 10.005046 9.153451 37 H 8.393979 9.242048 10.606194 11.216138 10.537236 38 H 10.124501 10.752779 12.139776 12.932425 12.425028 39 H 8.176191 8.270623 9.576521 10.684613 10.619997 40 H 5.888623 6.171554 7.529995 8.517759 8.321898 41 H 2.146879 1.082610 2.149390 3.406648 3.871456 42 H 3.910321 3.405210 2.146648 1.083861 2.165295 43 H 3.411782 3.872638 3.383331 2.165648 1.084235 44 H 2.732044 3.966541 4.895025 4.947600 4.022981 45 H 3.455854 4.471113 5.689252 6.110796 5.414824 46 H 3.342349 3.702433 4.814129 5.525659 5.291451 47 H 4.013158 4.749906 5.686389 6.017253 5.454149 48 H 2.667142 3.198856 3.971275 4.306543 3.921840 31 32 33 34 35 31 C 0.000000 32 H 6.452174 0.000000 33 H 3.026577 4.157025 0.000000 34 H 4.433668 4.811527 4.815871 0.000000 35 H 2.805225 7.117440 4.780018 3.543749 0.000000 36 H 7.788364 8.715649 8.508851 5.336584 5.179435 37 H 9.155199 8.543778 9.378118 5.786855 6.813619 38 H 11.067274 9.266684 10.985572 7.150628 8.943219 39 H 9.449875 7.125526 9.341353 5.017409 8.076641 40 H 7.104132 6.168366 7.382860 2.733512 5.610698 41 H 3.369326 5.134750 4.005473 3.162194 4.519500 42 H 3.389571 7.877521 4.612807 6.928374 6.048599 43 H 2.135244 7.968999 4.017959 6.555628 4.551149 44 H 2.793884 5.163181 2.743301 3.599094 2.591708 45 H 4.097708 4.584329 3.821367 2.493436 3.064874 46 H 4.284054 7.282566 6.149706 2.699471 3.059149 47 H 4.450276 8.518132 6.784766 3.967291 2.520627 48 H 3.109053 7.782530 5.651767 3.776952 2.476453 36 37 38 39 40 36 H 0.000000 37 H 2.235341 0.000000 38 H 4.675075 2.460804 0.000000 39 H 6.317308 4.955736 4.298594 0.000000 40 H 4.786797 4.296105 4.956590 2.477448 0.000000 41 H 8.264935 8.940060 10.248566 7.451047 5.507333 42 H 11.068752 12.299555 14.008098 11.674430 9.548243 43 H 9.637367 11.155872 13.147590 11.567121 9.229385 44 H 5.927977 7.115121 9.052852 8.176407 5.953046 45 H 4.769321 5.576550 7.356495 6.505988 4.388806 46 H 5.849903 6.866701 8.454341 6.437577 4.114790 47 H 5.421849 6.925252 8.836603 7.601185 5.233939 48 H 6.723210 8.097381 9.920844 8.131774 5.747749 41 42 43 44 45 41 H 0.000000 42 H 4.290026 0.000000 43 H 4.955157 2.526756 0.000000 44 H 4.450363 5.943479 4.501203 0.000000 45 H 4.543272 7.165706 6.064645 1.774545 0.000000 46 H 3.535454 6.492442 6.127691 4.754052 4.365063 47 H 4.915511 6.942747 6.038515 4.929778 4.829576 48 H 3.543507 5.214106 4.629714 4.435873 4.730393 46 47 48 46 H 0.000000 47 H 1.774813 0.000000 48 H 1.770538 1.771138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375730 0.0722916 0.0647902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1932003684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00940 SCF Done: E(RM06L) = -1795.28713731 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59028 -24.54346 -24.53346 -18.99420 -14.28233 Alpha occ. eigenvalues -- -14.21734 -14.21173 -14.19691 -14.18680 -10.15844 Alpha occ. eigenvalues -- -10.15517 -10.15311 -10.14606 -10.12972 -10.12070 Alpha occ. eigenvalues -- -10.11777 -10.11467 -10.11287 -10.10870 -10.10814 Alpha occ. eigenvalues -- -10.10254 -10.09888 -10.09500 -10.09401 -10.09338 Alpha occ. eigenvalues -- -10.08752 -10.08677 -10.08435 -10.08415 -10.08038 Alpha occ. eigenvalues -- -10.06487 -7.94438 -5.85582 -5.85167 -5.84779 Alpha occ. eigenvalues -- -1.21336 -1.20852 -1.04620 -1.01690 -0.95006 Alpha occ. eigenvalues -- -0.87736 -0.87309 -0.84690 -0.84573 -0.81361 Alpha occ. eigenvalues -- -0.79564 -0.78260 -0.77041 -0.74727 -0.73602 Alpha occ. eigenvalues -- -0.72693 -0.70907 -0.70094 -0.64401 -0.63248 Alpha occ. eigenvalues -- -0.61434 -0.60030 -0.59634 -0.58922 -0.57423 Alpha occ. eigenvalues -- -0.56269 -0.55958 -0.53074 -0.52733 -0.51046 Alpha occ. eigenvalues -- -0.50514 -0.50262 -0.49049 -0.48033 -0.46863 Alpha occ. eigenvalues -- -0.45793 -0.44827 -0.44060 -0.43779 -0.43033 Alpha occ. eigenvalues -- -0.42786 -0.42261 -0.41721 -0.41188 -0.40740 Alpha occ. eigenvalues -- -0.40389 -0.40178 -0.39737 -0.39326 -0.39141 Alpha occ. eigenvalues -- -0.38192 -0.37906 -0.37579 -0.36905 -0.35484 Alpha occ. eigenvalues -- -0.35215 -0.34944 -0.34464 -0.33880 -0.33486 Alpha occ. eigenvalues -- -0.32998 -0.32857 -0.32645 -0.31520 -0.31242 Alpha occ. eigenvalues -- -0.30767 -0.30355 -0.28480 -0.27548 -0.26863 Alpha occ. eigenvalues -- -0.26539 -0.25768 -0.25411 -0.25178 -0.24722 Alpha occ. eigenvalues -- -0.23804 -0.22311 -0.21607 Alpha virt. eigenvalues -- -0.09094 -0.06233 -0.04886 -0.04383 -0.02922 Alpha virt. eigenvalues -- -0.02287 -0.01327 0.00115 0.00154 0.02070 Alpha virt. eigenvalues -- 0.05768 0.06667 0.07279 0.08268 0.08865 Alpha virt. eigenvalues -- 0.09870 0.10093 0.11335 0.11405 0.11654 Alpha virt. eigenvalues -- 0.12599 0.12739 0.13095 0.13927 0.14579 Alpha virt. eigenvalues -- 0.14720 0.14961 0.15394 0.15946 0.16201 Alpha virt. eigenvalues -- 0.16987 0.17142 0.17510 0.18490 0.19441 Alpha virt. eigenvalues -- 0.20233 0.20490 0.20843 0.21467 0.21834 Alpha virt. eigenvalues -- 0.22831 0.23728 0.24390 0.24699 0.25580 Alpha virt. eigenvalues -- 0.26721 0.28274 0.28591 0.28912 0.29931 Alpha virt. eigenvalues -- 0.31214 0.31395 0.32379 0.33343 0.34578 Alpha virt. eigenvalues -- 0.36114 0.36924 0.37951 0.38133 0.39002 Alpha virt. eigenvalues -- 0.40242 0.41806 0.43392 0.44910 0.46714 Alpha virt. eigenvalues -- 0.47249 0.48041 0.49002 0.49429 0.50019 Alpha virt. eigenvalues -- 0.50469 0.51463 0.51948 0.52050 0.52647 Alpha virt. eigenvalues -- 0.53502 0.53637 0.53851 0.54498 0.54899 Alpha virt. eigenvalues -- 0.55356 0.55797 0.56082 0.56690 0.57005 Alpha virt. eigenvalues -- 0.57049 0.57422 0.57723 0.58483 0.58518 Alpha virt. eigenvalues -- 0.58731 0.59366 0.59921 0.60314 0.60840 Alpha virt. eigenvalues -- 0.61854 0.62008 0.62858 0.63794 0.63954 Alpha virt. eigenvalues -- 0.64404 0.64698 0.64942 0.65402 0.67160 Alpha virt. eigenvalues -- 0.68621 0.68629 0.69535 0.70291 0.71326 Alpha virt. eigenvalues -- 0.71476 0.72028 0.72680 0.73657 0.74516 Alpha virt. eigenvalues -- 0.75250 0.75581 0.76070 0.76287 0.76943 Alpha virt. eigenvalues -- 0.77557 0.77820 0.78304 0.78697 0.79507 Alpha virt. eigenvalues -- 0.79856 0.80162 0.80222 0.81009 0.81656 Alpha virt. eigenvalues -- 0.81822 0.82766 0.83065 0.83888 0.84349 Alpha virt. eigenvalues -- 0.84634 0.85194 0.85827 0.86354 0.86605 Alpha virt. eigenvalues -- 0.86959 0.87317 0.88029 0.88271 0.89462 Alpha virt. eigenvalues -- 0.90401 0.91120 0.91908 0.92442 0.92839 Alpha virt. eigenvalues -- 0.94195 0.94384 0.95080 0.96881 0.96944 Alpha virt. eigenvalues -- 0.98643 0.99017 1.00524 1.00839 1.01291 Alpha virt. eigenvalues -- 1.03533 1.04029 1.05329 1.07238 1.08753 Alpha virt. eigenvalues -- 1.09033 1.10205 1.10467 1.10891 1.12724 Alpha virt. eigenvalues -- 1.13356 1.13886 1.15570 1.16161 1.16667 Alpha virt. eigenvalues -- 1.17475 1.18935 1.19356 1.20121 1.20267 Alpha virt. eigenvalues -- 1.21018 1.22527 1.23369 1.25653 1.25930 Alpha virt. eigenvalues -- 1.26843 1.27203 1.27840 1.28321 1.29366 Alpha virt. eigenvalues -- 1.30148 1.31517 1.32550 1.33042 1.33224 Alpha virt. eigenvalues -- 1.33557 1.33750 1.34236 1.34347 1.35329 Alpha virt. eigenvalues -- 1.36058 1.37098 1.38273 1.38877 1.39774 Alpha virt. eigenvalues -- 1.41038 1.42303 1.42999 1.44074 1.44864 Alpha virt. eigenvalues -- 1.46135 1.46359 1.47329 1.48402 1.48831 Alpha virt. eigenvalues -- 1.49940 1.51151 1.51851 1.53596 1.54013 Alpha virt. eigenvalues -- 1.54861 1.56193 1.58708 1.61067 1.61213 Alpha virt. eigenvalues -- 1.61733 1.64287 1.65657 1.67461 1.67650 Alpha virt. eigenvalues -- 1.68975 1.72558 1.72837 1.73518 1.73940 Alpha virt. eigenvalues -- 1.75315 1.75723 1.76625 1.77368 1.78262 Alpha virt. eigenvalues -- 1.78544 1.79256 1.80050 1.80824 1.81151 Alpha virt. eigenvalues -- 1.81951 1.82263 1.83095 1.84559 1.84984 Alpha virt. eigenvalues -- 1.85734 1.86322 1.86651 1.88180 1.88421 Alpha virt. eigenvalues -- 1.89256 1.90262 1.90966 1.91424 1.91815 Alpha virt. eigenvalues -- 1.92125 1.92191 1.92527 1.93067 1.93781 Alpha virt. eigenvalues -- 1.94535 1.96050 1.96304 1.96556 1.97516 Alpha virt. eigenvalues -- 1.98111 1.99628 2.01161 2.01191 2.02855 Alpha virt. eigenvalues -- 2.03624 2.04432 2.04975 2.06042 2.06543 Alpha virt. eigenvalues -- 2.07325 2.07900 2.08622 2.08998 2.10726 Alpha virt. eigenvalues -- 2.10844 2.11859 2.13060 2.14608 2.15105 Alpha virt. eigenvalues -- 2.16011 2.17339 2.20519 2.21573 2.22578 Alpha virt. eigenvalues -- 2.23018 2.24506 2.24700 2.26377 2.26709 Alpha virt. eigenvalues -- 2.27119 2.27730 2.28825 2.29902 2.30245 Alpha virt. eigenvalues -- 2.30751 2.32212 2.32971 2.33439 2.34019 Alpha virt. eigenvalues -- 2.35966 2.36099 2.36475 2.37056 2.37664 Alpha virt. eigenvalues -- 2.39635 2.40186 2.40947 2.41589 2.41727 Alpha virt. eigenvalues -- 2.42550 2.44255 2.44993 2.46507 2.47287 Alpha virt. eigenvalues -- 2.48105 2.49174 2.49883 2.50380 2.51106 Alpha virt. eigenvalues -- 2.52470 2.53376 2.53607 2.55340 2.56093 Alpha virt. eigenvalues -- 2.57600 2.58268 2.58786 2.59609 2.61074 Alpha virt. eigenvalues -- 2.61309 2.61953 2.63085 2.63997 2.64461 Alpha virt. eigenvalues -- 2.65350 2.66311 2.66902 2.67248 2.68089 Alpha virt. eigenvalues -- 2.69079 2.71087 2.71435 2.72782 2.73179 Alpha virt. eigenvalues -- 2.74836 2.76756 2.77933 2.78531 2.78854 Alpha virt. eigenvalues -- 2.80186 2.81725 2.82885 2.84686 2.85313 Alpha virt. eigenvalues -- 2.86062 2.86133 2.87646 2.90031 2.92043 Alpha virt. eigenvalues -- 2.93093 2.94444 2.96278 2.96824 2.98396 Alpha virt. eigenvalues -- 3.00014 3.01249 3.06335 3.08427 3.10263 Alpha virt. eigenvalues -- 3.10774 3.11351 3.12494 3.13345 3.17115 Alpha virt. eigenvalues -- 3.18206 3.22279 3.22530 3.24862 3.26699 Alpha virt. eigenvalues -- 3.30720 3.31007 3.31389 3.34446 3.38577 Alpha virt. eigenvalues -- 3.40886 3.42806 3.44088 3.46447 3.49541 Alpha virt. eigenvalues -- 3.49877 3.51274 3.51730 3.52319 3.54375 Alpha virt. eigenvalues -- 3.57322 3.58307 3.65895 3.81198 3.86256 Alpha virt. eigenvalues -- 3.86420 4.02478 4.12058 4.14090 4.14331 Alpha virt. eigenvalues -- 4.17456 4.18590 4.21321 4.22933 4.23151 Alpha virt. eigenvalues -- 4.26755 4.30471 4.33228 4.34965 4.39142 Alpha virt. eigenvalues -- 4.41072 4.46280 4.48562 4.51124 4.52255 Alpha virt. eigenvalues -- 4.53428 4.55681 4.61705 4.72584 4.73254 Alpha virt. eigenvalues -- 4.76811 4.84345 4.95149 5.00262 5.35360 Alpha virt. eigenvalues -- 5.78139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.331245 -0.000066 0.000000 -0.000362 -0.000022 -0.000002 2 F -0.000066 9.154963 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.142890 0.000000 -0.000000 -0.000000 4 O -0.000362 0.000018 0.000000 8.277762 -0.002243 0.002607 5 N -0.000022 -0.000069 -0.000000 -0.002243 6.743210 0.274376 6 N -0.000002 -0.000001 -0.000000 0.002607 0.274376 6.828524 7 N -0.000000 -0.000000 0.000000 -0.000070 -0.082510 -0.068334 8 N -0.077931 -0.000000 0.000000 -0.011938 -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 0.000344 -0.120846 0.459565 11 C -0.000000 0.000020 -0.000001 0.000864 0.372846 -0.105438 12 C 0.000770 -0.005378 0.000000 -0.055981 0.234621 -0.050420 13 C 0.001834 0.001149 -0.000034 0.218032 -0.053154 -0.001814 14 C -0.060167 -0.006953 0.000000 -0.049651 0.003738 -0.000007 15 C 0.001064 -0.000074 -0.000000 -0.004929 -0.000089 0.000000 16 C 0.291471 0.000246 -0.000000 -0.007487 0.000009 -0.000038 17 C 0.306800 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086472 0.000000 -0.000000 0.000405 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002397 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000249 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000048 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000234 -0.055518 0.003245 -0.050329 -0.003125 0.000031 27 C 0.000003 0.003007 -0.033372 -0.007659 0.000326 0.000043 28 C 0.000000 -0.000076 0.256756 0.000548 -0.000020 0.000001 29 C 0.000000 0.002990 -0.038947 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040121 0.003179 -0.000069 0.000002 0.000000 31 C -0.000013 0.251691 0.000136 0.002237 -0.000773 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005031 -0.046684 33 H -0.000000 -0.000040 -0.000001 0.000027 -0.043646 0.002945 34 H 0.000741 0.000002 0.000000 0.281833 -0.000786 0.002695 35 H -0.004950 0.014141 -0.000000 0.003389 -0.000034 -0.000002 36 H -0.029111 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000028 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000018 -0.000000 -0.000000 0.000128 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000762 0.012063 -0.000058 0.000019 42 H -0.000000 -0.000020 -0.000901 0.000000 0.000000 0.000000 43 H 0.000000 -0.000163 -0.000019 0.000000 0.000000 0.000000 44 H 0.000135 0.012177 -0.000000 0.003213 -0.032823 0.002764 45 H -0.001807 0.000135 -0.000000 -0.002391 -0.033991 0.003885 46 H 0.000109 -0.000006 0.000000 0.011189 -0.000002 -0.000000 47 H 0.001243 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000220 0.000075 -0.000000 0.000065 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077931 -0.000000 -0.000000 -0.000000 0.000770 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005378 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000070 -0.011938 0.000000 0.000344 0.000864 -0.055981 5 N -0.082510 -0.000014 -0.000000 -0.120846 0.372846 0.234621 6 N -0.068334 -0.000029 -0.000000 0.459565 -0.105438 -0.050420 7 N 6.784715 0.000000 0.000000 0.447740 0.503542 0.005957 8 N 0.000000 6.999956 -0.000000 0.000000 -0.000003 -0.005057 9 N 0.000000 -0.000000 6.737117 -0.000000 -0.000000 0.000000 10 C 0.447740 0.000000 -0.000000 4.736109 -0.130130 0.008860 11 C 0.503542 -0.000003 -0.000000 -0.130130 4.731031 -0.035253 12 C 0.005957 -0.005057 0.000000 0.008860 -0.035253 5.067478 13 C 0.000042 -0.001674 -0.000000 0.000239 -0.004362 0.331185 14 C -0.000000 -0.061173 0.000000 0.000006 0.000119 -0.071354 15 C 0.000000 -0.003492 -0.000000 -0.000000 -0.000001 0.004879 16 C -0.000000 0.399926 0.000000 0.000001 -0.000010 -0.006635 17 C 0.000000 -0.110488 -0.000000 0.000000 0.000000 -0.000043 18 C 0.000000 0.414762 -0.000000 -0.000000 -0.000000 -0.000012 19 C -0.000000 -0.000000 0.879949 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.060857 0.000009 0.000000 -0.000000 0.000023 21 C -0.000000 0.004355 -0.000092 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000126 0.000276 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000007 -0.091892 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000584 0.000336 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.006531 -0.000091 0.000000 0.000000 -0.000004 26 C -0.000208 0.000043 0.000000 -0.000062 0.004099 -0.065440 27 C -0.000295 0.000001 -0.000000 0.000095 0.001880 -0.000028 28 C -0.000033 0.000000 0.000000 0.000004 0.000027 0.000008 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000102 0.000001 30 C 0.000006 0.000000 0.000000 -0.000001 -0.000411 -0.000005 31 C 0.000054 0.000003 0.000000 0.000002 -0.000301 0.000435 32 H -0.040099 0.000000 0.000000 0.404469 0.006408 -0.000132 33 H -0.027475 0.000000 -0.000000 0.006217 0.389691 0.002606 34 H 0.000007 0.038519 0.000000 0.000002 0.000055 -0.003597 35 H 0.000000 0.003794 -0.000000 -0.000000 -0.000001 -0.001387 36 H 0.000000 0.003672 0.000000 0.000000 0.000000 0.000000 37 H -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000728 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000706 0.000000 0.000000 -0.000000 40 H -0.000000 0.008626 -0.000000 0.000000 -0.000000 0.000007 41 H 0.000014 0.000004 -0.000000 0.000052 -0.000094 0.000384 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000005 44 H 0.000074 0.000169 0.000000 -0.000210 -0.001403 0.374344 45 H -0.000203 0.001911 -0.000000 -0.000096 0.003915 0.381834 46 H 0.000000 0.003571 -0.000000 0.000000 -0.000000 0.000375 47 H 0.000000 -0.000059 0.000000 -0.000000 0.000000 -0.000058 48 H -0.000000 0.000053 0.000000 -0.000000 0.000001 0.000044 13 14 15 16 17 18 1 S 0.001834 -0.060167 0.001064 0.291471 0.306800 -0.086472 2 F 0.001149 -0.006953 -0.000074 0.000246 -0.000000 0.000000 3 F -0.000034 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 O 0.218032 -0.049651 -0.004929 -0.007487 -0.000033 0.000405 5 N -0.053154 0.003738 -0.000089 0.000009 0.000000 0.000001 6 N -0.001814 -0.000007 0.000000 -0.000038 0.000001 -0.000003 7 N 0.000042 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 N -0.001674 -0.061173 -0.003492 0.399926 -0.110488 0.414762 9 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000239 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.004362 0.000119 -0.000001 -0.000010 0.000000 -0.000000 12 C 0.331185 -0.071354 0.004879 -0.006635 -0.000043 -0.000012 13 C 4.863273 0.333211 -0.046673 -0.033030 -0.000023 0.000231 14 C 0.333211 5.164293 0.338370 0.333072 0.002633 0.004560 15 C -0.046673 0.338370 5.019166 -0.056851 0.000011 -0.000009 16 C -0.033030 0.333072 -0.056851 5.165710 -0.058531 -0.073343 17 C -0.000023 0.002633 0.000011 -0.058531 5.479099 0.498770 18 C 0.000231 0.004560 -0.000009 -0.073343 0.498770 4.649992 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 20 C -0.000016 -0.000078 0.000003 0.011121 -0.067422 0.387708 21 C -0.000000 0.000003 -0.000000 -0.000060 -0.016957 -0.044712 22 C 0.000000 -0.000000 -0.000000 0.000003 0.000208 0.005977 23 C -0.000000 0.000000 0.000000 0.000000 -0.000003 0.000187 24 C 0.000000 -0.000000 0.000000 -0.000014 -0.000187 0.006331 25 C 0.000005 -0.000020 -0.000002 -0.000001 0.009620 -0.045900 26 C 0.303953 -0.052957 -0.007636 0.005743 0.000000 0.000006 27 C -0.036624 0.001108 0.000427 -0.000098 -0.000000 -0.000000 28 C 0.003782 -0.000003 -0.000006 0.000001 0.000000 -0.000000 29 C -0.000279 0.000015 0.000011 0.000000 -0.000000 0.000000 30 C 0.006254 -0.000128 -0.000074 -0.000002 0.000000 0.000000 31 C -0.054494 -0.003199 -0.001693 0.000068 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000227 0.000009 -0.000000 0.000000 -0.000000 0.000000 34 H -0.022652 -0.006241 0.000321 -0.004216 0.000277 0.000426 35 H -0.029338 0.376187 -0.033782 -0.038410 0.000059 0.000006 36 H 0.000001 -0.000041 0.000001 0.002603 0.366653 -0.007737 37 H 0.000000 0.000000 -0.000000 -0.000001 0.003709 -0.008034 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000142 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000126 40 H -0.000017 0.000005 0.000001 -0.000142 0.000308 -0.009188 41 H -0.010618 0.000375 0.000022 -0.000009 0.000000 -0.000000 42 H 0.000009 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000124 0.000001 0.000001 -0.000000 0.000000 -0.000000 44 H -0.034229 0.001194 -0.000132 0.000551 0.000001 -0.000014 45 H -0.035579 -0.008467 0.000014 0.003905 -0.000056 0.000551 46 H -0.006996 -0.035298 0.389074 -0.008446 -0.000001 0.000017 47 H 0.004410 -0.030802 0.389293 -0.003986 -0.000060 -0.000016 48 H -0.007679 -0.031222 0.385316 0.005617 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.002397 0.000249 0.000004 -0.000001 0.000017 2 F 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000068 0.000000 -0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000004 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.060857 0.004355 -0.000126 -0.000007 0.000584 9 N 0.879949 0.000009 -0.000092 0.000276 -0.091892 0.000336 10 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000023 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000016 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000078 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000003 -0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 0.011121 -0.000060 0.000003 0.000000 -0.000014 17 C -0.000000 -0.067422 -0.016957 0.000208 -0.000003 -0.000187 18 C -0.000006 0.387708 -0.044712 0.005977 0.000187 0.006331 19 C 4.656503 0.000640 0.004630 -0.039894 0.268560 -0.039714 20 C 0.000640 4.772193 0.536162 -0.033837 -0.017382 -0.035677 21 C 0.004630 0.536162 4.963518 0.513668 -0.045276 -0.045402 22 C -0.039894 -0.033837 0.513668 4.888250 0.527228 -0.033273 23 C 0.268560 -0.017382 -0.045276 0.527228 4.886811 0.525798 24 C -0.039714 -0.035677 -0.045402 -0.033273 0.525798 4.909362 25 C 0.004219 0.504958 -0.060149 -0.043266 -0.044503 0.496570 26 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000575 -0.000005 -0.000000 -0.000000 0.000020 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.003849 0.001640 0.000057 -0.000000 0.000000 37 H -0.000171 -0.034973 0.371949 -0.027353 0.002403 0.000564 38 H -0.003526 0.001489 -0.024604 0.375678 -0.036389 0.003292 39 H -0.003673 0.001539 0.000439 0.003374 -0.036916 0.376559 40 H -0.000156 -0.035756 0.003880 0.000492 0.002574 -0.031715 41 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000039 -0.000001 0.000000 0.000000 0.000000 46 H -0.000000 -0.000005 -0.000000 0.000000 0.000000 0.000000 47 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000048 -0.000234 0.000003 0.000000 0.000000 -0.000001 2 F -0.000000 -0.055518 0.003007 -0.000076 0.002990 -0.040121 3 F -0.000000 0.003245 -0.033372 0.256756 -0.038947 0.003179 4 O -0.000081 -0.050329 -0.007659 0.000548 -0.000006 -0.000069 5 N -0.000000 -0.003125 0.000326 -0.000020 0.000017 0.000002 6 N 0.000005 0.000031 0.000043 0.000001 0.000000 0.000000 7 N 0.000000 -0.000208 -0.000295 -0.000033 -0.000003 0.000006 8 N -0.006531 0.000043 0.000001 0.000000 -0.000000 0.000000 9 N -0.000091 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000062 0.000095 0.000004 -0.000000 -0.000001 11 C 0.000000 0.004099 0.001880 0.000027 -0.000102 -0.000411 12 C -0.000004 -0.065440 -0.000028 0.000008 0.000001 -0.000005 13 C 0.000005 0.303953 -0.036624 0.003782 -0.000279 0.006254 14 C -0.000020 -0.052957 0.001108 -0.000003 0.000015 -0.000128 15 C -0.000002 -0.007636 0.000427 -0.000006 0.000011 -0.000074 16 C -0.000001 0.005743 -0.000098 0.000001 0.000000 -0.000002 17 C 0.009620 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.045900 0.000006 -0.000000 -0.000000 0.000000 0.000000 19 C 0.004219 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.504958 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.060149 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.043266 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 C -0.044503 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.496570 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 C 4.977991 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.203437 0.441745 -0.024880 -0.019789 -0.069246 27 C 0.000000 0.441745 5.139536 0.482116 -0.080900 -0.032707 28 C -0.000000 -0.024880 0.482116 4.468764 0.511853 -0.026959 29 C 0.000000 -0.019789 -0.080900 0.511853 5.080756 0.445822 30 C -0.000000 -0.069246 -0.032707 -0.026959 0.445822 5.053976 31 C -0.000000 0.457415 -0.038171 -0.030774 -0.039548 0.521409 32 H 0.000000 -0.000000 0.000001 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000288 -0.000677 0.000003 0.000226 0.000958 34 H 0.000113 0.006617 0.000190 -0.000005 0.000000 0.000003 35 H 0.000000 -0.007382 -0.000106 0.000006 -0.000014 0.000219 36 H -0.000156 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.003778 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000511 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.025045 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.376848 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027328 0.370762 -0.033498 0.004365 -0.000064 42 H -0.000000 0.000218 0.003987 -0.030679 0.371513 -0.024799 43 H 0.000000 0.003597 0.000344 0.001694 -0.022279 0.368163 44 H 0.000000 -0.007671 -0.000032 0.000003 -0.000008 0.000152 45 H -0.000001 0.005420 -0.000072 0.000001 -0.000000 -0.000001 46 H -0.000003 -0.001299 0.000347 -0.000004 -0.000000 0.000003 47 H 0.000000 -0.000009 0.000018 0.000001 -0.000000 0.000000 48 H 0.000000 0.007277 -0.000089 -0.000063 -0.000019 -0.000084 31 32 33 34 35 36 1 S -0.000013 0.000000 -0.000000 0.000741 -0.004950 -0.029111 2 F 0.251691 -0.000000 -0.000040 0.000002 0.014141 0.000000 3 F 0.000136 0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.002237 0.000002 0.000027 0.281833 0.003389 0.000000 5 N -0.000773 0.005031 -0.043646 -0.000786 -0.000034 0.000000 6 N -0.000012 -0.046684 0.002945 0.002695 -0.000002 0.000000 7 N 0.000054 -0.040099 -0.027475 0.000007 0.000000 0.000000 8 N 0.000003 0.000000 0.000000 0.038519 0.003794 0.003672 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.404469 0.006217 0.000002 -0.000000 0.000000 11 C -0.000301 0.006408 0.389691 0.000055 -0.000001 0.000000 12 C 0.000435 -0.000132 0.002606 -0.003597 -0.001387 0.000000 13 C -0.054494 0.000003 -0.000227 -0.022652 -0.029338 0.000001 14 C -0.003199 -0.000000 0.000009 -0.006241 0.376187 -0.000041 15 C -0.001693 0.000000 -0.000000 0.000321 -0.033782 0.000001 16 C 0.000068 -0.000000 0.000000 -0.004216 -0.038410 0.002603 17 C 0.000000 -0.000000 -0.000000 0.000277 0.000059 0.366653 18 C 0.000000 0.000000 0.000000 0.000426 0.000006 -0.007737 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000575 0.000003 -0.003849 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001640 22 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000057 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000020 0.000000 0.000000 25 C -0.000000 0.000000 -0.000000 0.000113 0.000000 -0.000156 26 C 0.457415 -0.000000 -0.000288 0.006617 -0.007382 -0.000000 27 C -0.038171 0.000001 -0.000677 0.000190 -0.000106 0.000000 28 C -0.030774 0.000000 0.000003 -0.000005 0.000006 -0.000000 29 C -0.039548 -0.000000 0.000226 0.000000 -0.000014 0.000000 30 C 0.521409 0.000000 0.000958 0.000003 0.000219 -0.000000 31 C 4.591605 -0.000000 0.000786 -0.000102 0.000284 -0.000000 32 H -0.000000 0.502795 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000786 -0.000107 0.486195 -0.000003 -0.000002 -0.000000 34 H -0.000102 -0.000000 -0.000003 0.343319 -0.000009 -0.000002 35 H 0.000284 0.000000 -0.000002 -0.000009 0.568828 -0.000004 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 0.454881 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000525 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.000546 0.000000 -0.000003 41 H 0.003283 0.000000 0.000002 -0.000253 -0.000021 0.000000 42 H 0.002104 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.029793 0.000000 0.000013 -0.000000 0.000003 0.000000 44 H -0.000663 0.000006 0.000361 0.000145 0.000066 0.000000 45 H 0.000062 -0.000019 -0.000120 0.002322 0.000302 -0.000003 46 H 0.000034 -0.000000 -0.000000 -0.000253 0.004829 -0.000000 47 H 0.000052 -0.000000 0.000000 -0.000043 -0.003292 0.000000 48 H 0.000530 -0.000000 0.000000 -0.000021 -0.003795 -0.000000 37 38 39 40 41 42 1 S -0.000028 -0.000000 -0.000000 0.000018 0.000001 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000016 -0.000020 3 F 0.000000 0.000000 -0.000000 -0.000000 -0.000762 -0.000901 4 O 0.000000 -0.000000 -0.000000 0.000128 0.012063 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000058 0.000000 6 N -0.000000 0.000000 0.000000 -0.000006 0.000019 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000014 0.000000 8 N 0.000001 0.000001 -0.000001 0.008626 0.000004 0.000000 9 N -0.000000 0.000728 0.000706 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 0.000052 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000094 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000384 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000017 -0.010618 0.000009 14 C 0.000000 0.000000 -0.000000 0.000005 0.000375 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000022 0.000000 16 C -0.000001 -0.000000 -0.000000 -0.000142 -0.000009 0.000000 17 C 0.003709 0.000001 0.000002 0.000308 0.000000 0.000000 18 C -0.008034 -0.000142 -0.000126 -0.009188 -0.000000 -0.000000 19 C -0.000171 -0.003526 -0.003673 -0.000156 -0.000000 0.000000 20 C -0.034973 0.001489 0.001539 -0.035756 -0.000000 -0.000000 21 C 0.371949 -0.024604 0.000439 0.003880 -0.000000 -0.000000 22 C -0.027353 0.375678 0.003374 0.000492 0.000000 -0.000000 23 C 0.002403 -0.036389 -0.036916 0.002574 -0.000000 -0.000000 24 C 0.000564 0.003292 0.376559 -0.031715 0.000000 0.000000 25 C 0.003778 0.000511 -0.025045 0.376848 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027328 0.000218 27 C -0.000000 -0.000000 0.000000 0.000000 0.370762 0.003987 28 C -0.000000 -0.000000 0.000000 0.000000 -0.033498 -0.030679 29 C 0.000000 0.000000 0.000000 -0.000000 0.004365 0.371513 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000064 -0.024799 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003283 0.002104 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000000 0.000546 -0.000253 -0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.000525 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.533806 -0.003790 0.000017 -0.000150 0.000000 -0.000000 38 H -0.003790 0.502751 -0.000141 0.000016 0.000000 0.000000 39 H 0.000017 -0.000141 0.503314 -0.003743 0.000000 -0.000000 40 H -0.000150 0.000016 -0.003743 0.522428 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.493668 -0.000133 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000133 0.498956 43 H -0.000000 -0.000000 0.000000 -0.000000 0.000012 -0.004073 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000022 0.000000 45 H -0.000000 0.000000 0.000000 0.000001 -0.000016 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000038 0.000017 -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 -0.000018 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000135 -0.001807 0.000109 0.001243 -0.000220 2 F -0.000163 0.012177 0.000135 -0.000006 -0.000002 0.000075 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003213 -0.002391 0.011189 0.000176 0.000065 5 N 0.000000 -0.032823 -0.033991 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002764 0.003885 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000074 -0.000203 0.000000 0.000000 -0.000000 8 N 0.000000 0.000169 0.001911 0.003571 -0.000059 0.000053 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000210 -0.000096 0.000000 -0.000000 -0.000000 11 C -0.000004 -0.001403 0.003915 -0.000000 0.000000 0.000001 12 C 0.000005 0.374344 0.381834 0.000375 -0.000058 0.000044 13 C -0.000124 -0.034229 -0.035579 -0.006996 0.004410 -0.007679 14 C 0.000001 0.001194 -0.008467 -0.035298 -0.030802 -0.031222 15 C 0.000001 -0.000132 0.000014 0.389074 0.389293 0.385316 16 C -0.000000 0.000551 0.003905 -0.008446 -0.003986 0.005617 17 C 0.000000 0.000001 -0.000056 -0.000001 -0.000060 0.000001 18 C -0.000000 -0.000014 0.000551 0.000017 -0.000016 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000039 -0.000005 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000003 0.000000 0.000000 26 C 0.003597 -0.007671 0.005420 -0.001299 -0.000009 0.007277 27 C 0.000344 -0.000032 -0.000072 0.000347 0.000018 -0.000089 28 C 0.001694 0.000003 0.000001 -0.000004 0.000001 -0.000063 29 C -0.022279 -0.000008 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368163 0.000152 -0.000001 0.000003 0.000000 -0.000084 31 C -0.029793 -0.000663 0.000062 0.000034 0.000052 0.000530 32 H 0.000000 0.000006 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000013 0.000361 -0.000120 -0.000000 0.000000 0.000000 34 H -0.000000 0.000145 0.002322 -0.000253 -0.000043 -0.000021 35 H 0.000003 0.000066 0.000302 0.004829 -0.003292 -0.003795 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004073 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.495515 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.529862 -0.021801 -0.000013 -0.000001 -0.000003 45 H -0.000000 -0.021801 0.533667 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000003 0.550312 -0.027109 -0.027004 47 H 0.000000 -0.000001 -0.000003 -0.027109 0.550562 -0.026237 48 H -0.000001 -0.000003 -0.000003 -0.027004 -0.026237 0.556909 Mulliken charges: 1 1 S 0.323238 2 F -0.332110 3 F -0.332169 4 O -0.621742 5 N -0.259973 6 N -0.304668 7 N -0.522921 8 N -0.540572 9 N -0.527045 10 C 0.187641 11 C 0.263020 12 C -0.113033 13 C 0.312024 14 C -0.141139 15 C -0.372531 16 C 0.071264 17 C -0.414352 18 C 0.305785 19 C 0.272639 20 C 0.072158 21 C -0.163234 22 C -0.137466 23 C 0.058807 24 C -0.133450 25 C -0.148913 26 C -0.049444 27 C -0.215106 28 C 0.421434 29 C -0.215673 30 C -0.205477 31 C 0.367346 32 H 0.168327 33 H 0.182546 34 H 0.360613 35 H 0.150414 36 H 0.210871 37 H 0.157748 38 H 0.184123 39 H 0.183695 40 H 0.164962 41 H 0.187867 42 H 0.183820 43 H 0.187106 44 H 0.173808 45 H 0.166747 46 H 0.146527 47 H 0.145920 48 H 0.140572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323238 2 F -0.332110 3 F -0.332169 4 O -0.261130 5 N -0.259973 6 N -0.304668 7 N -0.522921 8 N -0.540572 9 N -0.527045 10 C 0.355968 11 C 0.445566 12 C 0.227522 13 C 0.312024 14 C 0.009274 15 C 0.060488 16 C 0.071264 17 C -0.203481 18 C 0.305785 19 C 0.272639 20 C 0.072158 21 C -0.005486 22 C 0.046656 23 C 0.058807 24 C 0.050245 25 C 0.016049 26 C -0.049444 27 C -0.027239 28 C 0.421434 29 C -0.031854 30 C -0.018371 31 C 0.367346 Electronic spatial extent (au): = 99961.4162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5522 Y= 1.1387 Z= -3.2889 Tot= 11.1113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3212 YY= -184.5788 ZZ= -235.9370 XY= -85.0299 XZ= -81.5578 YZ= -5.1724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9578 YY= 21.7002 ZZ= -29.6580 XY= -85.0299 XZ= -81.5578 YZ= -5.1724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.1493 YYY= -4902.7435 ZZZ= -3955.3608 XYY= -883.2629 XXY= -1654.4890 XXZ= -1194.6251 XZZ= -934.3828 YZZ= -1567.3888 YYZ= -1145.5340 XYZ= -494.5051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4030.1030 YYYY= -90298.9832 ZZZZ= -59807.5017 XXXY= -2091.6809 XXXZ= -2673.5429 YYYX= -10417.0987 YYYZ= -26064.9630 ZZZX= -11888.6900 ZZZY= -24174.9205 XXYY= -15876.7048 XXZZ= -10740.7577 YYZZ= -21450.4874 XXYZ= -8305.7921 YYXZ= -4341.7559 ZZXY= -4939.9578 N-N= 3.125193200368D+03 E-N=-1.045265385844D+04 KE= 1.783702146041D+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 0.000924493 -0.000556194 0.000627716 2 9 0.001263291 -0.000407841 -0.000607509 3 9 0.002804616 -0.000751955 -0.001562488 4 8 0.002915931 0.000024443 0.000645629 5 7 0.000854847 0.001556714 -0.001829096 6 7 0.000686607 0.001480967 -0.001264259 7 7 0.002381220 0.000085819 0.000880245 8 7 0.001797427 -0.000030370 -0.000737133 9 7 0.000981663 -0.000522922 0.000852551 10 6 0.002650240 -0.000063125 0.001667299 11 6 -0.004870561 -0.002245122 -0.000123264 12 6 -0.002571796 -0.000697744 -0.000026903 13 6 -0.001974110 0.000536449 -0.000842971 14 6 -0.000088633 0.000459240 0.000082388 15 6 0.000093478 0.000181920 -0.000168049 16 6 -0.001510535 0.000401689 0.000431608 17 6 -0.000258322 0.000034318 -0.000042225 18 6 -0.000444513 0.000277803 -0.000052458 19 6 -0.001713826 0.000988799 -0.001641523 20 6 -0.000391168 0.000096114 -0.000293447 21 6 -0.000919358 0.000310715 0.000885486 22 6 -0.000369259 -0.000117042 0.001353159 23 6 -0.000040776 -0.000004041 0.000055088 24 6 0.001531994 -0.000385505 -0.000794776 25 6 0.000532864 -0.000094680 -0.000222680 26 6 -0.000213292 0.000201794 0.000492808 27 6 0.000538241 0.000229654 -0.000383373 28 6 -0.003425711 0.000856473 0.001992342 29 6 0.000450065 -0.000087807 -0.000328462 30 6 -0.000208950 0.000052044 0.000005445 31 6 -0.000908156 0.000324943 0.000317338 32 1 0.000292286 0.000018582 0.000174152 33 1 -0.000102195 -0.000051477 0.000476224 34 1 -0.001258253 -0.001282135 0.000602955 35 1 0.000419883 -0.000388776 0.000116141 36 1 -0.000269870 0.000195384 -0.000031991 37 1 0.000402735 -0.000368260 0.000078432 38 1 -0.000436757 0.000200714 -0.000217002 39 1 -0.000148711 0.000076898 -0.000386189 40 1 0.000372697 -0.000202707 0.000112695 41 1 -0.000006155 -0.000197031 -0.000389267 42 1 -0.000318640 0.000102203 0.000020944 43 1 0.000274447 -0.000052577 -0.000150796 44 1 0.000610958 -0.000319594 0.000504010 45 1 -0.000351785 0.000194331 -0.000333804 46 1 -0.000006826 -0.000367257 0.000071378 47 1 0.000215354 0.000338731 0.000030357 48 1 -0.000187183 -0.000032577 -0.000046726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870561 RMS 0.000986299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004082561 RMS 0.000617789 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00387 0.00499 0.00766 Eigenvalues --- 0.01121 0.01245 0.01264 0.01465 0.01619 Eigenvalues --- 0.01679 0.01702 0.01755 0.01755 0.01804 Eigenvalues --- 0.01971 0.02048 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02158 0.02174 0.02175 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02218 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02320 Eigenvalues --- 0.02425 0.02474 0.02512 0.04030 0.04274 Eigenvalues --- 0.04724 0.04984 0.05383 0.05571 0.05667 Eigenvalues --- 0.05815 0.05942 0.07327 0.09492 0.12809 Eigenvalues --- 0.15997 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16266 Eigenvalues --- 0.16627 0.17356 0.17936 0.22000 0.22001 Eigenvalues --- 0.22380 0.22962 0.23131 0.23499 0.23678 Eigenvalues --- 0.23944 0.24000 0.24598 0.24867 0.24974 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26538 0.27618 0.29547 Eigenvalues --- 0.30219 0.30348 0.32378 0.33517 0.34259 Eigenvalues --- 0.34441 0.34447 0.34492 0.34501 0.34556 Eigenvalues --- 0.35252 0.35393 0.35396 0.35438 0.35487 Eigenvalues --- 0.35532 0.35681 0.35685 0.35862 0.35938 Eigenvalues --- 0.36497 0.39159 0.41444 0.41686 0.42253 Eigenvalues --- 0.42786 0.43089 0.44726 0.45107 0.45160 Eigenvalues --- 0.46464 0.46651 0.46692 0.46920 0.47146 Eigenvalues --- 0.47660 0.48009 0.48343 0.48493 0.50717 Eigenvalues --- 0.52719 0.53017 0.53549 0.56566 0.57528 Eigenvalues --- 0.61021 0.62975 1.22351 RFO step: Lambda=-5.92155090D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05654146 RMS(Int)= 0.00064672 Iteration 2 RMS(Cart)= 0.00109433 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00041 0.00000 -0.00137 -0.00137 3.29956 R2 3.23871 -0.00088 0.00000 -0.00270 -0.00270 3.23602 R3 2.57217 -0.00145 0.00000 -0.00274 -0.00274 2.56943 R4 2.53766 0.00329 0.00000 0.00580 0.00580 2.54347 R5 2.65595 0.00225 0.00000 0.00503 0.00503 2.66098 R6 1.83638 0.00113 0.00000 0.00213 0.00213 1.83851 R7 2.56755 0.00155 0.00000 0.00262 0.00262 2.57016 R8 2.55514 -0.00247 0.00000 -0.00472 -0.00472 2.55042 R9 2.72712 0.00203 0.00000 0.00518 0.00518 2.73230 R10 2.50522 0.00016 0.00000 0.00030 0.00030 2.50552 R11 2.56785 0.00027 0.00000 0.00081 0.00081 2.56866 R12 2.49393 0.00408 0.00000 0.00672 0.00671 2.50064 R13 2.46688 0.00056 0.00000 0.00090 0.00090 2.46778 R14 2.60490 0.00047 0.00000 0.00103 0.00103 2.60593 R15 2.20826 0.00140 0.00000 0.00114 0.00114 2.20940 R16 2.04298 0.00034 0.00000 0.00095 0.00095 2.04393 R17 2.04577 -0.00030 0.00000 -0.00084 -0.00084 2.04493 R18 2.92980 0.00002 0.00000 0.00009 0.00009 2.92989 R19 2.06591 -0.00077 0.00000 -0.00224 -0.00224 2.06368 R20 2.06507 -0.00034 0.00000 -0.00099 -0.00099 2.06408 R21 2.95450 -0.00067 0.00000 -0.00252 -0.00252 2.95199 R22 2.87276 0.00066 0.00000 0.00218 0.00218 2.87494 R23 2.88876 -0.00003 0.00000 -0.00011 -0.00011 2.88865 R24 2.83457 -0.00010 0.00000 -0.00030 -0.00030 2.83427 R25 2.06894 -0.00058 0.00000 -0.00168 -0.00168 2.06726 R26 2.06403 0.00021 0.00000 0.00059 0.00059 2.06462 R27 2.06492 -0.00036 0.00000 -0.00104 -0.00104 2.06388 R28 2.06582 0.00003 0.00000 0.00010 0.00010 2.06592 R29 2.59845 0.00014 0.00000 0.00027 0.00027 2.59873 R30 2.04178 0.00008 0.00000 0.00022 0.00022 2.04200 R31 2.76611 -0.00026 0.00000 -0.00072 -0.00072 2.76539 R32 2.69325 -0.00117 0.00000 -0.00280 -0.00280 2.69044 R33 2.65173 0.00094 0.00000 0.00207 0.00207 2.65380 R34 2.65036 0.00113 0.00000 0.00249 0.00249 2.65286 R35 2.61437 -0.00031 0.00000 -0.00063 -0.00063 2.61374 R36 2.05268 -0.00044 0.00000 -0.00124 -0.00124 2.05144 R37 2.65268 0.00094 0.00000 0.00209 0.00209 2.65477 R38 2.05037 -0.00014 0.00000 -0.00038 -0.00038 2.04999 R39 2.65009 0.00079 0.00000 0.00176 0.00176 2.65185 R40 2.61732 -0.00041 0.00000 -0.00085 -0.00085 2.61647 R41 2.05041 -0.00003 0.00000 -0.00007 -0.00007 2.05034 R42 2.04970 -0.00005 0.00000 -0.00014 -0.00014 2.04955 R43 2.63728 0.00057 0.00000 0.00126 0.00126 2.63855 R44 2.63825 0.00008 0.00000 0.00021 0.00021 2.63845 R45 2.62122 -0.00015 0.00000 -0.00033 -0.00033 2.62089 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00021 0.00000 -0.00048 -0.00048 2.62115 R48 2.62815 -0.00020 0.00000 -0.00046 -0.00046 2.62769 R49 2.04820 -0.00002 0.00000 -0.00004 -0.00004 2.04816 R50 2.61789 0.00019 0.00000 0.00041 0.00041 2.61830 R51 2.04891 -0.00018 0.00000 -0.00051 -0.00051 2.04840 A1 1.55816 0.00030 0.00000 0.00081 0.00081 1.55896 A2 1.86458 -0.00108 0.00000 -0.00672 -0.00672 1.85786 A3 1.91419 -0.00054 0.00000 -0.00281 -0.00281 1.91138 A4 2.09560 0.00163 0.00000 0.00700 0.00700 2.10261 A5 2.26876 -0.00109 0.00000 -0.00392 -0.00392 2.26484 A6 1.77307 0.00216 0.00000 0.00804 0.00805 1.78111 A7 1.77867 0.00088 0.00000 0.00516 0.00516 1.78382 A8 1.95703 -0.00095 0.00000 -0.00335 -0.00335 1.95368 A9 2.02585 -0.00219 0.00000 -0.00910 -0.00910 2.01675 A10 2.11298 0.00109 0.00000 0.00449 0.00449 2.11747 A11 2.14433 0.00110 0.00000 0.00461 0.00461 2.14894 A12 1.93289 -0.00031 0.00000 -0.00125 -0.00125 1.93164 A13 2.14041 -0.00010 0.00000 -0.00097 -0.00097 2.13943 A14 2.20986 0.00041 0.00000 0.00219 0.00219 2.21205 A15 1.95561 -0.00063 0.00000 -0.00250 -0.00250 1.95311 A16 1.90850 -0.00022 0.00000 -0.00412 -0.00412 1.90438 A17 1.85688 0.00061 0.00000 0.00611 0.00612 1.86299 A18 1.92833 0.00053 0.00000 0.00212 0.00211 1.93044 A19 1.91797 0.00001 0.00000 0.00113 0.00113 1.91910 A20 1.89435 -0.00029 0.00000 -0.00269 -0.00269 1.89166 A21 1.91935 -0.00002 0.00000 -0.00271 -0.00273 1.91661 A22 1.92651 -0.00041 0.00000 -0.00479 -0.00482 1.92169 A23 1.86132 0.00041 0.00000 0.00652 0.00653 1.86785 A24 1.91467 -0.00023 0.00000 -0.00408 -0.00409 1.91058 A25 1.90861 -0.00012 0.00000 0.00101 0.00102 1.90963 A26 1.93274 0.00039 0.00000 0.00433 0.00433 1.93708 A27 1.93456 0.00043 0.00000 0.00131 0.00130 1.93586 A28 1.93186 -0.00096 0.00000 -0.00713 -0.00713 1.92472 A29 1.88346 0.00025 0.00000 0.00288 0.00288 1.88634 A30 1.92304 0.00036 0.00000 0.00087 0.00087 1.92391 A31 1.90527 -0.00034 0.00000 -0.00035 -0.00036 1.90491 A32 1.88435 0.00026 0.00000 0.00258 0.00259 1.88693 A33 1.92032 0.00035 0.00000 0.00287 0.00287 1.92319 A34 1.93721 -0.00038 0.00000 -0.00339 -0.00339 1.93381 A35 1.93096 0.00009 0.00000 0.00090 0.00089 1.93185 A36 1.89614 -0.00006 0.00000 -0.00107 -0.00107 1.89507 A37 1.88885 -0.00001 0.00000 0.00193 0.00192 1.89077 A38 1.88918 0.00001 0.00000 -0.00120 -0.00120 1.88798 A39 1.98562 0.00033 0.00000 0.00143 0.00142 1.98704 A40 2.12811 0.00085 0.00000 0.00336 0.00335 2.13146 A41 2.16943 -0.00118 0.00000 -0.00474 -0.00475 2.16468 A42 1.93292 -0.00021 0.00000 -0.00113 -0.00113 1.93179 A43 2.10565 -0.00021 0.00000 -0.00139 -0.00139 2.10426 A44 2.24442 0.00042 0.00000 0.00256 0.00256 2.24698 A45 1.99102 0.00053 0.00000 0.00225 0.00225 1.99327 A46 2.08855 -0.00017 0.00000 -0.00075 -0.00075 2.08780 A47 2.20357 -0.00036 0.00000 -0.00150 -0.00150 2.20208 A48 2.11664 -0.00035 0.00000 -0.00146 -0.00146 2.11518 A49 2.09737 -0.00013 0.00000 -0.00055 -0.00055 2.09682 A50 2.06917 0.00048 0.00000 0.00201 0.00201 2.07119 A51 2.11220 -0.00029 0.00000 -0.00115 -0.00115 2.11104 A52 2.09378 0.00044 0.00000 0.00246 0.00246 2.09624 A53 2.07712 -0.00015 0.00000 -0.00127 -0.00127 2.07585 A54 2.09435 -0.00052 0.00000 -0.00218 -0.00218 2.09217 A55 2.10291 -0.00026 0.00000 -0.00216 -0.00216 2.10075 A56 2.08591 0.00078 0.00000 0.00435 0.00435 2.09025 A57 2.09742 -0.00041 0.00000 -0.00170 -0.00170 2.09573 A58 2.10126 -0.00070 0.00000 -0.00288 -0.00288 2.09837 A59 2.08450 0.00111 0.00000 0.00458 0.00458 2.08909 A60 2.09621 -0.00080 0.00000 -0.00347 -0.00347 2.09274 A61 2.08583 0.00083 0.00000 0.00439 0.00439 2.09022 A62 2.10114 -0.00003 0.00000 -0.00092 -0.00092 2.10022 A63 2.10991 0.00002 0.00000 0.00022 0.00021 2.11013 A64 2.07752 0.00043 0.00000 0.00266 0.00266 2.08019 A65 2.09573 -0.00046 0.00000 -0.00288 -0.00288 2.09285 A66 2.10249 0.00069 0.00000 0.00274 0.00274 2.10523 A67 2.13634 -0.00010 0.00000 -0.00043 -0.00043 2.13591 A68 2.04355 -0.00059 0.00000 -0.00216 -0.00216 2.04139 A69 2.09396 0.00003 0.00000 0.00019 0.00019 2.09414 A70 2.08620 0.00031 0.00000 0.00195 0.00194 2.08814 A71 2.10293 -0.00033 0.00000 -0.00205 -0.00206 2.10087 A72 2.07306 -0.00054 0.00000 -0.00212 -0.00212 2.07093 A73 2.07489 0.00010 0.00000 0.00044 0.00044 2.07533 A74 2.13524 0.00044 0.00000 0.00168 0.00168 2.13692 A75 2.06458 -0.00030 0.00000 -0.00148 -0.00148 2.06311 A76 2.09634 0.00049 0.00000 0.00284 0.00284 2.09918 A77 2.12226 -0.00019 0.00000 -0.00136 -0.00136 2.12090 A78 2.08080 0.00005 0.00000 0.00021 0.00021 2.08102 A79 2.12232 -0.00029 0.00000 -0.00176 -0.00176 2.12056 A80 2.08005 0.00024 0.00000 0.00155 0.00155 2.08161 A81 2.08290 -0.00044 0.00000 -0.00179 -0.00179 2.08111 A82 2.05196 0.00007 0.00000 0.00023 0.00023 2.05219 A83 2.14824 0.00037 0.00000 0.00156 0.00156 2.14980 A84 3.13954 0.00010 0.00000 0.00560 0.00560 3.14514 A85 3.14417 -0.00011 0.00000 -0.00605 -0.00605 3.13812 D1 -0.00096 -0.00001 0.00000 -0.00148 -0.00149 -0.00245 D2 3.13321 0.00006 0.00000 0.00480 0.00482 3.13802 D3 0.00506 0.00000 0.00000 0.00050 0.00050 0.00556 D4 -3.11719 -0.00005 0.00000 -0.00190 -0.00190 -3.11908 D5 1.12709 0.00060 0.00000 0.04452 0.04453 1.17161 D6 -0.98783 0.00118 0.00000 0.05450 0.05449 -0.93334 D7 -3.08841 0.00069 0.00000 0.04803 0.04803 -3.04037 D8 0.01234 -0.00002 0.00000 -0.00183 -0.00183 0.01051 D9 3.06072 -0.00006 0.00000 0.00066 0.00067 3.06139 D10 -0.01536 0.00010 0.00000 0.00352 0.00351 -0.01185 D11 3.13394 0.00022 0.00000 0.00763 0.00762 3.14157 D12 -3.05162 -0.00006 0.00000 -0.00007 -0.00006 -3.05169 D13 0.09768 0.00007 0.00000 0.00404 0.00404 0.10173 D14 -1.59031 0.00012 0.00000 0.00676 0.00676 -1.58355 D15 2.54878 0.00003 0.00000 0.00868 0.00867 2.55745 D16 0.50613 0.00016 0.00000 0.01061 0.01061 0.51675 D17 1.43664 0.00016 0.00000 0.01009 0.01010 1.44673 D18 -0.70746 0.00007 0.00000 0.01201 0.01200 -0.69546 D19 -2.75010 0.00019 0.00000 0.01394 0.01394 -2.73616 D20 -0.00600 -0.00002 0.00000 -0.00027 -0.00026 -0.00626 D21 3.12768 0.00001 0.00000 0.00020 0.00019 3.12787 D22 -0.00273 0.00008 0.00000 0.00226 0.00225 -0.00048 D23 -3.13624 0.00005 0.00000 0.00179 0.00179 -3.13446 D24 0.01067 -0.00008 0.00000 -0.00330 -0.00331 0.00736 D25 -3.13901 -0.00021 0.00000 -0.00763 -0.00765 3.13653 D26 -0.00345 0.00002 0.00000 0.00204 0.00204 -0.00141 D27 -3.13742 -0.00007 0.00000 -0.00445 -0.00444 3.14133 D28 0.00755 -0.00002 0.00000 -0.00165 -0.00165 0.00590 D29 3.13945 -0.00002 0.00000 -0.00130 -0.00130 3.13815 D30 0.90846 0.00079 0.00000 0.07385 0.07384 0.98231 D31 3.03046 0.00011 0.00000 0.06351 0.06351 3.09397 D32 -1.12987 0.00037 0.00000 0.06692 0.06692 -1.06295 D33 3.04129 0.00044 0.00000 0.06833 0.06832 3.10961 D34 -1.11990 -0.00023 0.00000 0.05799 0.05799 -1.06191 D35 1.00296 0.00002 0.00000 0.06140 0.06140 1.06436 D36 -1.15199 0.00042 0.00000 0.06705 0.06704 -1.08495 D37 0.97001 -0.00026 0.00000 0.05671 0.05671 1.02672 D38 3.09286 -0.00000 0.00000 0.06012 0.06012 -3.13020 D39 -1.00583 -0.00041 0.00000 -0.02582 -0.02581 -1.03164 D40 1.13346 -0.00032 0.00000 -0.02875 -0.02874 1.10472 D41 -3.09126 -0.00040 0.00000 -0.02794 -0.02794 -3.11920 D42 -3.12353 0.00004 0.00000 -0.01669 -0.01670 -3.14023 D43 -0.98424 0.00013 0.00000 -0.01962 -0.01962 -1.00386 D44 1.07422 0.00004 0.00000 -0.01881 -0.01882 1.05540 D45 1.05134 0.00009 0.00000 -0.01807 -0.01807 1.03327 D46 -3.09256 0.00018 0.00000 -0.02100 -0.02099 -3.11355 D47 -1.03410 0.00009 0.00000 -0.02019 -0.02019 -1.05429 D48 -0.04534 0.00006 0.00000 0.01728 0.01729 -0.02806 D49 3.14061 0.00000 0.00000 0.01312 0.01312 -3.12945 D50 2.02936 0.00020 0.00000 0.01830 0.01830 2.04767 D51 -1.06787 0.00015 0.00000 0.01414 0.01414 -1.05373 D52 -2.14191 0.00008 0.00000 0.01664 0.01664 -2.12527 D53 1.04405 0.00003 0.00000 0.01248 0.01247 1.05652 D54 1.00940 -0.00020 0.00000 0.00339 0.00339 1.01279 D55 3.10872 -0.00029 0.00000 0.00174 0.00174 3.11046 D56 -1.07684 -0.00047 0.00000 -0.00140 -0.00141 -1.07825 D57 -1.13500 0.00048 0.00000 0.01095 0.01095 -1.12405 D58 0.96432 0.00039 0.00000 0.00930 0.00930 0.97362 D59 3.06194 0.00021 0.00000 0.00616 0.00616 3.06810 D60 3.08170 0.00015 0.00000 0.00750 0.00750 3.08920 D61 -1.10216 0.00006 0.00000 0.00585 0.00585 -1.09632 D62 0.99546 -0.00012 0.00000 0.00270 0.00270 0.99816 D63 2.32850 -0.00001 0.00000 0.01142 0.01141 2.33991 D64 -0.82132 0.00008 0.00000 0.01841 0.01840 -0.80292 D65 -1.80870 0.00013 0.00000 0.00880 0.00881 -1.79990 D66 1.32466 0.00022 0.00000 0.01580 0.01580 1.34046 D67 0.27058 0.00008 0.00000 0.01043 0.01044 0.28101 D68 -2.87924 0.00018 0.00000 0.01743 0.01743 -2.86182 D69 -0.00817 0.00001 0.00000 0.00050 0.00050 -0.00766 D70 -3.13931 0.00001 0.00000 0.00012 0.00011 -3.13920 D71 3.11213 0.00006 0.00000 0.00308 0.00309 3.11522 D72 -0.01901 0.00006 0.00000 0.00269 0.00270 -0.01632 D73 2.98821 0.00009 0.00000 0.00659 0.00659 2.99480 D74 -0.15642 0.00009 0.00000 0.00699 0.00699 -0.14943 D75 -0.16436 0.00009 0.00000 0.00702 0.00702 -0.15735 D76 2.97419 0.00010 0.00000 0.00742 0.00742 2.98161 D77 3.13187 0.00003 0.00000 0.00138 0.00138 3.13325 D78 -0.02384 0.00009 0.00000 0.00407 0.00407 -0.01977 D79 -0.00673 0.00002 0.00000 0.00099 0.00099 -0.00575 D80 3.12074 0.00008 0.00000 0.00367 0.00368 3.12442 D81 -3.13348 -0.00003 0.00000 -0.00128 -0.00128 -3.13475 D82 0.00167 -0.00003 0.00000 -0.00152 -0.00152 0.00016 D83 0.00516 -0.00002 0.00000 -0.00089 -0.00089 0.00428 D84 3.14031 -0.00003 0.00000 -0.00113 -0.00113 3.13918 D85 0.00322 -0.00000 0.00000 -0.00018 -0.00018 0.00304 D86 3.13861 0.00001 0.00000 0.00062 0.00062 3.13923 D87 -3.12439 -0.00007 0.00000 -0.00287 -0.00287 -3.12725 D88 0.01101 -0.00005 0.00000 -0.00207 -0.00207 0.00894 D89 -3.14107 -0.00002 0.00000 -0.00084 -0.00084 3.14128 D90 0.00195 -0.00002 0.00000 -0.00074 -0.00074 0.00121 D91 0.00666 -0.00003 0.00000 -0.00160 -0.00160 0.00506 D92 -3.13351 -0.00003 0.00000 -0.00151 -0.00151 -3.13502 D93 3.13953 0.00002 0.00000 0.00093 0.00093 3.14046 D94 -0.00078 0.00004 0.00000 0.00181 0.00181 0.00103 D95 -0.00349 0.00002 0.00000 0.00084 0.00084 -0.00265 D96 3.13939 0.00004 0.00000 0.00172 0.00172 3.14111 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00013 D98 -3.13520 0.00000 0.00000 0.00021 0.00021 -3.13499 D99 3.14018 -0.00002 0.00000 -0.00090 -0.00090 3.13928 D100 0.00510 -0.00002 0.00000 -0.00068 -0.00068 0.00442 D101 -3.09966 -0.00007 0.00000 -0.00393 -0.00393 -3.10359 D102 0.02650 0.00008 0.00000 0.00271 0.00272 0.02922 D103 -0.00013 -0.00001 0.00000 0.00005 0.00005 -0.00008 D104 3.12603 0.00014 0.00000 0.00669 0.00670 3.13272 D105 -0.02954 0.00009 0.00000 0.00452 0.00451 -0.02503 D106 3.09761 0.00008 0.00000 0.00377 0.00376 3.10138 D107 -3.12819 0.00001 0.00000 0.00037 0.00037 -3.12781 D108 -0.00103 0.00000 0.00000 -0.00038 -0.00037 -0.00141 D109 3.14122 -0.00002 0.00000 -0.00100 -0.00100 3.14022 D110 0.00148 0.00001 0.00000 0.00026 0.00026 0.00174 D111 0.01521 -0.00018 0.00000 -0.00774 -0.00773 0.00748 D112 -3.12453 -0.00014 0.00000 -0.00648 -0.00648 -3.13100 D113 -3.14138 0.00003 0.00000 0.00102 0.00102 -3.14036 D114 -0.00175 0.00004 0.00000 0.00185 0.00186 0.00010 D115 -0.00164 -0.00000 0.00000 -0.00024 -0.00024 -0.00188 D116 3.13799 0.00001 0.00000 0.00059 0.00059 3.13858 D117 0.00047 -0.00000 0.00000 -0.00008 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00039 -0.00039 3.14012 D119 -3.13913 -0.00002 0.00000 -0.00093 -0.00093 -3.14006 D120 0.00091 -0.00003 0.00000 -0.00124 -0.00124 -0.00033 D121 3.12827 -0.00001 0.00000 -0.00036 -0.00036 3.12791 D122 0.00087 0.00001 0.00000 0.00040 0.00039 0.00127 D123 -0.01181 -0.00000 0.00000 -0.00005 -0.00005 -0.01186 D124 -3.13921 0.00001 0.00000 0.00070 0.00070 -3.13851 Item Value Threshold Converged? Maximum Force 0.004083 0.000002 NO RMS Force 0.000618 0.000001 NO Maximum Displacement 0.275332 0.000006 NO RMS Displacement 0.056712 0.000004 NO Predicted change in Energy=-3.120957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.982586 6.697543 2 9 0 -1.999342 10.834077 2.882800 3 9 0 2.367796 9.492207 -0.048378 4 8 0 1.083311 8.368863 4.436450 5 7 0 1.123873 11.160937 5.048425 6 7 0 2.187947 10.893720 5.852253 7 7 0 2.702892 12.527002 4.359793 8 7 0 -0.482407 7.349123 6.493870 9 7 0 3.727490 4.230510 12.041672 10 6 0 3.098848 11.742820 5.397055 11 6 0 1.456575 12.126620 4.166237 12 6 0 -0.083170 10.370586 5.142960 13 6 0 -0.055972 9.155707 4.180061 14 6 0 -1.351402 8.305449 4.377938 15 6 0 -1.357924 7.095392 3.443936 16 6 0 -1.467581 7.859599 5.805247 17 6 0 -2.183199 7.298809 8.059963 18 6 0 -0.864775 7.026850 7.779006 19 6 0 2.941767 4.706989 11.318792 20 6 0 0.110207 6.437452 8.697434 21 6 0 -0.188273 6.257876 10.057876 22 6 0 0.733338 5.691276 10.919646 23 6 0 1.989693 5.290342 10.435480 24 6 0 2.301412 5.469324 9.078997 25 6 0 1.369988 6.036104 8.225613 26 6 0 0.057675 9.649781 2.745669 27 6 0 1.171033 9.325627 1.967919 28 6 0 1.282600 9.820339 0.677050 29 6 0 0.320041 10.642069 0.109459 30 6 0 -0.794376 10.973049 0.872388 31 6 0 -0.904068 10.476027 2.161058 32 1 0 4.084707 11.799735 5.838310 33 1 0 0.763701 12.502392 3.424802 34 1 0 0.957628 7.981882 5.320180 35 1 0 -2.212395 8.940177 4.148738 36 1 0 -2.730213 7.121374 8.974811 37 1 0 -1.149385 6.574538 10.450895 38 1 0 0.493499 5.559046 11.969313 39 1 0 3.271575 5.160470 8.704030 40 1 0 1.608517 6.168848 7.175952 41 1 0 1.947421 8.694489 2.381200 42 1 0 0.444233 11.011230 -0.901976 43 1 0 -1.578146 11.612293 0.482449 44 1 0 -0.945057 11.007694 4.933633 45 1 0 -0.153012 10.025322 6.176863 46 1 0 -0.475314 6.476635 3.622266 47 1 0 -2.249154 6.485248 3.605922 48 1 0 -1.348595 7.414521 2.398358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859281 0.000000 3 F 8.729702 5.428104 0.000000 4 O 4.651597 4.241917 4.798488 0.000000 5 N 5.433879 3.814609 5.505398 2.858642 0.000000 6 N 5.977060 5.133673 6.067457 3.098325 1.360073 7 N 7.630419 5.211383 5.362299 4.463075 2.198556 8 N 2.568642 5.242693 7.451005 2.779266 4.381709 9 N 9.349083 12.660515 13.255321 9.053013 10.184063 10 C 7.251282 5.756635 5.937377 4.045830 2.088219 11 C 6.566309 3.906564 5.053062 3.785905 1.349626 12 C 4.051519 2.999144 5.807647 2.422133 1.445872 13 C 4.020805 2.876891 4.885446 1.408128 2.483352 14 C 2.843104 3.008193 5.901957 2.436242 3.838014 15 C 3.735040 3.834587 5.641095 2.926848 5.026167 16 C 1.746050 4.203688 7.186129 2.939389 4.264651 17 C 1.712426 6.271758 9.553415 4.994492 5.909494 18 C 2.546975 6.305161 8.820172 4.094962 5.338677 19 C 8.182670 11.537839 12.346672 8.014350 9.180179 20 C 3.979179 7.588839 9.535065 4.778416 6.054263 21 C 4.686962 8.700765 10.914704 6.137884 7.131363 22 C 6.061509 9.925062 11.722460 7.023089 8.033738 23 C 6.764108 10.182750 11.300881 6.803468 8.014605 24 C 6.301246 9.255805 9.974816 5.607525 7.072946 25 C 4.990166 7.932124 9.022150 4.458890 6.034817 26 C 5.246289 2.377537 3.628799 2.356146 2.953483 27 C 6.423890 3.628183 2.350626 2.648913 3.586099 28 C 7.592885 4.082174 1.345945 4.034797 4.575076 29 C 7.826651 3.620473 2.353804 4.947009 5.030781 30 C 6.897813 2.347981 3.611099 4.796877 4.599377 31 C 5.571145 1.359683 4.068735 3.683371 3.594237 32 H 8.061281 6.832510 6.551760 4.769116 3.130258 33 H 6.710478 3.272836 4.867989 4.267510 2.136674 34 H 4.155879 4.776977 5.752483 0.972897 3.194978 35 H 2.824419 2.287980 6.236880 3.357209 4.107542 36 H 2.445812 7.171536 10.631485 6.057715 6.825581 37 H 4.400089 8.725947 11.450680 6.661687 7.442408 38 H 6.753890 10.798376 12.783099 8.061449 8.926211 39 H 7.131959 9.688092 9.807416 5.770141 7.347223 40 H 4.941725 7.294667 7.988251 3.552574 5.448138 41 H 6.576736 4.517342 2.591508 2.253170 3.725008 42 H 8.862116 4.508544 2.595411 5.990770 5.990960 43 H 7.329461 2.558263 4.510765 5.765181 5.324732 44 H 4.041810 2.312483 6.171882 3.365249 2.077771 45 H 3.513114 3.861848 6.737381 2.702107 2.047787 46 H 4.232685 4.675123 5.536296 2.583164 5.151118 47 H 3.508596 4.415612 6.611500 3.917028 5.943081 48 H 4.627438 3.514473 4.910688 3.313421 5.212638 6 7 8 9 10 6 N 0.000000 7 N 2.271611 0.000000 8 N 4.484042 6.442891 0.000000 9 N 9.223745 11.353099 7.630668 0.000000 10 C 1.325865 1.359278 5.773471 10.048927 0.000000 11 C 2.213051 1.323282 5.657031 11.381040 2.087888 12 C 2.436132 3.609103 3.333705 9.990690 3.474598 13 C 3.294250 4.359961 2.966362 10.018836 4.257595 14 C 4.625986 5.853131 2.479291 10.056495 5.714792 15 C 5.727171 6.843348 3.183239 10.391826 6.728750 16 C 4.750893 6.423927 1.305893 8.891122 6.008187 17 C 6.074889 8.056001 2.312547 7.759169 7.398671 18 C 5.290007 7.393980 1.378999 6.861395 6.604875 19 C 8.290171 10.470785 6.479638 1.169166 9.197530 20 C 5.680702 7.913265 2.457240 5.398079 6.926139 21 C 6.695128 8.951477 3.738914 4.835169 7.912840 22 C 7.406739 9.676672 4.879958 3.515356 8.527358 23 C 7.241763 9.475858 5.087843 2.592881 8.261382 24 C 6.312592 8.499582 4.238652 3.513659 7.317742 25 C 5.467937 7.671568 2.855577 4.835317 6.599720 26 C 3.966902 4.228590 4.430997 11.368893 4.545261 27 C 4.310578 4.279773 5.208134 11.574808 4.617171 28 C 5.362325 4.786006 6.561825 12.898771 5.410466 29 C 6.044178 5.224585 7.228286 13.967695 6.073886 30 C 5.805136 5.177611 6.695612 13.808041 6.018501 31 C 4.833213 4.695860 5.359905 12.573160 5.300923 32 H 2.102084 2.150428 6.410634 9.792981 1.081602 33 H 3.241731 2.152969 6.126022 12.306849 3.149546 34 H 3.205556 4.962501 1.962558 8.180672 4.328440 35 H 5.106986 6.088506 3.320234 10.943564 6.133711 36 H 6.940407 8.946387 3.355528 7.711333 8.254456 37 H 7.137270 9.347373 4.086917 5.639943 8.384505 38 H 8.291460 10.551712 5.842708 3.496991 9.392629 39 H 6.494386 8.570974 4.875182 3.494644 7.368396 40 H 4.940884 7.039498 2.496047 5.649994 6.037775 41 H 4.116149 4.378781 4.962674 10.789832 4.439988 42 H 6.976673 5.923286 8.304711 14.976514 6.874591 43 H 6.598076 5.847887 7.450667 14.705649 6.785622 44 H 3.266890 3.993135 4.004189 10.875989 4.136223 45 H 2.517851 4.209078 2.714965 9.112306 3.759321 46 H 5.619292 6.874001 3.001232 9.674453 6.607361 47 H 6.645939 7.848177 3.493984 10.581399 7.710471 48 H 6.044944 6.811699 4.186619 11.353329 6.892468 11 12 13 14 15 11 C 0.000000 12 C 2.531493 0.000000 13 C 3.333813 1.550433 0.000000 14 C 4.746672 2.541350 1.562125 0.000000 15 C 5.810024 3.903661 2.545949 1.528607 0.000000 16 C 5.426280 2.942834 2.512721 1.499831 2.484317 17 C 7.191440 4.728091 4.798625 3.906728 4.693631 18 C 6.666964 4.328997 4.258943 3.665908 4.363568 19 C 10.412289 8.908843 8.929670 8.919399 9.284674 20 C 7.396694 5.304830 5.274769 4.927856 5.494319 21 C 8.476974 6.409511 6.554665 6.148750 6.768584 22 C 9.356562 7.478819 7.618878 7.346699 7.888673 23 C 9.290981 7.623412 7.632566 7.546364 7.959048 24 C 8.316763 6.723168 6.568580 6.594438 6.912941 25 C 7.319865 5.513815 5.303940 5.230726 5.606071 26 C 3.179571 2.507269 1.521351 2.541069 3.002732 27 C 3.572072 3.570132 2.535348 3.634781 3.680787 28 C 4.186124 4.702387 3.808490 4.788468 4.696099 29 C 4.466884 5.056917 4.349766 5.145234 5.149099 30 C 4.152945 4.371105 3.845605 4.440185 4.686861 31 C 3.509678 3.094629 2.557124 3.134656 3.644235 32 H 3.132053 4.460625 5.185160 6.625255 7.581958 33 H 1.082130 2.865982 3.527404 4.795463 5.808383 34 H 4.331211 2.611623 1.924869 2.514783 3.109330 35 H 4.859534 2.751026 2.167394 1.093947 2.151766 36 H 8.105804 5.678670 5.854887 4.943116 5.698634 37 H 8.781433 6.612183 6.868867 6.318043 7.029385 38 H 10.244439 8.371533 8.597111 8.281024 8.858339 39 H 8.509585 7.147087 6.892082 7.069504 7.269442 40 H 6.676565 4.964823 4.546121 4.599464 4.856563 41 H 3.899591 3.815746 2.731704 3.875635 3.822541 42 H 5.287317 6.101625 5.433256 6.198633 6.121152 43 H 4.800455 5.049470 4.692991 5.114827 5.405672 44 H 2.758393 1.092051 2.188195 2.788555 4.206633 45 H 3.323980 1.092264 2.180106 2.762287 4.183920 46 H 5.995868 4.198707 2.768468 2.164055 1.092549 47 H 6.772848 4.706360 3.503005 2.171429 1.092158 48 H 5.761793 4.227583 2.806612 2.170829 1.093235 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.225437 1.375187 0.000000 19 C 7.731784 6.603239 5.692241 0.000000 20 C 3.588407 2.531406 1.463384 4.228918 0.000000 21 C 4.720911 3.009140 2.498445 3.713800 1.404329 22 C 5.975178 4.389548 3.768468 2.450570 2.425551 23 C 6.323993 5.204810 4.268525 1.423722 2.805198 24 C 5.534994 4.949462 3.760400 2.451100 2.425745 25 C 4.151518 3.774520 2.484996 3.715480 1.403832 26 C 3.859039 6.228187 5.750232 10.307649 6.763530 27 C 4.882275 7.243747 6.572490 10.578570 7.399546 28 C 6.140554 8.536819 7.927961 11.922493 8.783222 29 C 6.586330 8.980764 8.561282 12.951748 9.564317 30 C 5.871957 8.190855 7.954798 12.741649 9.089624 31 C 4.521433 6.821142 6.592397 11.486354 7.750036 32 H 6.808353 8.029988 7.144515 9.035986 7.261220 33 H 5.674563 7.566123 7.182798 11.306076 8.062952 34 H 2.476264 4.223481 3.206098 7.116536 3.809099 35 H 2.113390 4.241771 4.319229 9.792596 5.687596 36 H 3.490751 1.080580 2.217823 6.595063 2.934735 37 H 4.830597 2.703681 2.724808 4.580231 2.163328 38 H 6.865426 5.047227 4.643062 2.672675 3.409354 39 H 6.176394 5.894224 4.631246 2.674210 3.409542 40 H 3.768269 4.054059 2.686451 4.591046 2.152206 41 H 4.907482 7.159490 6.310767 9.837146 6.954451 42 H 7.653408 10.049966 9.640966 13.975990 10.638595 43 H 6.513610 8.740192 8.647249 13.621276 9.854719 44 H 3.308058 5.006272 4.893844 9.776325 6.013892 45 H 2.560575 3.886077 3.473370 8.018837 4.392650 46 H 2.768139 4.825557 4.211046 8.604917 5.108983 47 H 2.708640 4.528214 4.429952 9.465529 5.611807 48 H 3.437899 5.723961 5.416248 10.262168 6.539200 21 22 23 24 25 21 C 0.000000 22 C 1.383131 0.000000 23 C 2.412933 1.404846 0.000000 24 C 2.789005 2.428190 1.403300 0.000000 25 C 2.415481 2.789632 2.413236 1.384577 0.000000 26 C 8.064360 9.107151 9.048238 7.913383 6.694074 27 C 8.758208 9.671272 9.415589 8.168002 7.072431 28 C 10.141721 11.057198 10.781828 9.516408 8.444458 29 C 10.883499 11.897114 11.749700 10.542093 9.390914 30 C 10.342795 11.453315 11.467211 10.354869 9.117446 31 C 8.981364 10.113743 10.184854 9.121406 7.852584 32 H 8.171615 8.623510 8.239858 7.331868 6.803555 33 H 9.159580 10.127434 10.132440 9.154153 8.076401 34 H 5.170208 6.054024 5.871614 4.716716 3.521028 35 H 6.797773 8.067087 8.396545 7.531847 6.155324 36 H 2.894843 4.221819 5.269132 5.296921 4.307059 37 H 1.085576 2.131790 3.391639 3.874481 3.404267 38 H 2.146338 1.084808 2.159500 3.410355 3.874417 39 H 3.873984 3.410770 2.158242 1.084992 2.147476 40 H 3.397332 3.874178 3.397292 2.142666 1.084576 41 H 8.332445 9.132270 8.744224 7.442277 6.446519 42 H 11.962976 12.966736 12.792769 11.566402 10.436560 43 H 11.058496 12.220331 12.319065 11.255562 9.987090 44 H 7.027899 8.180077 8.459976 7.641802 6.396349 45 H 5.408988 6.485643 6.719155 5.933270 4.736113 46 H 6.445722 7.438373 7.341896 6.204901 4.978957 47 H 6.776920 7.938276 8.126408 7.189875 5.885700 48 H 7.832777 8.939596 8.958328 7.857308 6.576293 26 27 28 29 30 26 C 0.000000 27 C 1.396258 0.000000 28 C 2.410127 1.386914 0.000000 29 C 2.828970 2.431272 1.387054 0.000000 30 C 2.446673 2.788731 2.383428 1.390516 0.000000 31 C 1.396209 2.380497 2.722815 2.394801 1.385545 32 H 5.513957 5.439727 6.197452 6.952167 7.010652 33 H 3.016138 3.518560 3.874637 3.827419 3.358767 34 H 3.196860 3.617851 5.004416 5.885127 5.639100 35 H 2.761405 4.043777 5.004227 5.062159 4.108262 36 H 7.277869 8.317150 9.604161 10.014680 9.177806 37 H 8.383593 9.214863 10.581957 11.209341 10.546123 38 H 10.099489 10.708597 12.095308 12.904392 12.414177 39 H 8.123125 8.193657 9.492250 10.612547 10.566582 40 H 5.843751 6.105756 7.461590 8.461986 8.281858 41 H 2.148618 1.082549 2.147940 3.406205 3.871149 42 H 3.912580 3.406728 2.148117 1.083838 2.164250 43 H 3.413140 3.872137 3.381248 2.164156 1.083965 44 H 2.763438 4.012811 4.948815 5.000681 4.064187 45 H 3.458108 4.467424 5.687788 6.116988 5.426508 46 H 3.334870 3.682944 4.790084 5.506655 5.280281 47 H 4.009460 4.737984 5.672249 6.008759 5.452426 48 H 2.663570 3.191572 3.959046 4.294237 3.911376 31 32 33 34 35 31 C 0.000000 32 H 6.337370 0.000000 33 H 2.912844 4.165072 0.000000 34 H 4.434718 4.962165 4.905617 0.000000 35 H 2.832213 7.119355 4.697937 3.512783 0.000000 36 H 7.811256 8.841257 8.483241 5.262791 5.183353 37 H 9.165325 8.716326 9.389639 5.722269 6.814940 38 H 11.060368 9.456858 11.013252 7.092004 8.939535 39 H 9.407531 7.276907 9.384216 4.976461 8.069126 40 H 7.072060 6.295052 7.409360 2.674816 5.607464 41 H 3.369469 5.114895 4.121944 3.181997 4.526436 42 H 3.389179 7.701055 4.587661 6.939434 6.070968 43 H 2.136167 7.796684 3.864450 6.558481 4.580846 44 H 2.823389 5.171489 2.725904 3.595159 2.548888 45 H 4.110220 4.606671 3.814456 2.478523 3.087375 46 H 4.279497 7.351192 6.154990 2.683654 3.060010 47 H 4.452326 8.564177 6.731726 3.932181 2.514494 48 H 3.102697 7.783581 5.603733 3.765316 2.477420 36 37 38 39 40 36 H 0.000000 37 H 2.230890 0.000000 38 H 4.669071 2.456804 0.000000 39 H 6.319805 4.959437 4.305652 0.000000 40 H 4.792471 4.300681 4.958974 2.473381 0.000000 41 H 8.235937 8.899684 10.191997 7.363482 5.429859 42 H 11.079666 12.292743 13.978512 11.597440 9.489844 43 H 9.675526 11.177330 13.148443 11.521294 9.197222 44 H 5.883993 7.080593 9.014322 8.135473 5.912966 45 H 4.785748 5.582832 7.342892 6.463835 4.355864 46 H 5.843800 6.862516 8.453032 6.449481 4.131074 47 H 5.427803 6.933334 8.850215 7.630479 5.265630 48 H 6.726406 8.098680 9.921657 8.135615 5.755139 41 42 43 44 45 41 H 0.000000 42 H 4.290233 0.000000 43 H 4.954639 2.523475 0.000000 44 H 4.498029 5.998706 4.536450 0.000000 45 H 4.537619 7.172076 6.080776 1.771443 0.000000 46 H 3.511234 6.471235 6.119613 4.740342 4.384407 47 H 4.898156 6.932532 6.040937 4.890400 4.851358 48 H 3.535864 5.200264 4.620031 4.416034 4.745819 46 47 48 46 H 0.000000 47 H 1.773937 0.000000 48 H 1.772062 1.769963 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): 0.2365406 0.0723449 0.0650325 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 3127.0646669426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.014804 -0.008091 0.011431 Rot= 1.000000 0.000358 0.000286 -0.000076 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3505 3329. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2349 78. Error on total polarization charges = 0.00939 SCF Done: E(RM06L) = -1795.28731984 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000799324 -0.000277189 -0.000381330 2 9 0.000209037 -0.000310354 -0.000006106 3 9 0.000834548 -0.000287867 -0.000486833 4 8 0.002132812 0.001933445 -0.002351350 5 7 0.002529141 0.000594781 0.000930610 6 7 -0.000143897 -0.001070149 0.001097670 7 7 0.000491774 0.001264704 -0.000713976 8 7 -0.000630920 -0.000739508 0.001087926 9 7 -0.000076298 -0.000181001 0.000176652 10 6 -0.002306836 -0.000195863 -0.001089742 11 6 0.000091233 -0.000229663 0.000494025 12 6 -0.000381123 -0.000218641 -0.000500252 13 6 -0.000461292 0.000162343 0.000138086 14 6 0.000560589 0.000046851 -0.000431203 15 6 -0.000146539 -0.000013480 -0.000065669 16 6 -0.002070243 0.001012480 0.000042827 17 6 0.000310998 -0.000026859 -0.000201335 18 6 0.000098528 -0.000192679 0.000716379 19 6 0.000336556 0.000275524 -0.000281670 20 6 0.000104913 -0.000058863 -0.000027616 21 6 -0.000099158 0.000072946 -0.000223510 22 6 0.000309352 -0.000153375 0.000061103 23 6 -0.000400733 -0.000035891 0.000169744 24 6 0.000305018 -0.000168436 0.000158207 25 6 -0.000369136 0.000221091 0.000076728 26 6 -0.000055501 -0.000570172 0.000183231 27 6 -0.000030797 -0.000095252 0.000208308 28 6 -0.001263083 0.000438639 0.000906594 29 6 0.000493895 -0.000124681 -0.000293954 30 6 -0.000097237 -0.000074008 0.000121615 31 6 -0.000525552 -0.000147376 0.000199453 32 1 -0.000226903 -0.000068925 -0.000082756 33 1 0.000251969 0.000193351 -0.000018039 34 1 -0.000565607 -0.001129173 0.000672611 35 1 -0.000144788 0.000122553 -0.000155243 36 1 -0.000002529 0.000070266 -0.000106116 37 1 0.000028554 -0.000057169 -0.000020150 38 1 0.000014600 0.000004065 -0.000076009 39 1 -0.000097793 0.000016353 0.000038420 40 1 0.000053897 -0.000113254 0.000069741 41 1 0.000065990 -0.000098251 0.000038783 42 1 -0.000107351 0.000033142 0.000041377 43 1 0.000029118 0.000003511 -0.000041095 44 1 0.000192430 0.000339213 -0.000032738 45 1 0.000064571 -0.000051814 -0.000160545 46 1 0.000000260 -0.000024335 0.000015235 47 1 -0.000054793 -0.000097690 0.000006671 48 1 -0.000051001 0.000006658 0.000095242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529141 RMS 0.000599624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076463 RMS 0.000486994 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= -1.83D-04 DEPred=-3.12D-04 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9960D-01 Trust test= 5.85D-01 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00198 0.00311 0.00387 0.00538 0.00781 Eigenvalues --- 0.01027 0.01220 0.01274 0.01302 0.01471 Eigenvalues --- 0.01677 0.01702 0.01755 0.01777 0.01805 Eigenvalues --- 0.01971 0.02047 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02159 0.02173 0.02174 0.02192 Eigenvalues --- 0.02199 0.02209 0.02210 0.02217 0.02231 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02471 0.02513 0.04193 0.04384 Eigenvalues --- 0.04718 0.05077 0.05370 0.05588 0.05635 Eigenvalues --- 0.05821 0.06503 0.07269 0.09468 0.12646 Eigenvalues --- 0.15445 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16381 Eigenvalues --- 0.17132 0.17554 0.18353 0.21954 0.22063 Eigenvalues --- 0.22378 0.22858 0.23411 0.23505 0.23666 Eigenvalues --- 0.23848 0.24426 0.24498 0.24685 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26328 0.27591 0.29284 0.29552 Eigenvalues --- 0.30189 0.31546 0.33191 0.33880 0.34345 Eigenvalues --- 0.34443 0.34481 0.34487 0.34553 0.35025 Eigenvalues --- 0.35276 0.35393 0.35405 0.35440 0.35493 Eigenvalues --- 0.35533 0.35674 0.35696 0.35927 0.36053 Eigenvalues --- 0.36609 0.38531 0.41425 0.41689 0.42274 Eigenvalues --- 0.42974 0.43072 0.44178 0.45140 0.45270 Eigenvalues --- 0.46429 0.46648 0.46692 0.46926 0.47167 Eigenvalues --- 0.47666 0.48018 0.48364 0.48581 0.50928 Eigenvalues --- 0.52193 0.52956 0.53539 0.55557 0.58121 Eigenvalues --- 0.61432 0.63563 1.22218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.90465135D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12795 -0.12795 Iteration 1 RMS(Cart)= 0.08594497 RMS(Int)= 0.00143622 Iteration 2 RMS(Cart)= 0.00250369 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29956 -0.00082 -0.00018 -0.00271 -0.00289 3.29667 R2 3.23602 0.00006 -0.00035 -0.00167 -0.00202 3.23400 R3 2.56943 -0.00025 -0.00035 -0.00204 -0.00239 2.56704 R4 2.54347 0.00101 0.00074 0.00487 0.00561 2.54907 R5 2.66098 0.00051 0.00064 0.00393 0.00457 2.66555 R6 1.83851 0.00113 0.00027 0.00286 0.00314 1.84164 R7 2.57016 -0.00098 0.00034 0.00027 0.00061 2.57077 R8 2.55042 0.00030 -0.00060 -0.00249 -0.00310 2.54733 R9 2.73230 0.00080 0.00066 0.00467 0.00534 2.73764 R10 2.50552 -0.00003 0.00004 0.00014 0.00017 2.50570 R11 2.56866 0.00009 0.00010 0.00062 0.00072 2.56939 R12 2.50064 -0.00080 0.00086 0.00321 0.00407 2.50471 R13 2.46778 0.00116 0.00012 0.00191 0.00203 2.46981 R14 2.60593 0.00034 0.00013 0.00117 0.00130 2.60723 R15 2.20940 0.00013 0.00015 0.00078 0.00093 2.21033 R16 2.04393 -0.00024 0.00012 0.00009 0.00021 2.04414 R17 2.04493 -0.00008 -0.00011 -0.00068 -0.00079 2.04414 R18 2.92989 0.00038 0.00001 0.00104 0.00105 2.93095 R19 2.06368 0.00005 -0.00029 -0.00127 -0.00155 2.06212 R20 2.06408 -0.00014 -0.00013 -0.00090 -0.00103 2.06305 R21 2.95199 0.00127 -0.00032 0.00191 0.00159 2.95358 R22 2.87494 -0.00125 0.00028 -0.00166 -0.00138 2.87356 R23 2.88865 0.00007 -0.00001 0.00011 0.00009 2.88874 R24 2.83427 0.00143 -0.00004 0.00302 0.00298 2.83725 R25 2.06726 0.00022 -0.00022 -0.00058 -0.00079 2.06647 R26 2.06462 0.00002 0.00008 0.00040 0.00048 2.06509 R27 2.06388 0.00010 -0.00013 -0.00043 -0.00056 2.06331 R28 2.06592 -0.00009 0.00001 -0.00013 -0.00012 2.06580 R29 2.59873 -0.00040 0.00003 -0.00049 -0.00045 2.59827 R30 2.04200 -0.00010 0.00003 -0.00007 -0.00004 2.04196 R31 2.76539 0.00022 -0.00009 -0.00001 -0.00010 2.76529 R32 2.69044 0.00007 -0.00036 -0.00161 -0.00196 2.68848 R33 2.65380 -0.00007 0.00026 0.00116 0.00143 2.65522 R34 2.65286 -0.00014 0.00032 0.00131 0.00163 2.65449 R35 2.61374 0.00025 -0.00008 -0.00001 -0.00009 2.61365 R36 2.05144 -0.00005 -0.00016 -0.00086 -0.00102 2.05042 R37 2.65477 -0.00023 0.00027 0.00091 0.00118 2.65595 R38 2.04999 -0.00008 -0.00005 -0.00039 -0.00044 2.04955 R39 2.65185 -0.00013 0.00023 0.00088 0.00110 2.65296 R40 2.61647 0.00026 -0.00011 -0.00013 -0.00024 2.61624 R41 2.05034 -0.00011 -0.00001 -0.00026 -0.00027 2.05007 R42 2.04955 -0.00007 -0.00002 -0.00023 -0.00025 2.04930 R43 2.63855 -0.00045 0.00016 0.00004 0.00020 2.63874 R44 2.63845 -0.00027 0.00003 -0.00032 -0.00029 2.63816 R45 2.62089 -0.00027 -0.00004 -0.00063 -0.00067 2.62022 R46 2.04572 0.00012 -0.00001 0.00017 0.00016 2.04588 R47 2.62115 -0.00011 -0.00006 -0.00045 -0.00051 2.62064 R48 2.62769 0.00025 -0.00006 0.00014 0.00008 2.62777 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00011 2.04804 R50 2.61830 0.00002 0.00005 0.00030 0.00036 2.61866 R51 2.04840 -0.00001 -0.00007 -0.00032 -0.00039 2.04801 A1 1.55896 0.00061 0.00010 0.00203 0.00214 1.56110 A2 1.85786 -0.00005 -0.00086 -0.00435 -0.00521 1.85265 A3 1.91138 0.00085 -0.00036 0.00074 0.00037 1.91175 A4 2.10261 -0.00016 0.00090 0.00406 0.00495 2.10756 A5 2.26484 -0.00068 -0.00050 -0.00416 -0.00467 2.26017 A6 1.78111 -0.00161 0.00103 -0.00002 0.00101 1.78213 A7 1.78382 -0.00141 0.00066 -0.00112 -0.00045 1.78337 A8 1.95368 0.00073 -0.00043 0.00041 -0.00001 1.95367 A9 2.01675 0.00183 -0.00116 0.00021 -0.00096 2.01580 A10 2.11747 -0.00097 0.00057 -0.00039 0.00018 2.11765 A11 2.14894 -0.00086 0.00059 0.00017 0.00076 2.14970 A12 1.93164 0.00034 -0.00016 0.00021 0.00005 1.93169 A13 2.13943 0.00014 -0.00012 0.00030 0.00016 2.13960 A14 2.21205 -0.00048 0.00028 -0.00058 -0.00031 2.21174 A15 1.95311 0.00135 -0.00032 0.00310 0.00278 1.95589 A16 1.90438 -0.00065 -0.00053 -0.00384 -0.00437 1.90001 A17 1.86299 -0.00042 0.00078 0.00106 0.00184 1.86484 A18 1.93044 0.00005 0.00027 0.00378 0.00406 1.93450 A19 1.91910 -0.00061 0.00014 -0.00281 -0.00267 1.91643 A20 1.89166 0.00023 -0.00034 -0.00157 -0.00191 1.88976 A21 1.91661 -0.00035 -0.00035 -0.00035 -0.00070 1.91591 A22 1.92169 0.00167 -0.00062 0.00769 0.00707 1.92876 A23 1.86785 -0.00096 0.00084 -0.00328 -0.00244 1.86541 A24 1.91058 -0.00049 -0.00052 -0.00248 -0.00300 1.90757 A25 1.90963 0.00122 0.00013 0.00317 0.00330 1.91293 A26 1.93708 -0.00109 0.00055 -0.00472 -0.00416 1.93291 A27 1.93586 -0.00050 0.00017 0.00271 0.00284 1.93870 A28 1.92472 0.00208 -0.00091 0.00926 0.00833 1.93305 A29 1.88634 -0.00066 0.00037 -0.00485 -0.00446 1.88188 A30 1.92391 -0.00068 0.00011 0.00184 0.00190 1.92581 A31 1.90491 0.00045 -0.00005 -0.00327 -0.00331 1.90160 A32 1.88693 -0.00071 0.00033 -0.00621 -0.00587 1.88107 A33 1.92319 0.00001 0.00037 0.00182 0.00219 1.92537 A34 1.93381 0.00006 -0.00043 -0.00186 -0.00229 1.93152 A35 1.93185 -0.00005 0.00011 0.00032 0.00043 1.93229 A36 1.89507 -0.00004 -0.00014 -0.00087 -0.00101 1.89406 A37 1.89077 0.00004 0.00025 0.00142 0.00166 1.89242 A38 1.88798 -0.00001 -0.00015 -0.00082 -0.00098 1.88700 A39 1.98704 -0.00092 0.00018 -0.00156 -0.00139 1.98565 A40 2.13146 -0.00081 0.00043 -0.00042 -0.00001 2.13145 A41 2.16468 0.00173 -0.00061 0.00197 0.00134 2.16602 A42 1.93179 0.00018 -0.00014 -0.00046 -0.00061 1.93119 A43 2.10426 -0.00017 -0.00018 -0.00133 -0.00150 2.10276 A44 2.24698 -0.00002 0.00033 0.00178 0.00211 2.24910 A45 1.99327 -0.00059 0.00029 -0.00041 -0.00013 1.99314 A46 2.08780 0.00049 -0.00010 0.00099 0.00090 2.08870 A47 2.20208 0.00010 -0.00019 -0.00059 -0.00078 2.20130 A48 2.11518 -0.00006 -0.00019 -0.00108 -0.00127 2.11391 A49 2.09682 0.00026 -0.00007 0.00041 0.00034 2.09716 A50 2.07119 -0.00019 0.00026 0.00068 0.00093 2.07212 A51 2.11104 0.00009 -0.00015 -0.00043 -0.00058 2.11046 A52 2.09624 -0.00004 0.00031 0.00141 0.00172 2.09796 A53 2.07585 -0.00005 -0.00016 -0.00095 -0.00112 2.07473 A54 2.09217 0.00005 -0.00028 -0.00121 -0.00149 2.09069 A55 2.10075 -0.00003 -0.00028 -0.00140 -0.00168 2.09907 A56 2.09025 -0.00002 0.00056 0.00261 0.00317 2.09342 A57 2.09573 0.00017 -0.00022 -0.00055 -0.00076 2.09496 A58 2.09837 -0.00009 -0.00037 -0.00204 -0.00241 2.09597 A59 2.08909 -0.00007 0.00059 0.00258 0.00317 2.09226 A60 2.09274 0.00001 -0.00044 -0.00212 -0.00256 2.09018 A61 2.09022 -0.00001 0.00056 0.00266 0.00322 2.09345 A62 2.10022 0.00000 -0.00012 -0.00054 -0.00066 2.09956 A63 2.11013 0.00012 0.00003 0.00051 0.00053 2.11066 A64 2.08019 0.00005 0.00034 0.00193 0.00227 2.08246 A65 2.09285 -0.00017 -0.00037 -0.00244 -0.00281 2.09004 A66 2.10523 -0.00030 0.00035 0.00095 0.00128 2.10651 A67 2.13591 -0.00013 -0.00006 -0.00051 -0.00058 2.13533 A68 2.04139 0.00043 -0.00028 -0.00013 -0.00042 2.04097 A69 2.09414 -0.00023 0.00002 -0.00076 -0.00074 2.09340 A70 2.08814 0.00011 0.00025 0.00160 0.00184 2.08998 A71 2.10087 0.00012 -0.00026 -0.00081 -0.00108 2.09979 A72 2.07093 -0.00020 -0.00027 -0.00189 -0.00216 2.06877 A73 2.07533 -0.00001 0.00006 0.00024 0.00029 2.07562 A74 2.13692 0.00021 0.00022 0.00165 0.00187 2.13879 A75 2.06311 -0.00012 -0.00019 -0.00116 -0.00135 2.06175 A76 2.09918 0.00018 0.00036 0.00239 0.00275 2.10193 A77 2.12090 -0.00005 -0.00017 -0.00122 -0.00140 2.11950 A78 2.08102 -0.00007 0.00003 0.00006 0.00008 2.08110 A79 2.12056 -0.00002 -0.00023 -0.00129 -0.00151 2.11905 A80 2.08161 0.00009 0.00020 0.00123 0.00143 2.08304 A81 2.08111 -0.00019 -0.00023 -0.00165 -0.00188 2.07923 A82 2.05219 0.00040 0.00003 0.00132 0.00135 2.05354 A83 2.14980 -0.00021 0.00020 0.00035 0.00055 2.15035 A84 3.14514 -0.00037 0.00072 -0.01155 -0.01083 3.13431 A85 3.13812 0.00028 -0.00077 0.00749 0.00672 3.14484 D1 -0.00245 0.00010 -0.00019 0.00469 0.00450 0.00205 D2 3.13802 -0.00017 0.00062 -0.00649 -0.00586 3.13216 D3 0.00556 -0.00007 0.00006 -0.00335 -0.00329 0.00227 D4 -3.11908 -0.00003 -0.00024 -0.00318 -0.00342 -3.12251 D5 1.17161 0.00035 0.00570 0.05211 0.05781 1.22943 D6 -0.93334 0.00012 0.00697 0.05052 0.05749 -0.87586 D7 -3.04037 0.00106 0.00615 0.05382 0.05996 -2.98041 D8 0.01051 -0.00002 -0.00023 -0.00251 -0.00275 0.00777 D9 3.06139 0.00004 0.00009 0.00390 0.00401 3.06540 D10 -0.01185 -0.00006 0.00045 0.00162 0.00207 -0.00978 D11 3.14157 0.00007 0.00098 0.00757 0.00854 -3.13308 D12 -3.05169 -0.00017 -0.00001 -0.00617 -0.00616 -3.05784 D13 0.10173 -0.00005 0.00052 -0.00022 0.00031 0.10204 D14 -1.58355 0.00032 0.00087 0.01349 0.01435 -1.56920 D15 2.55745 -0.00020 0.00111 0.00930 0.01041 2.56786 D16 0.51675 0.00009 0.00136 0.01253 0.01389 0.53064 D17 1.44673 0.00049 0.00129 0.02177 0.02306 1.46980 D18 -0.69546 -0.00003 0.00154 0.01758 0.01912 -0.67633 D19 -2.73616 0.00026 0.00178 0.02082 0.02261 -2.71355 D20 -0.00626 0.00008 -0.00003 0.00272 0.00269 -0.00357 D21 3.12787 0.00001 0.00002 0.00073 0.00076 3.12863 D22 -0.00048 -0.00010 0.00029 -0.00180 -0.00152 -0.00200 D23 -3.13446 -0.00004 0.00023 0.00023 0.00045 -3.13401 D24 0.00736 0.00008 -0.00042 0.00004 -0.00038 0.00698 D25 3.13653 -0.00004 -0.00098 -0.00621 -0.00718 3.12935 D26 -0.00141 -0.00010 0.00026 -0.00463 -0.00437 -0.00578 D27 3.14133 0.00018 -0.00057 0.00680 0.00623 -3.13563 D28 0.00590 0.00004 -0.00021 0.00198 0.00177 0.00767 D29 3.13815 0.00002 -0.00017 0.00098 0.00081 3.13896 D30 0.98231 -0.00088 0.00945 0.01264 0.02209 1.00440 D31 3.09397 0.00065 0.00813 0.02036 0.02848 3.12245 D32 -1.06295 -0.00023 0.00856 0.01496 0.02352 -1.03943 D33 3.10961 -0.00074 0.00874 0.01255 0.02130 3.13091 D34 -1.06191 0.00080 0.00742 0.02027 0.02769 -1.03422 D35 1.06436 -0.00008 0.00786 0.01487 0.02273 1.08709 D36 -1.08495 -0.00081 0.00858 0.01121 0.01978 -1.06516 D37 1.02672 0.00073 0.00726 0.01892 0.02617 1.05289 D38 -3.13020 -0.00016 0.00769 0.01352 0.02122 -3.10899 D39 -1.03164 0.00056 -0.00330 0.06667 0.06336 -0.96828 D40 1.10472 0.00079 -0.00368 0.07722 0.07355 1.17828 D41 -3.11920 0.00072 -0.00357 0.07209 0.06852 -3.05068 D42 -3.14023 0.00025 -0.00214 0.06384 0.06170 -3.07853 D43 -1.00386 0.00048 -0.00251 0.07438 0.07189 -0.93198 D44 1.05540 0.00041 -0.00241 0.06926 0.06685 1.12225 D45 1.03327 -0.00025 -0.00231 0.06454 0.06221 1.09547 D46 -3.11355 -0.00002 -0.00269 0.07508 0.07240 -3.04116 D47 -1.05429 -0.00009 -0.00258 0.06995 0.06736 -0.98693 D48 -0.02806 0.00021 0.00221 -0.01615 -0.01393 -0.04199 D49 -3.12945 0.00006 0.00168 -0.02540 -0.02372 3.13001 D50 2.04767 -0.00009 0.00234 -0.01672 -0.01437 2.03329 D51 -1.05373 -0.00024 0.00181 -0.02597 -0.02416 -1.07789 D52 -2.12527 -0.00060 0.00213 -0.02074 -0.01862 -2.14389 D53 1.05652 -0.00075 0.00160 -0.03000 -0.02841 1.02811 D54 1.01279 0.00088 0.00043 0.00944 0.00988 1.02267 D55 3.11046 0.00088 0.00022 0.00834 0.00856 3.11902 D56 -1.07825 0.00087 -0.00018 0.00630 0.00612 -1.07213 D57 -1.12405 -0.00095 0.00140 -0.00540 -0.00400 -1.12805 D58 0.97362 -0.00095 0.00119 -0.00651 -0.00532 0.96831 D59 3.06810 -0.00096 0.00079 -0.00855 -0.00776 3.06034 D60 3.08920 0.00005 0.00096 0.00308 0.00404 3.09323 D61 -1.09632 0.00004 0.00075 0.00197 0.00272 -1.09360 D62 0.99816 0.00003 0.00035 -0.00007 0.00027 0.99843 D63 2.33991 -0.00008 0.00146 -0.00059 0.00086 2.34077 D64 -0.80292 -0.00038 0.00235 -0.01293 -0.01059 -0.81351 D65 -1.79990 0.00024 0.00113 0.01035 0.01149 -1.78841 D66 1.34046 -0.00006 0.00202 -0.00199 0.00003 1.34049 D67 0.28101 -0.00004 0.00134 0.00369 0.00504 0.28605 D68 -2.86182 -0.00034 0.00223 -0.00865 -0.00642 -2.86823 D69 -0.00766 0.00004 0.00006 0.00158 0.00164 -0.00602 D70 -3.13920 0.00006 0.00001 0.00265 0.00266 -3.13654 D71 3.11522 -0.00000 0.00039 0.00135 0.00174 3.11696 D72 -0.01632 0.00002 0.00035 0.00242 0.00276 -0.01356 D73 2.99480 0.00005 0.00084 0.00632 0.00716 3.00196 D74 -0.14943 0.00003 0.00089 0.00611 0.00701 -0.14242 D75 -0.15735 0.00002 0.00090 0.00519 0.00608 -0.15126 D76 2.98161 0.00000 0.00095 0.00498 0.00593 2.98754 D77 3.13325 0.00001 0.00018 0.00130 0.00147 3.13473 D78 -0.01977 0.00002 0.00052 0.00315 0.00367 -0.01610 D79 -0.00575 0.00003 0.00013 0.00150 0.00163 -0.00412 D80 3.12442 0.00003 0.00047 0.00335 0.00382 3.12824 D81 -3.13475 -0.00001 -0.00016 -0.00115 -0.00132 -3.13607 D82 0.00016 -0.00003 -0.00019 -0.00203 -0.00222 -0.00207 D83 0.00428 -0.00002 -0.00011 -0.00135 -0.00147 0.00281 D84 3.13918 -0.00005 -0.00014 -0.00223 -0.00238 3.13681 D85 0.00304 -0.00000 -0.00002 -0.00027 -0.00029 0.00275 D86 3.13923 -0.00001 0.00008 0.00010 0.00018 3.13941 D87 -3.12725 -0.00001 -0.00037 -0.00211 -0.00248 -3.12973 D88 0.00894 -0.00001 -0.00026 -0.00174 -0.00201 0.00693 D89 3.14128 -0.00002 -0.00011 -0.00121 -0.00131 3.13997 D90 0.00121 -0.00002 -0.00010 -0.00113 -0.00123 -0.00002 D91 0.00506 -0.00002 -0.00021 -0.00156 -0.00177 0.00329 D92 -3.13502 -0.00002 -0.00019 -0.00149 -0.00168 -3.13670 D93 3.14046 0.00002 0.00012 0.00135 0.00147 -3.14126 D94 0.00103 0.00002 0.00023 0.00189 0.00212 0.00315 D95 -0.00265 0.00002 0.00011 0.00128 0.00138 -0.00127 D96 3.14111 0.00002 0.00022 0.00181 0.00204 -3.14004 D97 -0.00013 -0.00000 -0.00000 -0.00002 -0.00002 -0.00015 D98 -3.13499 0.00002 0.00003 0.00084 0.00087 -3.13412 D99 3.13928 -0.00000 -0.00011 -0.00056 -0.00067 3.13861 D100 0.00442 0.00002 -0.00009 0.00031 0.00022 0.00464 D101 -3.10359 -0.00002 -0.00050 -0.00430 -0.00481 -3.10840 D102 0.02922 -0.00005 0.00035 -0.00134 -0.00099 0.02822 D103 -0.00008 0.00010 0.00001 0.00446 0.00446 0.00438 D104 3.13272 0.00008 0.00086 0.00741 0.00827 3.14100 D105 -0.02503 -0.00003 0.00058 0.00320 0.00377 -0.02126 D106 3.10138 0.00006 0.00048 0.00531 0.00578 3.10716 D107 -3.12781 -0.00016 0.00005 -0.00576 -0.00571 -3.13352 D108 -0.00141 -0.00007 -0.00005 -0.00365 -0.00370 -0.00510 D109 3.14022 -0.00003 -0.00013 -0.00199 -0.00212 3.13810 D110 0.00174 -0.00006 0.00003 -0.00231 -0.00228 -0.00054 D111 0.00748 -0.00000 -0.00099 -0.00498 -0.00597 0.00151 D112 -3.13100 -0.00003 -0.00083 -0.00530 -0.00613 -3.13714 D113 -3.14036 -0.00005 0.00013 -0.00126 -0.00113 -3.14149 D114 0.00010 -0.00000 0.00024 0.00107 0.00131 0.00141 D115 -0.00188 -0.00002 -0.00003 -0.00094 -0.00097 -0.00285 D116 3.13858 0.00003 0.00008 0.00139 0.00147 3.14005 D117 0.00039 0.00005 -0.00001 0.00183 0.00182 0.00221 D118 3.14012 0.00005 -0.00005 0.00191 0.00186 -3.14121 D119 -3.14006 0.00000 -0.00012 -0.00053 -0.00065 -3.14071 D120 -0.00033 0.00001 -0.00016 -0.00045 -0.00061 -0.00094 D121 3.12791 0.00007 -0.00005 0.00255 0.00251 3.13041 D122 0.00127 -0.00001 0.00005 0.00050 0.00055 0.00181 D123 -0.01186 0.00007 -0.00001 0.00248 0.00247 -0.00939 D124 -3.13851 -0.00001 0.00009 0.00042 0.00051 -3.13799 Item Value Threshold Converged? Maximum Force 0.002076 0.000002 NO RMS Force 0.000487 0.000001 NO Maximum Displacement 0.286934 0.000006 NO RMS Displacement 0.085952 0.000004 NO Predicted change in Energy=-2.609494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943135 7.972100 6.651617 2 9 0 -2.013747 10.795206 2.963552 3 9 0 2.290649 9.640370 -0.135682 4 8 0 1.146089 8.322740 4.332883 5 7 0 1.189989 11.110262 5.037770 6 7 0 2.306237 10.825441 5.761330 7 7 0 2.696087 12.551123 4.336907 8 7 0 -0.461702 7.333676 6.495435 9 7 0 3.634846 4.269046 12.158419 10 6 0 3.171177 11.719198 5.301721 11 6 0 1.446917 12.131083 4.195759 12 6 0 0.000194 10.292644 5.158634 13 6 0 -0.004363 9.117347 4.146593 14 6 0 -1.298015 8.264469 4.351355 15 6 0 -1.301628 7.042034 3.433513 16 6 0 -1.434627 7.840876 5.785278 17 6 0 -2.187633 7.305106 8.034759 18 6 0 -0.865744 7.026891 7.778467 19 6 0 2.872333 4.742028 11.408112 20 6 0 0.091545 6.444677 8.719721 21 6 0 -0.235183 6.274474 10.075649 22 6 0 0.669842 5.716301 10.960121 23 6 0 1.936642 5.314954 10.502427 24 6 0 2.277215 5.482304 9.150801 25 6 0 1.361527 6.040955 8.275512 26 6 0 0.061539 9.664292 2.729274 27 6 0 1.155886 9.385704 1.907918 28 6 0 1.218587 9.924819 0.631999 29 6 0 0.225153 10.745358 0.119186 30 6 0 -0.872528 11.027873 0.924751 31 6 0 -0.933623 10.487581 2.199352 32 1 0 4.180631 11.774647 5.686471 33 1 0 0.700620 12.534942 3.524910 34 1 0 1.021667 7.860443 5.181741 35 1 0 -2.157035 8.895192 4.106250 36 1 0 -2.751355 7.141697 8.942021 37 1 0 -1.204796 6.589305 10.447180 38 1 0 0.407255 5.591704 12.005025 39 1 0 3.254192 5.171577 8.796031 40 1 0 1.622188 6.163768 7.230050 41 1 0 1.954380 8.752490 2.273351 42 1 0 0.309903 11.149495 -0.882844 43 1 0 -1.679565 11.662445 0.577559 44 1 0 -0.878191 10.925624 5.022417 45 1 0 -0.013574 9.902788 6.178277 46 1 0 -0.423963 6.420168 3.626387 47 1 0 -2.196894 6.439103 3.598222 48 1 0 -1.285347 7.346691 2.383777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.736615 0.000000 3 F 8.731727 5.428326 0.000000 4 O 4.713940 4.239424 4.797317 0.000000 5 N 5.434637 3.829564 5.489685 2.875599 0.000000 6 N 6.040701 5.146915 6.014931 3.106432 1.360394 7 N 7.624052 5.210747 5.351721 4.503525 2.199005 8 N 2.567000 5.183169 7.541087 2.870518 4.372125 9 N 9.343838 12.611223 13.483431 9.157803 10.172669 10 C 7.297107 5.762312 5.887462 4.071309 2.089397 11 C 6.526939 3.908849 5.067240 3.822666 1.347987 12 C 4.034490 3.021078 5.805294 2.423935 1.448695 13 C 4.027793 2.872702 4.886565 1.410547 2.488450 14 C 2.843080 2.973702 5.908056 2.444868 3.841858 15 C 3.730383 3.848932 5.691658 2.905235 5.033118 16 C 1.744523 4.126207 7.223131 3.000289 4.258669 17 C 1.711358 6.158586 9.605445 5.084601 5.905039 18 C 2.545341 6.221055 8.912175 4.195086 5.330233 19 C 8.177853 11.481522 12.553538 8.115435 9.163294 20 C 3.977355 7.516172 9.667817 4.887078 6.044090 21 C 4.683901 8.612911 11.044473 6.251613 7.127145 22 C 6.058502 9.845916 11.880328 7.137270 8.027429 23 C 6.760281 10.122914 11.489296 6.909054 8.000348 24 C 6.300560 9.215277 10.174894 5.706124 7.054998 25 C 4.989635 7.887476 9.196045 4.560403 6.017497 26 C 5.222677 2.375008 3.630080 2.355328 2.948454 27 C 6.426736 3.625966 2.351350 2.647724 3.573687 28 C 7.574222 4.079423 1.348912 4.033417 4.562555 29 C 7.771851 3.620162 2.356317 4.946963 5.025588 30 C 6.813381 2.348026 3.613221 4.796657 4.601922 31 C 5.494402 1.358419 4.070145 3.682892 3.599177 32 H 8.132584 6.836952 6.482641 4.791274 3.131479 33 H 6.623653 3.272551 4.930180 4.312066 2.134933 34 H 4.229971 4.769375 5.749214 0.974557 3.257359 35 H 2.819388 2.221788 6.191217 3.360013 4.120295 36 H 2.443829 7.045161 10.680350 6.150536 6.821062 37 H 4.397754 8.622569 11.555264 6.776141 7.445520 38 H 6.749102 10.709151 12.935828 8.177175 8.922433 39 H 7.130799 9.664067 10.033645 5.856075 7.324851 40 H 4.944373 7.271400 8.172370 3.644367 5.427771 41 H 6.615427 4.516093 2.589373 2.253817 3.712869 42 H 8.800352 4.507730 2.599820 5.991123 5.985796 43 H 7.218687 2.560614 4.512217 5.765449 5.332235 44 H 3.954946 2.354872 6.188652 3.368704 2.076461 45 H 3.540330 3.889931 6.726395 2.691997 2.051174 46 H 4.231636 4.701885 5.647299 2.565927 5.156921 47 H 3.497167 4.405903 6.657943 3.906834 5.946680 48 H 4.621023 3.571969 4.939270 3.265511 5.228330 6 7 8 9 10 6 N 0.000000 7 N 2.271330 0.000000 8 N 4.515841 6.469361 0.000000 9 N 9.256040 11.430228 7.631713 0.000000 10 C 1.325957 1.359660 5.818554 10.135781 0.000000 11 C 2.212270 1.325436 5.652119 11.401868 2.089467 12 C 2.442324 3.611621 3.279616 9.924284 3.480038 13 C 3.296033 4.372581 2.984578 10.046851 4.264740 14 C 4.640823 5.859050 2.482514 10.062145 5.728179 15 C 5.722726 6.866434 3.188400 10.401068 6.735878 16 C 4.785631 6.430163 1.306966 8.892382 6.040582 17 C 6.144599 8.065080 2.312827 7.753933 7.461270 18 C 5.344090 7.419442 1.379688 6.858935 6.666990 19 C 8.319528 10.536364 6.478181 1.169657 9.276757 20 C 5.731321 7.954960 2.458424 5.395646 6.999102 21 C 6.766349 8.995656 3.740475 4.830817 8.002418 22 C 7.470511 9.730747 4.881569 3.510229 8.620263 23 C 7.278742 9.536904 5.087561 2.592320 8.341808 24 C 6.327596 8.562548 4.240308 3.515810 7.383321 25 C 5.486793 7.725020 2.857264 4.835764 6.660383 26 C 3.947188 4.226005 4.459768 11.436170 4.528793 27 C 4.271409 4.276925 5.279463 11.721698 4.585247 28 C 5.320163 4.775649 6.627011 13.064625 5.370168 29 C 6.014242 5.211092 7.264152 14.089420 6.040372 30 C 5.791202 5.167022 6.696894 13.863385 5.998946 31 C 4.826854 4.690644 5.350342 12.598575 5.290648 32 H 2.102368 2.151303 6.475176 9.925626 1.081713 33 H 3.240674 2.154412 6.101491 12.307404 3.150579 34 H 3.282874 5.051724 2.050282 8.270481 4.418685 35 H 5.136725 6.080446 3.319743 10.944612 6.147683 36 H 7.018975 8.952296 3.356360 7.705900 8.323563 37 H 7.226991 9.385925 4.089323 5.633300 8.481786 38 H 8.365517 10.605296 5.843384 3.491460 9.493142 39 H 6.486464 8.640194 4.875990 3.502158 7.422158 40 H 4.935207 7.093789 2.500188 5.650626 6.081170 41 H 4.072705 4.386115 5.067196 10.983615 4.410553 42 H 6.945171 5.907981 8.342353 15.115236 6.838150 43 H 6.592319 5.836847 7.432543 14.731654 6.771309 44 H 3.270567 3.985929 3.904529 10.751747 4.135837 45 H 2.531137 4.212670 2.627117 8.989555 3.769660 46 H 5.605213 6.915791 3.011206 9.690037 6.619025 47 H 6.648097 7.864077 3.493565 10.582784 7.719942 48 H 6.033990 6.837591 4.193363 11.367665 6.891576 11 12 13 14 15 11 C 0.000000 12 C 2.529821 0.000000 13 C 3.345330 1.550990 0.000000 14 C 4.744425 2.539792 1.562967 0.000000 15 C 5.833862 3.903492 2.549177 1.528658 0.000000 16 C 5.407008 2.909048 2.521968 1.501408 2.487294 17 C 7.158067 4.688717 4.813390 3.908870 4.693152 18 C 6.651089 4.275338 4.278142 3.669272 4.366789 19 C 10.423434 8.838241 8.952568 8.921727 9.290114 20 C 7.391785 5.243714 5.297723 4.932052 5.499250 21 C 8.467729 6.354379 6.579431 6.152823 6.770851 22 C 9.354671 7.419474 7.644988 7.351287 7.892661 23 C 9.299113 7.555353 7.656522 7.549725 7.964845 24 C 8.333552 6.652938 6.592514 6.599802 6.923023 25 C 7.330847 5.444723 5.327083 5.236046 5.616004 26 C 3.186677 2.510056 1.520620 2.537527 3.038160 27 C 3.585529 3.567256 2.535716 3.639943 3.722849 28 C 4.197633 4.702149 3.807885 4.787866 4.744514 29 C 4.475644 5.064740 4.350069 5.136741 5.199080 30 C 4.158894 4.384971 3.845008 4.422562 4.729157 31 C 3.514785 3.109239 2.555936 3.115466 3.678366 32 H 3.134080 4.466654 5.191016 6.642248 7.584762 33 H 1.081712 2.861390 3.544495 4.786909 5.847170 34 H 4.403563 2.638094 1.924598 2.496738 3.020562 35 H 4.844324 2.777413 2.164481 1.093528 2.149068 36 H 8.065139 5.640347 5.869012 4.944394 5.696956 37 H 8.764881 6.567757 6.894160 6.322495 7.028931 38 H 10.238604 8.314903 8.622908 8.284340 8.859715 39 H 8.536009 7.074212 6.914084 7.074158 7.280845 40 H 6.696753 4.895840 4.569137 4.607322 4.871729 41 H 3.920212 3.809957 2.734745 3.890288 3.856582 42 H 5.296086 6.109793 5.433564 6.189153 6.172456 43 H 4.804778 5.067958 4.692742 5.092481 5.444953 44 H 2.746383 1.091229 2.191006 2.776387 4.217368 45 H 3.320950 1.091718 2.178243 2.769752 4.168540 46 H 6.036467 4.186140 2.778751 2.165870 1.092801 47 H 6.784766 4.702325 3.504411 2.169597 1.091859 48 H 5.799910 4.246302 2.807786 2.171138 1.093173 16 17 18 19 20 16 C 0.000000 17 C 2.431920 0.000000 18 C 2.226882 1.374946 0.000000 19 C 7.731044 6.599404 5.689301 0.000000 20 C 3.590199 2.530644 1.463330 4.226020 0.000000 21 C 4.722242 3.006575 2.498156 3.712210 1.405084 22 C 5.976756 4.387164 3.768102 2.449667 2.425769 23 C 6.324337 5.201897 4.266622 1.422683 2.803338 24 C 5.537814 4.950052 3.761282 2.449006 2.426756 25 C 4.154450 3.775257 2.485932 3.712538 1.404694 26 C 3.860378 6.226773 5.771490 10.365881 6.800903 27 C 4.912348 7.283281 6.641863 10.712778 7.495540 28 C 6.159435 8.559561 7.988393 12.071488 8.876534 29 C 6.579930 8.961761 8.583801 13.057082 9.616803 30 C 5.839317 8.132694 7.936078 12.784236 9.093771 31 C 4.484965 6.764072 6.565631 11.502085 7.740236 32 H 6.856780 8.126871 7.237648 9.160053 7.370876 33 H 5.630524 7.485448 7.133364 11.295607 8.027974 34 H 2.529430 4.329863 3.316642 7.205357 3.922603 35 H 2.110116 4.238218 4.317773 9.790838 5.687288 36 H 3.491082 1.080560 2.218686 6.592866 2.935530 37 H 4.832452 2.701502 2.725521 4.578079 2.164609 38 H 6.865607 5.043035 4.641560 2.674858 3.408880 39 H 6.178577 5.894483 4.631576 2.674565 3.410123 40 H 3.774146 4.057702 2.689898 4.586982 2.154274 41 H 4.964880 7.241893 6.421611 10.018498 7.095903 42 H 7.645534 10.026996 9.664177 14.095719 10.695431 43 H 6.464110 8.651842 8.602543 13.634986 9.831416 44 H 3.226027 4.888456 4.774526 9.647819 5.889765 45 H 2.534822 3.862772 3.399645 7.893863 4.292845 46 H 2.775007 4.829844 4.219367 8.616088 5.119414 47 H 2.707256 4.520278 4.426275 9.464223 5.609522 48 H 3.440452 5.722713 5.420426 10.271767 6.546269 21 22 23 24 25 21 C 0.000000 22 C 1.383083 0.000000 23 C 2.412394 1.405470 0.000000 24 C 2.791957 2.431469 1.403884 0.000000 25 C 2.417542 2.791228 2.411844 1.384452 0.000000 26 C 8.096181 9.148963 9.102454 7.977108 6.751243 27 C 8.850235 9.779731 9.541812 8.303810 7.195546 28 C 10.228440 11.166148 10.917500 9.665744 8.574853 29 C 10.923913 11.958889 11.841883 10.652735 9.484113 30 C 10.331503 11.458637 11.500468 10.408752 9.159368 31 C 8.959584 10.103826 10.194879 9.147946 7.871461 32 H 8.307600 8.765876 8.364004 7.430892 6.893889 33 H 9.109412 10.088468 10.116409 9.158384 8.073220 34 H 5.295781 6.173394 5.968785 4.794307 3.605198 35 H 6.796720 8.066730 8.395677 7.533782 6.157084 36 H 2.892803 4.220080 5.267749 5.299405 4.309485 37 H 1.085036 2.130614 3.390525 3.876913 3.406295 38 H 2.145086 1.084574 2.161809 3.413988 3.875788 39 H 3.876795 3.414509 2.160621 1.084849 2.146844 40 H 3.399929 3.875644 3.395264 2.140732 1.084443 41 H 8.474114 9.291310 8.918221 7.622181 6.612853 42 H 12.006311 13.034760 12.896222 11.690226 10.539381 43 H 11.014998 12.193193 12.323580 11.284978 10.005391 44 H 6.897958 8.049211 8.332672 7.525283 6.281636 45 H 5.329473 6.392164 6.599230 5.798645 4.604676 46 H 6.453669 7.448188 7.353495 6.220539 4.994611 47 H 6.769969 7.933359 8.125140 7.194738 5.890494 48 H 7.836925 8.946207 8.967812 7.871493 6.589645 26 27 28 29 30 26 C 0.000000 27 C 1.396364 0.000000 28 C 2.409397 1.386559 0.000000 29 C 2.829846 2.431971 1.386785 0.000000 30 C 2.447067 2.788870 2.382266 1.390558 0.000000 31 C 1.396055 2.380150 2.721268 2.395057 1.385733 32 H 5.492315 5.397554 6.143554 6.906511 6.983270 33 H 3.046653 3.569262 3.930645 3.876549 3.392179 34 H 3.192227 3.614188 5.000058 5.881040 5.634053 35 H 2.722067 4.006084 4.952310 4.999461 4.039829 36 H 7.271458 8.353485 9.620950 9.984408 9.105437 37 H 8.403882 9.290407 10.645948 11.224304 10.511325 38 H 10.136324 10.812329 12.197535 12.956330 12.408153 39 H 8.196527 8.343132 9.663768 10.748476 10.643452 40 H 5.911538 6.238863 7.605438 8.573626 8.345054 41 H 2.149906 1.082633 2.147041 3.406197 3.871369 42 H 3.913426 3.408078 2.149485 1.083777 2.163407 43 H 3.413786 3.872104 3.379585 2.163124 1.083759 44 H 2.780747 4.026031 4.967278 5.029069 4.098945 45 H 3.458055 4.457688 5.681541 6.122050 5.440879 46 H 3.400716 3.774052 4.893558 5.606164 5.360130 47 H 4.032051 4.772915 5.710884 6.042668 5.473409 48 H 2.702729 3.216152 3.998144 4.354414 3.981240 31 32 33 34 35 31 C 0.000000 32 H 6.322351 0.000000 33 H 2.935905 4.166638 0.000000 34 H 4.429408 5.055176 4.969820 0.000000 35 H 2.769242 7.138233 4.663896 3.511628 0.000000 36 H 7.743558 8.950714 8.387391 5.375127 5.178093 37 H 9.126706 8.863123 9.321965 5.856430 6.814050 38 H 11.041684 9.612039 10.963894 7.216778 8.937520 39 H 9.450601 7.357186 9.408751 5.027649 8.070981 40 H 7.108830 6.356905 7.427599 2.726702 5.612605 41 H 3.369952 5.073363 4.176753 3.181892 4.503733 42 H 3.388866 7.650441 4.636854 6.935681 6.004891 43 H 2.137042 7.775311 3.887597 6.553653 4.509692 44 H 2.857385 5.172377 2.706487 3.609734 2.568552 45 H 4.125569 4.619208 3.805084 2.497194 3.146899 46 H 4.340511 7.356404 6.218155 2.565807 3.059339 47 H 4.465744 8.573310 6.749831 3.858351 2.508397 48 H 3.165898 7.771196 5.671349 3.662630 2.474794 36 37 38 39 40 36 H 0.000000 37 H 2.227664 0.000000 38 H 4.664900 2.453731 0.000000 39 H 6.322126 4.961735 4.310360 0.000000 40 H 4.797402 4.303818 4.960212 2.469853 0.000000 41 H 8.319240 9.026142 10.348412 7.553661 5.601848 42 H 11.043628 12.306871 14.035515 11.750955 9.612420 43 H 9.568183 11.107276 13.107086 11.576554 9.240815 44 H 5.761090 6.952582 8.880310 8.026569 5.813847 45 H 4.770467 5.533689 7.260409 6.317854 4.214524 46 H 5.847506 6.867425 8.460429 6.466299 4.151972 47 H 5.418234 6.922070 8.841607 7.637944 5.277441 48 H 6.723226 8.099296 9.925386 8.152026 5.774031 41 42 43 44 45 41 H 0.000000 42 H 4.290863 0.000000 43 H 4.954706 2.520689 0.000000 44 H 4.505922 6.027751 4.576228 0.000000 45 H 4.521557 7.177628 6.102456 1.769116 0.000000 46 H 3.595406 6.575580 6.193009 4.738604 4.336959 47 H 4.933571 6.967910 6.056016 4.888373 4.839493 48 H 3.533312 5.260889 4.695057 4.465082 4.748607 46 47 48 46 H 0.000000 47 H 1.773256 0.000000 48 H 1.773276 1.769042 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): 0.2404626 0.0717646 0.0643516 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 3123.9668260455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.002646 0.005850 -0.000259 Rot= 1.000000 0.000175 0.000395 0.000045 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 825 6. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2847 872. Error on total polarization charges = 0.00937 SCF Done: E(RM06L) = -1795.28710379 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000217600 0.000574369 -0.000496844 2 9 -0.000299999 0.001116850 0.000243627 3 9 -0.000932312 0.000222242 0.000529835 4 8 -0.000992633 -0.000854462 0.001999504 5 7 0.001489787 -0.000543750 0.001392399 6 7 -0.000302280 -0.001958402 0.001242634 7 7 -0.001043358 0.000706788 -0.000881814 8 7 -0.000043349 -0.000217877 -0.001312999 9 7 -0.000328800 0.000406684 -0.000741772 10 6 -0.003429241 0.000178164 -0.001480147 11 6 0.002511136 0.001188735 0.000387432 12 6 0.001987810 0.000227456 -0.000410301 13 6 -0.000987588 0.000325997 0.000255667 14 6 0.000106509 0.000060858 0.000519305 15 6 0.000310283 0.000044702 0.000299991 16 6 -0.000268372 -0.000861914 0.000249999 17 6 -0.000028027 -0.000039319 -0.000202336 18 6 0.000889485 -0.000309294 -0.000296452 19 6 0.000656540 -0.000845084 0.001615303 20 6 0.000428002 -0.000126511 0.000127301 21 6 0.000616875 -0.000173202 -0.000905218 22 6 0.000669430 -0.000078223 -0.000795438 23 6 0.000118751 0.000121767 -0.000259474 24 6 -0.000948779 0.000169224 0.000724827 25 6 -0.000814840 0.000277302 0.000155079 26 6 -0.000172849 -0.001222844 -0.000569249 27 6 -0.000067896 -0.000059281 0.000402934 28 6 0.000858082 0.000004163 -0.000431610 29 6 0.000203427 -0.000127907 -0.000084284 30 6 0.000045051 -0.000129853 0.000196726 31 6 0.000111901 -0.000190395 -0.000134095 32 1 -0.000328495 -0.000075965 -0.000122778 33 1 0.000178223 0.000188739 -0.000353508 34 1 0.000466598 0.001193499 -0.000215894 35 1 0.000132140 -0.000086016 0.000055560 36 1 0.000113951 0.000008792 -0.000071410 37 1 -0.000267775 0.000173223 -0.000037337 38 1 0.000325663 -0.000137064 0.000101268 39 1 0.000004676 -0.000033435 0.000305109 40 1 -0.000269542 0.000189470 -0.000037726 41 1 0.000071872 0.000040732 0.000097446 42 1 0.000103090 -0.000047260 0.000037780 43 1 -0.000177707 0.000053872 0.000059331 44 1 -0.000606456 0.000585356 -0.000714922 45 1 0.000369415 0.000103191 -0.000183475 46 1 -0.000285521 0.000017440 -0.000242598 47 1 -0.000240026 -0.000192444 -0.000015438 48 1 0.000284745 0.000130889 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429241 RMS 0.000694202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002943921 RMS 0.000623277 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.16D-04 DEPred=-2.61D-04 R=-8.28D-01 Trust test=-8.28D-01 RLast= 2.52D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00198 0.00384 0.00418 0.00585 0.00791 Eigenvalues --- 0.01034 0.01225 0.01275 0.01423 0.01515 Eigenvalues --- 0.01679 0.01703 0.01758 0.01805 0.01834 Eigenvalues --- 0.01975 0.02047 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02174 0.02193 Eigenvalues --- 0.02198 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02318 0.02338 Eigenvalues --- 0.02426 0.02473 0.02516 0.04213 0.04426 Eigenvalues --- 0.04856 0.05333 0.05412 0.05587 0.05625 Eigenvalues --- 0.05855 0.06509 0.07264 0.09489 0.12527 Eigenvalues --- 0.15099 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 0.16058 0.16398 Eigenvalues --- 0.17333 0.17765 0.19160 0.21825 0.22034 Eigenvalues --- 0.22369 0.22749 0.23309 0.23501 0.23724 Eigenvalues --- 0.23767 0.24336 0.24608 0.24912 0.24980 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26293 0.27535 0.28212 0.29198 0.29550 Eigenvalues --- 0.30158 0.31917 0.33579 0.33933 0.34435 Eigenvalues --- 0.34438 0.34486 0.34536 0.34642 0.35010 Eigenvalues --- 0.35262 0.35393 0.35405 0.35440 0.35494 Eigenvalues --- 0.35533 0.35674 0.35695 0.35927 0.36057 Eigenvalues --- 0.36619 0.38401 0.41420 0.41751 0.42287 Eigenvalues --- 0.42973 0.43026 0.43851 0.45142 0.45588 Eigenvalues --- 0.46402 0.46662 0.46700 0.46929 0.47160 Eigenvalues --- 0.47672 0.48023 0.48496 0.48675 0.51010 Eigenvalues --- 0.52105 0.52974 0.53542 0.55291 0.58458 Eigenvalues --- 0.62131 0.63788 1.22228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.18330291D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37433 0.34054 0.28513 Iteration 1 RMS(Cart)= 0.10328297 RMS(Int)= 0.00103969 Iteration 2 RMS(Cart)= 0.00306807 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 -0.00054 0.00220 -0.00437 -0.00217 3.29450 R2 3.23400 0.00065 0.00203 -0.00224 -0.00021 3.23379 R3 2.56704 0.00063 0.00228 -0.00299 -0.00071 2.56633 R4 2.54907 -0.00109 -0.00516 0.00720 0.00204 2.55111 R5 2.66555 -0.00038 -0.00429 0.00617 0.00187 2.66742 R6 1.84164 -0.00081 -0.00257 0.00367 0.00110 1.84274 R7 2.57077 -0.00171 -0.00113 0.00017 -0.00096 2.56982 R8 2.54733 0.00144 0.00328 -0.00368 -0.00040 2.54693 R9 2.73764 -0.00095 -0.00482 0.00658 0.00177 2.73941 R10 2.50570 -0.00001 -0.00020 0.00026 0.00006 2.50576 R11 2.56939 -0.00018 -0.00068 0.00085 0.00017 2.56955 R12 2.50471 -0.00294 -0.00446 0.00451 0.00005 2.50476 R13 2.46981 -0.00063 -0.00153 0.00226 0.00074 2.47055 R14 2.60723 -0.00063 -0.00111 0.00132 0.00021 2.60744 R15 2.21033 -0.00086 -0.00091 0.00110 0.00019 2.21052 R16 2.04414 -0.00035 -0.00040 0.00009 -0.00031 2.04383 R17 2.04414 0.00017 0.00073 -0.00095 -0.00022 2.04392 R18 2.93095 -0.00029 -0.00068 0.00093 0.00025 2.93120 R19 2.06212 0.00092 0.00161 -0.00138 0.00023 2.06235 R20 2.06305 -0.00021 0.00093 -0.00164 -0.00072 2.06233 R21 2.95358 -0.00044 -0.00028 0.00091 0.00063 2.95421 R22 2.87356 -0.00046 0.00024 -0.00179 -0.00155 2.87201 R23 2.88874 -0.00002 -0.00003 0.00007 0.00004 2.88878 R24 2.83725 -0.00158 -0.00178 0.00188 0.00010 2.83735 R25 2.06647 -0.00017 0.00098 -0.00143 -0.00046 2.06601 R26 2.06509 -0.00028 -0.00047 0.00041 -0.00006 2.06503 R27 2.06331 0.00030 0.00065 -0.00058 0.00007 2.06339 R28 2.06580 0.00004 0.00005 -0.00008 -0.00004 2.06576 R29 2.59827 0.00058 0.00021 -0.00008 0.00012 2.59840 R30 2.04196 -0.00012 -0.00004 -0.00012 -0.00016 2.04180 R31 2.76529 0.00030 0.00027 0.00002 0.00029 2.76559 R32 2.68848 0.00095 0.00203 -0.00212 -0.00009 2.68839 R33 2.65522 -0.00070 -0.00148 0.00157 0.00009 2.65532 R34 2.65449 -0.00114 -0.00173 0.00157 -0.00016 2.65432 R35 2.61365 0.00050 0.00024 0.00013 0.00037 2.61402 R36 2.05042 0.00028 0.00099 -0.00119 -0.00020 2.05022 R37 2.65595 -0.00095 -0.00133 0.00108 -0.00025 2.65570 R38 2.04955 0.00004 0.00038 -0.00057 -0.00018 2.04936 R39 2.65296 -0.00063 -0.00119 0.00118 -0.00001 2.65294 R40 2.61624 0.00058 0.00039 -0.00003 0.00036 2.61660 R41 2.05007 -0.00009 0.00019 -0.00043 -0.00024 2.04983 R42 2.04930 -0.00001 0.00020 -0.00034 -0.00014 2.04916 R43 2.63874 -0.00035 -0.00048 0.00022 -0.00027 2.63848 R44 2.63816 0.00051 0.00012 0.00008 0.00021 2.63837 R45 2.62022 -0.00015 0.00051 -0.00099 -0.00048 2.61974 R46 2.04588 0.00006 -0.00007 0.00023 0.00017 2.04605 R47 2.62064 -0.00023 0.00046 -0.00089 -0.00044 2.62021 R48 2.62777 0.00021 0.00008 0.00016 0.00025 2.62802 R49 2.04804 -0.00004 0.00008 -0.00019 -0.00010 2.04794 R50 2.61866 -0.00014 -0.00034 0.00042 0.00008 2.61874 R51 2.04801 0.00014 0.00039 -0.00043 -0.00004 2.04797 A1 1.56110 -0.00096 -0.00157 0.00149 -0.00008 1.56103 A2 1.85265 -0.00018 0.00518 -0.00792 -0.00274 1.84991 A3 1.91175 0.00106 0.00057 0.00148 0.00205 1.91380 A4 2.10756 -0.00064 -0.00509 0.00635 0.00126 2.10882 A5 2.26017 -0.00041 0.00404 -0.00699 -0.00294 2.25723 A6 1.78213 -0.00253 -0.00293 -0.00073 -0.00367 1.77846 A7 1.78337 -0.00154 -0.00119 -0.00211 -0.00330 1.78007 A8 1.95367 -0.00009 0.00096 -0.00091 0.00006 1.95373 A9 2.01580 0.00260 0.00319 0.00101 0.00421 2.02000 A10 2.11765 -0.00135 -0.00139 -0.00097 -0.00237 2.11528 A11 2.14970 -0.00125 -0.00179 -0.00006 -0.00184 2.14786 A12 1.93169 0.00041 0.00033 0.00037 0.00070 1.93239 A13 2.13960 0.00017 0.00018 0.00054 0.00072 2.14032 A14 2.21174 -0.00058 -0.00043 -0.00106 -0.00148 2.21026 A15 1.95589 0.00091 -0.00103 0.00409 0.00307 1.95896 A16 1.90001 -0.00034 0.00391 -0.00695 -0.00304 1.89697 A17 1.86484 -0.00039 -0.00290 0.00266 -0.00023 1.86460 A18 1.93450 -0.00042 -0.00314 0.00432 0.00118 1.93568 A19 1.91643 -0.00015 0.00135 -0.00296 -0.00161 1.91482 A20 1.88976 0.00039 0.00196 -0.00144 0.00051 1.89027 A21 1.91591 -0.00064 0.00122 -0.00338 -0.00216 1.91375 A22 1.92876 -0.00090 -0.00305 0.00519 0.00215 1.93091 A23 1.86541 0.00086 -0.00034 -0.00083 -0.00117 1.86424 A24 1.90757 0.00175 0.00305 -0.00031 0.00274 1.91031 A25 1.91293 -0.00077 -0.00236 0.00344 0.00109 1.91402 A26 1.93291 -0.00036 0.00137 -0.00412 -0.00276 1.93016 A27 1.93870 0.00042 -0.00215 0.00226 0.00012 1.93883 A28 1.93305 -0.00036 -0.00318 0.00666 0.00349 1.93654 A29 1.88188 -0.00004 0.00197 -0.00348 -0.00152 1.88036 A30 1.92581 -0.00084 -0.00144 -0.00099 -0.00241 1.92340 A31 1.90160 -0.00019 0.00217 -0.00424 -0.00207 1.89952 A32 1.88107 0.00105 0.00293 -0.00054 0.00239 1.88345 A33 1.92537 0.00035 -0.00219 0.00388 0.00169 1.92706 A34 1.93152 0.00011 0.00240 -0.00299 -0.00059 1.93093 A35 1.93229 -0.00028 -0.00053 -0.00005 -0.00057 1.93172 A36 1.89406 -0.00015 0.00094 -0.00148 -0.00055 1.89352 A37 1.89242 -0.00015 -0.00158 0.00170 0.00012 1.89254 A38 1.88700 0.00011 0.00095 -0.00109 -0.00013 1.88687 A39 1.98565 0.00111 0.00046 -0.00004 0.00041 1.98606 A40 2.13145 0.00182 -0.00095 0.00312 0.00216 2.13361 A41 2.16602 -0.00293 0.00052 -0.00325 -0.00274 2.16328 A42 1.93119 0.00051 0.00070 -0.00003 0.00067 1.93186 A43 2.10276 -0.00020 0.00134 -0.00240 -0.00106 2.10170 A44 2.24910 -0.00031 -0.00205 0.00245 0.00040 2.24949 A45 1.99314 -0.00057 -0.00056 -0.00052 -0.00109 1.99205 A46 2.08870 0.00025 -0.00035 0.00129 0.00094 2.08964 A47 2.20130 0.00033 0.00091 -0.00077 0.00014 2.20144 A48 2.11391 0.00039 0.00121 -0.00125 -0.00004 2.11386 A49 2.09716 0.00011 -0.00005 0.00047 0.00042 2.09758 A50 2.07212 -0.00050 -0.00116 0.00078 -0.00038 2.07174 A51 2.11046 0.00031 0.00069 -0.00048 0.00021 2.11067 A52 2.09796 -0.00031 -0.00178 0.00197 0.00019 2.09815 A53 2.07473 0.00001 0.00106 -0.00146 -0.00040 2.07433 A54 2.09069 0.00040 0.00155 -0.00163 -0.00008 2.09061 A55 2.09907 0.00017 0.00167 -0.00192 -0.00025 2.09882 A56 2.09342 -0.00057 -0.00322 0.00355 0.00033 2.09375 A57 2.09496 0.00023 0.00096 -0.00090 0.00006 2.09502 A58 2.09597 0.00067 0.00233 -0.00250 -0.00017 2.09580 A59 2.09226 -0.00090 -0.00329 0.00340 0.00011 2.09236 A60 2.09018 0.00063 0.00259 -0.00281 -0.00021 2.08996 A61 2.09345 -0.00062 -0.00327 0.00359 0.00033 2.09377 A62 2.09956 -0.00001 0.00068 -0.00079 -0.00011 2.09945 A63 2.11066 0.00007 -0.00040 0.00075 0.00035 2.11102 A64 2.08246 -0.00037 -0.00218 0.00249 0.00031 2.08277 A65 2.09004 0.00030 0.00258 -0.00325 -0.00067 2.08937 A66 2.10651 -0.00114 -0.00158 0.00039 -0.00118 2.10533 A67 2.13533 0.00091 0.00049 0.00037 0.00087 2.13620 A68 2.04097 0.00023 0.00088 -0.00061 0.00027 2.04124 A69 2.09340 0.00000 0.00041 -0.00087 -0.00046 2.09295 A70 2.08998 -0.00005 -0.00170 0.00248 0.00078 2.09076 A71 2.09979 0.00005 0.00126 -0.00158 -0.00031 2.09948 A72 2.06877 0.00010 0.00196 -0.00285 -0.00089 2.06789 A73 2.07562 -0.00012 -0.00031 0.00030 -0.00001 2.07561 A74 2.13879 0.00002 -0.00165 0.00255 0.00090 2.13969 A75 2.06175 0.00004 0.00127 -0.00188 -0.00061 2.06114 A76 2.10193 -0.00014 -0.00253 0.00359 0.00106 2.10299 A77 2.11950 0.00009 0.00126 -0.00171 -0.00045 2.11905 A78 2.08110 0.00010 -0.00011 0.00033 0.00022 2.08132 A79 2.11905 0.00008 0.00145 -0.00197 -0.00052 2.11853 A80 2.08304 -0.00018 -0.00134 0.00164 0.00030 2.08334 A81 2.07923 0.00089 0.00169 -0.00144 0.00024 2.07947 A82 2.05354 -0.00051 -0.00091 0.00091 -0.00000 2.05354 A83 2.15035 -0.00038 -0.00079 0.00048 -0.00031 2.15003 A84 3.13431 0.00063 0.00518 0.00001 0.00519 3.13950 A85 3.14484 -0.00018 -0.00248 0.00349 0.00101 3.14585 D1 0.00205 -0.00003 -0.00239 0.00500 0.00261 0.00466 D2 3.13216 -0.00022 0.00229 -0.01042 -0.00815 3.12401 D3 0.00227 0.00004 0.00192 -0.00323 -0.00132 0.00095 D4 -3.12251 -0.00002 0.00268 -0.00483 -0.00215 -3.12465 D5 1.22943 0.00005 -0.04887 0.06507 0.01620 1.24562 D6 -0.87586 -0.00113 -0.05150 0.06432 0.01282 -0.86304 D7 -2.98041 -0.00071 -0.05121 0.06686 0.01565 -2.96476 D8 0.00777 0.00008 0.00224 -0.00257 -0.00032 0.00745 D9 3.06540 0.00008 -0.00270 0.00659 0.00388 3.06928 D10 -0.00978 -0.00011 -0.00230 0.00188 -0.00041 -0.01019 D11 -3.13308 -0.00012 -0.00751 0.01017 0.00266 -3.13042 D12 -3.05784 -0.00011 0.00387 -0.00922 -0.00537 -3.06321 D13 0.10204 -0.00012 -0.00135 -0.00094 -0.00229 0.09974 D14 -1.56920 -0.00001 -0.01091 0.02026 0.00936 -1.55984 D15 2.56786 0.00016 -0.00898 0.01692 0.00795 2.57581 D16 0.53064 0.00008 -0.01172 0.02074 0.00903 0.53967 D17 1.46980 0.00007 -0.01731 0.03211 0.01480 1.48459 D18 -0.67633 0.00023 -0.01538 0.02878 0.01339 -0.66294 D19 -2.71355 0.00016 -0.01812 0.03259 0.01447 -2.69909 D20 -0.00357 -0.00005 -0.00161 0.00256 0.00095 -0.00262 D21 3.12863 0.00001 -0.00053 0.00111 0.00058 3.12921 D22 -0.00200 -0.00001 0.00031 -0.00149 -0.00117 -0.00317 D23 -3.13401 -0.00007 -0.00079 -0.00000 -0.00079 -3.13480 D24 0.00698 0.00006 0.00118 -0.00030 0.00088 0.00786 D25 3.12935 0.00008 0.00667 -0.00899 -0.00231 3.12703 D26 -0.00578 0.00000 0.00215 -0.00528 -0.00313 -0.00891 D27 -3.13563 0.00017 -0.00263 0.01045 0.00780 -3.12783 D28 0.00767 0.00002 -0.00064 0.00273 0.00209 0.00976 D29 3.13896 0.00005 -0.00014 0.00180 0.00167 3.14063 D30 1.00440 0.00026 -0.03488 0.03600 0.00113 1.00552 D31 3.12245 -0.00015 -0.03593 0.04009 0.00415 3.12661 D32 -1.03943 0.00003 -0.03380 0.03697 0.00317 -1.03626 D33 3.13091 0.00016 -0.03281 0.03301 0.00021 3.13112 D34 -1.03422 -0.00025 -0.03386 0.03710 0.00324 -1.03098 D35 1.08709 -0.00007 -0.03173 0.03398 0.00225 1.08934 D36 -1.06516 0.00028 -0.03150 0.03204 0.00055 -1.06461 D37 1.05289 -0.00013 -0.03255 0.03613 0.00357 1.05647 D38 -3.10899 0.00006 -0.03042 0.03301 0.00259 -3.10639 D39 -0.96828 -0.00076 -0.03228 -0.04337 -0.07565 -1.04393 D40 1.17828 -0.00179 -0.03783 -0.03836 -0.07618 1.10209 D41 -3.05068 -0.00075 -0.03490 -0.03734 -0.07224 -3.12293 D42 -3.07853 -0.00052 -0.03384 -0.04226 -0.07610 3.12855 D43 -0.93198 -0.00156 -0.03938 -0.03725 -0.07664 -1.00861 D44 1.12225 -0.00051 -0.03646 -0.03623 -0.07270 1.04955 D45 1.09547 -0.00048 -0.03377 -0.04372 -0.07748 1.01799 D46 -3.04116 -0.00152 -0.03931 -0.03870 -0.07802 -3.11917 D47 -0.98693 -0.00047 -0.03639 -0.03769 -0.07408 -1.06101 D48 -0.04199 0.00026 0.00379 0.01036 0.01415 -0.02784 D49 3.13001 0.00055 0.01110 0.00455 0.01566 -3.13751 D50 2.03329 -0.00042 0.00377 0.00772 0.01149 2.04478 D51 -1.07789 -0.00014 0.01109 0.00192 0.01300 -1.06489 D52 -2.14389 0.00102 0.00691 0.00694 0.01385 -2.13005 D53 1.02811 0.00131 0.01422 0.00114 0.01536 1.04347 D54 1.02267 -0.00030 -0.00715 0.01400 0.00685 1.02952 D55 3.11902 -0.00019 -0.00585 0.01274 0.00688 3.12591 D56 -1.07213 -0.00016 -0.00343 0.00939 0.00596 -1.06617 D57 -1.12805 0.00046 -0.00062 0.00462 0.00399 -1.12405 D58 0.96831 0.00056 0.00067 0.00335 0.00403 0.97234 D59 3.06034 0.00059 0.00310 0.00001 0.00311 3.06345 D60 3.09323 -0.00022 -0.00466 0.00842 0.00375 3.09699 D61 -1.09360 -0.00011 -0.00337 0.00716 0.00379 -1.08981 D62 0.99843 -0.00008 -0.00094 0.00381 0.00287 1.00130 D63 2.34077 0.00002 -0.00379 -0.00389 -0.00768 2.33309 D64 -0.81351 -0.00016 0.00138 -0.02091 -0.01952 -0.83303 D65 -1.78841 -0.00028 -0.00970 0.00291 -0.00679 -1.79520 D66 1.34049 -0.00046 -0.00452 -0.01410 -0.01863 1.32186 D67 0.28605 -0.00036 -0.00613 -0.00311 -0.00924 0.27681 D68 -2.86823 -0.00054 -0.00095 -0.02012 -0.02108 -2.88932 D69 -0.00602 -0.00005 -0.00117 0.00106 -0.00011 -0.00613 D70 -3.13654 -0.00007 -0.00170 0.00204 0.00035 -3.13619 D71 3.11696 0.00002 -0.00197 0.00276 0.00079 3.11775 D72 -0.01356 -0.00001 -0.00250 0.00374 0.00125 -0.01231 D73 3.00196 0.00004 -0.00636 0.01092 0.00456 3.00652 D74 -0.14242 0.00006 -0.00638 0.01109 0.00471 -0.13771 D75 -0.15126 0.00007 -0.00581 0.00987 0.00407 -0.14720 D76 2.98754 0.00008 -0.00583 0.01004 0.00421 2.99176 D77 3.13473 0.00001 -0.00132 0.00216 0.00084 3.13557 D78 -0.01610 -0.00002 -0.00346 0.00480 0.00134 -0.01476 D79 -0.00412 -0.00000 -0.00130 0.00199 0.00070 -0.00342 D80 3.12824 -0.00003 -0.00344 0.00464 0.00119 3.12943 D81 -3.13607 -0.00001 0.00119 -0.00187 -0.00068 -3.13675 D82 -0.00207 0.00003 0.00182 -0.00249 -0.00067 -0.00273 D83 0.00281 0.00001 0.00117 -0.00171 -0.00054 0.00227 D84 3.13681 0.00004 0.00181 -0.00233 -0.00052 3.13629 D85 0.00275 -0.00001 0.00023 -0.00046 -0.00023 0.00252 D86 3.13941 -0.00001 -0.00029 0.00012 -0.00017 3.13925 D87 -3.12973 0.00002 0.00237 -0.00309 -0.00072 -3.13045 D88 0.00693 0.00002 0.00185 -0.00251 -0.00066 0.00627 D89 3.13997 0.00000 0.00106 -0.00163 -0.00057 3.13940 D90 -0.00002 0.00001 0.00098 -0.00138 -0.00040 -0.00042 D91 0.00329 0.00001 0.00156 -0.00219 -0.00063 0.00266 D92 -3.13670 0.00002 0.00148 -0.00195 -0.00046 -3.13716 D93 -3.14126 0.00000 -0.00118 0.00191 0.00073 -3.14053 D94 0.00315 -0.00002 -0.00184 0.00247 0.00063 0.00378 D95 -0.00127 -0.00001 -0.00110 0.00166 0.00056 -0.00071 D96 -3.14004 -0.00003 -0.00176 0.00222 0.00046 -3.13958 D97 -0.00015 -0.00000 0.00002 -0.00010 -0.00008 -0.00024 D98 -3.13412 -0.00004 -0.00060 0.00050 -0.00010 -3.13423 D99 3.13861 0.00002 0.00068 -0.00066 0.00002 3.13863 D100 0.00464 -0.00001 0.00006 -0.00006 -0.00000 0.00464 D101 -3.10840 0.00007 0.00413 -0.00405 0.00009 -3.10831 D102 0.02822 0.00009 -0.00015 0.00204 0.00189 0.03011 D103 0.00438 -0.00018 -0.00280 0.00147 -0.00133 0.00304 D104 3.14100 -0.00017 -0.00709 0.00756 0.00047 3.14147 D105 -0.02126 0.00035 -0.00365 0.00951 0.00587 -0.01539 D106 3.10716 -0.00011 -0.00469 0.00506 0.00038 3.10753 D107 -3.13352 0.00065 0.00346 0.00389 0.00735 -3.12617 D108 -0.00510 0.00019 0.00242 -0.00056 0.00186 -0.00324 D109 3.13810 0.00009 0.00161 -0.00111 0.00050 3.13861 D110 -0.00054 0.00004 0.00135 -0.00156 -0.00020 -0.00075 D111 0.00151 0.00007 0.00594 -0.00725 -0.00132 0.00020 D112 -3.13714 0.00003 0.00568 -0.00770 -0.00202 -3.13915 D113 -3.14149 0.00006 0.00042 0.00017 0.00059 -3.14090 D114 0.00141 -0.00007 -0.00135 0.00096 -0.00040 0.00102 D115 -0.00285 0.00011 0.00068 0.00062 0.00130 -0.00156 D116 3.14005 -0.00002 -0.00109 0.00140 0.00031 3.14036 D117 0.00221 -0.00010 -0.00112 0.00032 -0.00079 0.00142 D118 -3.14121 -0.00021 -0.00105 -0.00142 -0.00247 3.13950 D119 -3.14071 0.00003 0.00067 -0.00046 0.00020 -3.14050 D120 -0.00094 -0.00008 0.00073 -0.00221 -0.00148 -0.00242 D121 3.13041 -0.00049 -0.00147 -0.00475 -0.00622 3.12420 D122 0.00181 -0.00005 -0.00046 -0.00035 -0.00080 0.00101 D123 -0.00939 -0.00039 -0.00153 -0.00304 -0.00457 -0.01396 D124 -3.13799 0.00006 -0.00052 0.00137 0.00085 -3.13714 Item Value Threshold Converged? Maximum Force 0.002944 0.000002 NO RMS Force 0.000623 0.000001 NO Maximum Displacement 0.404833 0.000006 NO RMS Displacement 0.103664 0.000004 NO Predicted change in Energy=-3.719558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934537 8.022394 6.724029 2 9 0 -1.989549 10.810720 2.878032 3 9 0 2.374963 9.458554 -0.053083 4 8 0 1.129512 8.407741 4.453568 5 7 0 1.134671 11.231964 5.008739 6 7 0 2.238353 10.991507 5.765945 7 7 0 2.634741 12.664043 4.276456 8 7 0 -0.466359 7.348562 6.520030 9 7 0 3.661861 4.104063 12.059427 10 6 0 3.098927 11.877734 5.284010 11 6 0 1.394536 12.219982 4.129651 12 6 0 -0.051089 10.408696 5.141533 13 6 0 -0.022524 9.180964 4.193989 14 6 0 -1.316530 8.329709 4.405688 15 6 0 -1.335648 7.117253 3.474859 16 6 0 -1.440749 7.887893 5.835289 17 6 0 -2.170674 7.315057 8.082173 18 6 0 -0.856876 7.021331 7.802318 19 6 0 2.893005 4.604889 11.333918 20 6 0 0.103443 6.404300 8.718205 21 6 0 -0.209821 6.206396 10.073601 22 6 0 0.698082 5.616348 10.934421 23 6 0 1.954152 5.209847 10.452739 24 6 0 2.281272 5.403788 9.101350 25 6 0 1.362724 5.994427 8.250085 26 6 0 0.078646 9.650097 2.751950 27 6 0 1.190297 9.321896 1.973522 28 6 0 1.285987 9.790660 0.672390 29 6 0 0.310463 10.586618 0.091582 30 6 0 -0.803620 10.918935 0.854732 31 6 0 -0.898056 10.449595 2.155185 32 1 0 4.099683 11.962405 5.685341 33 1 0 0.656162 12.586975 3.429670 34 1 0 0.977274 7.980248 5.316682 35 1 0 -2.175156 8.965769 4.174470 36 1 0 -2.724990 7.142725 8.993470 37 1 0 -1.171048 6.523942 10.463831 38 1 0 0.445599 5.470904 11.979020 39 1 0 3.249696 5.088826 8.727750 40 1 0 1.613352 6.137718 7.204854 41 1 0 1.975657 8.704216 2.390615 42 1 0 0.420719 10.935267 -0.928585 43 1 0 -1.597027 11.539406 0.454719 44 1 0 -0.929588 11.027486 4.950791 45 1 0 -0.087617 10.072149 6.179042 46 1 0 -0.461875 6.485786 3.653503 47 1 0 -2.234414 6.519574 3.639909 48 1 0 -1.325389 7.433653 2.428547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843496 0.000000 3 F 8.728264 5.428514 0.000000 4 O 4.671186 4.240892 4.792209 0.000000 5 N 5.459122 3.805011 5.505030 2.878277 0.000000 6 N 6.040890 5.123269 6.019111 3.102855 1.359888 7 N 7.651952 5.174403 5.393288 4.518096 2.199386 8 N 2.566625 5.250790 7.465320 2.817611 4.464091 9 N 9.345173 12.697075 13.305623 9.098546 10.339530 10 C 7.303423 5.728860 5.904331 4.075424 2.085928 11 C 6.564405 3.873577 5.107053 3.835146 1.347778 12 C 4.063619 3.007106 5.811415 2.423001 1.449631 13 C 4.027804 2.873505 4.884938 1.411539 2.491891 14 C 2.843781 2.990335 5.897632 2.447755 3.846445 15 C 3.732671 3.798091 5.629983 2.949618 5.038464 16 C 1.743374 4.193980 7.190241 2.964057 4.301021 17 C 1.711248 6.271806 9.562416 5.025132 5.976074 18 C 2.545881 6.315933 8.836977 4.133036 5.431369 19 C 8.178671 11.569515 12.389117 8.056724 9.328330 20 C 3.977975 7.609518 9.561578 4.822211 6.174942 21 C 4.684182 8.726021 10.945655 6.182596 7.260634 22 C 6.059075 9.955414 11.760091 7.069615 8.175540 23 C 6.761138 10.212675 11.340233 6.848109 8.159324 24 C 6.301858 9.284638 10.012669 5.652624 7.213307 25 C 4.990786 7.955713 9.053585 4.504665 6.163613 26 C 5.244625 2.374947 3.630149 2.354415 2.951370 27 C 6.424195 3.625763 2.351433 2.643862 3.586642 28 C 7.586957 4.078544 1.349991 4.029176 4.572109 29 C 7.816305 3.620025 2.357036 4.944216 5.027348 30 C 6.883270 2.347740 3.613895 4.795281 4.594642 31 C 5.559936 1.358041 4.070782 3.682766 3.589826 32 H 8.129133 6.803389 6.494108 4.793205 3.127720 33 H 6.676924 3.234064 4.987070 4.328790 2.135061 34 H 4.157483 4.770810 5.742239 0.975137 3.270055 35 H 2.822564 2.262531 6.230460 3.363052 4.097145 36 H 2.442968 7.168936 10.640147 6.088363 6.891803 37 H 4.397882 8.751614 11.480053 6.705559 7.565701 38 H 6.749100 10.829199 12.821673 8.107106 9.069148 39 H 7.132003 9.716428 9.846965 5.811971 7.486155 40 H 4.946361 7.317050 8.017833 3.599538 5.568069 41 H 6.584327 4.516392 2.588462 2.249363 3.735150 42 H 8.849015 4.507243 2.601203 5.988184 5.987451 43 H 7.311809 2.560762 4.512707 5.764732 5.319379 44 H 4.024273 2.338125 6.198416 3.369004 2.075171 45 H 3.550135 3.880657 6.729055 2.688664 2.051528 46 H 4.231235 4.651903 5.533875 2.620406 5.187661 47 H 3.501490 4.365130 6.597133 3.942488 5.952399 48 H 4.624623 3.470984 4.894008 3.328077 5.209266 6 7 8 9 10 6 N 0.000000 7 N 2.274440 0.000000 8 N 4.599474 6.550174 0.000000 9 N 9.437753 11.614770 7.632424 0.000000 10 C 1.325989 1.359749 5.895118 10.327301 0.000000 11 C 2.213287 1.325462 5.736512 11.571096 2.086775 12 C 2.443584 3.612289 3.381881 10.069342 3.478646 13 C 3.295554 4.381745 2.994187 10.060554 4.266635 14 C 4.644638 5.866489 2.481105 10.060824 5.732033 15 C 5.747383 6.868292 3.175254 10.380232 6.752827 16 C 4.813836 6.469249 1.307357 8.893475 6.068888 17 C 6.190373 8.135548 2.312163 7.755481 7.511087 18 C 5.430429 7.514206 1.379798 6.859477 6.750918 19 C 8.498222 10.715616 6.479705 1.169757 9.462455 20 C 5.857999 8.082140 2.459325 5.396035 7.122156 21 C 6.888159 9.132339 3.741419 4.832518 8.127242 22 C 7.614323 9.886817 4.882964 3.512354 8.769045 23 C 7.448113 9.704365 5.089123 2.592388 8.513928 24 C 6.507640 8.724440 4.242032 3.513621 7.559935 25 C 5.648760 7.867117 2.858726 4.834315 6.813612 26 C 3.943080 4.235754 4.448879 11.411707 4.527228 27 C 4.274167 4.308117 5.225830 11.621528 4.597229 28 C 5.319149 4.802579 6.574911 12.947849 5.376772 29 C 6.006587 5.218346 7.239710 14.017301 6.033558 30 C 5.777446 5.155184 6.704992 13.853816 5.980609 31 C 4.813348 4.678058 5.371652 12.615571 5.273045 32 H 2.100877 2.150188 6.544692 10.127892 1.081548 33 H 3.241455 2.153546 6.184767 12.468630 3.147809 34 H 3.295427 5.076141 1.982713 8.227784 4.437666 35 H 5.110330 6.068174 3.322198 10.948951 6.125894 36 H 7.061503 9.025624 3.355844 7.708789 8.372480 37 H 7.324840 9.511491 4.090250 5.635491 8.586403 38 H 8.502548 10.763971 5.844471 3.495577 9.639024 39 H 6.681074 8.807730 4.877449 3.498530 7.613892 40 H 5.101014 7.225764 2.502064 5.647923 6.232524 41 H 4.085776 4.435202 4.985310 10.839309 4.438997 42 H 6.937124 5.914644 8.314639 15.028600 6.830621 43 H 6.574151 5.811913 7.458524 14.751593 6.744517 44 H 3.271334 3.979634 4.026360 10.933797 4.130726 45 H 2.534957 4.212954 2.770856 9.179083 3.770316 46 H 5.661728 6.938873 2.993557 9.661127 6.664155 47 H 6.672621 7.865645 3.479704 10.558837 7.736762 48 H 6.041259 6.815744 4.181556 11.345162 6.890435 11 12 13 14 15 11 C 0.000000 12 C 2.528734 0.000000 13 C 3.353778 1.551123 0.000000 14 C 4.749769 2.542636 1.563299 0.000000 15 C 5.824131 3.906596 2.549578 1.528679 0.000000 16 C 5.451150 2.960895 2.525324 1.501462 2.485269 17 C 7.238193 4.765564 4.818105 3.908404 4.686549 18 C 6.751541 4.382158 4.287213 3.668818 4.354919 19 C 10.589453 8.983178 8.967684 8.921594 9.271369 20 C 7.519568 5.371373 5.309827 4.931666 5.483791 21 C 8.606260 6.481497 6.591887 6.152926 6.755778 22 C 9.507783 7.555488 7.658929 7.351554 7.876156 23 C 9.457092 7.697917 7.671308 7.549683 7.946810 24 C 8.483195 6.794789 6.607324 6.599578 6.904743 25 C 7.465690 5.581015 5.340866 5.235583 5.598636 26 C 3.199052 2.510460 1.519801 2.534717 2.989670 27 C 3.617943 3.571900 2.534022 3.630985 3.673536 28 C 4.226825 4.705633 3.805994 4.779643 4.676955 29 C 4.488774 5.066003 4.349308 5.133445 5.117884 30 C 4.153277 4.382159 3.844644 4.424529 4.647678 31 C 3.505533 3.104401 2.555915 3.119904 3.610752 32 H 3.131188 4.465271 5.191640 6.646003 7.609504 33 H 1.081597 2.859297 3.556080 4.792540 5.821272 34 H 4.422499 2.643023 1.923995 2.492704 3.080046 35 H 4.830591 2.743886 2.163450 1.093286 2.147380 36 H 8.148974 5.714345 5.873055 4.943727 5.690869 37 H 8.896568 6.683746 6.905780 6.323215 7.016041 38 H 10.395342 8.448651 8.636573 8.284517 8.843306 39 H 8.685478 7.215064 6.928782 7.073469 7.261733 40 H 6.818994 5.026818 4.582875 4.606990 4.854786 41 H 3.965168 3.818442 2.733527 3.878050 3.828678 42 H 5.308913 6.111155 5.432752 6.185583 6.087066 43 H 4.787249 5.063068 4.692914 5.098136 5.361437 44 H 2.738224 1.091350 2.192067 2.779364 4.199189 45 H 3.318127 1.091340 2.176898 2.773285 4.195426 46 H 6.045988 4.215709 2.783727 2.167088 1.092769 47 H 6.775233 4.706066 3.504635 2.169220 1.091899 48 H 5.762004 4.223152 2.804877 2.170733 1.093153 16 17 18 19 20 16 C 0.000000 17 C 2.430930 0.000000 18 C 2.227339 1.375012 0.000000 19 C 7.732687 6.599977 5.689727 0.000000 20 C 3.591209 2.530932 1.463485 4.226286 0.000000 21 C 4.722913 3.006635 2.498305 3.712243 1.405132 22 C 5.977932 4.387561 3.768547 2.449557 2.426124 23 C 6.325988 5.202468 4.267093 1.422637 2.803649 24 C 5.539979 4.950908 3.761902 2.448840 2.427090 25 C 4.156430 3.775865 2.486293 3.712493 1.404608 26 C 3.862758 6.238840 5.769906 10.345284 6.792055 27 C 4.887945 7.255284 6.592297 10.619152 7.428619 28 C 6.140939 8.542950 7.943357 11.964235 8.809142 29 C 6.583314 8.983802 8.574928 12.993872 9.589227 30 C 5.865074 8.191012 7.966373 12.780671 9.112569 31 C 4.516635 6.824520 6.606421 11.523101 7.774358 32 H 6.878990 8.164558 7.311858 9.353905 7.487371 33 H 5.680265 7.578252 7.237798 11.454008 8.154727 34 H 2.474736 4.242640 3.234503 7.160321 3.849357 35 H 2.111751 4.242054 4.322035 9.795980 5.691983 36 H 3.489794 1.080476 2.218881 6.593950 2.936167 37 H 4.832856 2.701371 2.725757 4.577810 2.164682 38 H 6.866264 5.042935 4.641671 2.675058 3.408990 39 H 6.180727 5.895192 4.631947 2.674609 3.410202 40 H 3.777082 4.058899 2.690680 4.586529 2.154327 41 H 4.919755 7.177441 6.335761 9.880722 6.988075 42 H 7.648629 10.050621 9.652968 14.019802 10.662593 43 H 6.504499 8.737978 8.657253 13.660340 9.876544 44 H 3.301616 5.012782 4.917903 9.828850 6.052637 45 H 2.592316 3.944945 3.540377 8.083797 4.465083 46 H 2.772055 4.818797 4.201845 8.589631 5.096806 47 H 2.705900 4.513376 4.413050 9.442151 5.591775 48 H 3.438827 5.717697 5.409892 10.251945 6.531534 21 22 23 24 25 21 C 0.000000 22 C 1.383277 0.000000 23 C 2.412392 1.405337 0.000000 24 C 2.791952 2.431424 1.403878 0.000000 25 C 2.417238 2.791121 2.411853 1.384643 0.000000 26 C 8.096225 9.143723 9.084904 7.949690 6.726237 27 C 8.790788 9.709330 9.454604 8.206566 7.106126 28 C 10.171881 11.094134 10.820606 9.554193 8.475773 29 C 10.913191 11.934027 11.788339 10.579307 9.421074 30 C 10.370543 11.487936 11.503075 10.389423 9.145221 31 C 9.009979 10.148050 10.219562 9.155190 7.880828 32 H 8.423792 8.910453 8.539813 7.615195 7.048802 33 H 9.252217 10.242689 10.267925 9.295542 8.197397 34 H 5.213830 6.101226 5.916797 4.760490 3.563272 35 H 6.802678 8.072860 8.400881 7.538011 6.160853 36 H 2.893004 4.220728 5.268762 5.300774 4.310524 37 H 1.084930 2.130454 3.390258 3.876805 3.406033 38 H 2.145028 1.084476 2.161809 3.413969 3.875584 39 H 3.876666 3.414442 2.160710 1.084723 2.146845 40 H 3.399762 3.875464 3.394974 2.140437 1.084368 41 H 8.369210 9.174080 8.786860 7.484663 6.484753 42 H 11.991993 13.003797 12.832239 11.604245 10.466482 43 H 11.085496 12.254562 12.354537 11.289430 10.013723 44 H 7.071362 8.230040 8.510718 7.691733 6.439854 45 H 5.488767 6.563925 6.787877 5.995424 4.797971 46 H 6.431115 7.423826 7.327675 6.194724 4.969825 47 H 6.751995 7.913612 8.103957 7.173823 5.871022 48 H 7.822883 8.930114 8.949210 7.852048 6.571729 26 27 28 29 30 26 C 0.000000 27 C 1.396222 0.000000 28 C 2.408735 1.386305 0.000000 29 C 2.829906 2.432144 1.386554 0.000000 30 C 2.446994 2.788894 2.381745 1.390688 0.000000 31 C 1.396163 2.380320 2.720831 2.395360 1.385777 32 H 5.488195 5.405036 6.145165 6.895007 6.961752 33 H 3.068889 3.614748 3.977267 3.906887 3.397591 34 H 3.189636 3.608617 4.994231 5.877029 5.631738 35 H 2.751634 4.036988 4.992446 5.047318 4.088597 36 H 7.287240 8.328141 9.609364 10.015887 9.175538 37 H 8.414730 9.246072 10.610409 11.237604 10.572878 38 H 10.136031 10.746847 12.132866 12.942178 12.449553 39 H 8.159102 8.232837 9.531644 10.651207 10.602073 40 H 5.875413 6.138794 7.491611 8.490516 8.308179 41 H 2.150327 1.082722 2.146696 3.406150 3.871472 42 H 3.913440 3.408436 2.149868 1.083722 2.163213 43 H 3.413889 3.872117 3.378944 2.162913 1.083739 44 H 2.783637 4.033247 4.974256 5.034283 4.099433 45 H 3.456982 4.458962 5.682363 6.122117 5.438565 46 H 3.334340 3.687211 4.781657 5.486402 5.253829 47 H 3.992355 4.728478 5.647955 5.967234 5.399886 48 H 2.643582 3.178235 3.931774 4.251894 3.859576 31 32 33 34 35 31 C 0.000000 32 H 6.303015 0.000000 33 H 2.933990 4.163649 0.000000 34 H 4.428273 5.073748 4.988573 0.000000 35 H 2.812514 7.115909 4.656632 3.494813 0.000000 36 H 7.812504 8.986056 8.486927 5.284598 5.181561 37 H 9.193414 8.954967 9.464591 5.764482 6.821057 38 H 11.095067 9.752041 11.125385 7.139064 8.943906 39 H 9.441415 7.564709 9.540352 5.015935 8.074161 40 H 7.099197 6.512890 7.533998 2.713798 5.615504 41 H 3.370460 5.097303 4.230427 3.175337 4.525461 42 H 3.388905 7.637657 4.666686 6.931468 6.054639 43 H 2.137249 7.745375 3.876157 6.552352 4.560086 44 H 2.854884 5.167901 2.694516 3.613262 2.530769 45 H 4.121978 4.620637 3.799553 2.500741 3.098420 46 H 4.259928 7.411445 6.206819 2.659084 3.058930 47 H 4.408551 8.598197 6.724060 3.906415 2.504623 48 H 3.058307 7.781240 5.611195 3.733945 2.473405 36 37 38 39 40 36 H 0.000000 37 H 2.227013 0.000000 38 H 4.664882 2.453210 0.000000 39 H 6.323448 4.961504 4.310418 0.000000 40 H 4.799000 4.303833 4.959935 2.469213 0.000000 41 H 8.254213 8.934884 10.233909 7.406315 5.467638 42 H 11.078179 12.319928 14.016638 11.637388 9.517965 43 H 9.670232 11.203510 13.183647 11.556113 9.222206 44 H 5.887113 7.122768 9.064367 8.185324 5.954593 45 H 4.843374 5.667716 7.422635 6.516677 4.407417 46 H 5.836824 6.847258 8.436097 6.440127 4.127930 47 H 5.411987 6.906277 8.821732 7.616340 5.259272 48 H 6.718761 8.088089 9.909608 8.130780 5.755758 41 42 43 44 45 41 H 0.000000 42 H 4.290980 0.000000 43 H 4.954803 2.519883 0.000000 44 H 4.515809 6.033149 4.574079 0.000000 45 H 4.525541 7.177864 6.099101 1.769234 0.000000 46 H 3.529572 6.447664 6.087681 4.746446 4.402319 47 H 4.904905 6.886161 5.979165 4.872603 4.865873 48 H 3.537325 5.155630 4.563660 4.408402 4.749732 46 47 48 46 H 0.000000 47 H 1.772914 0.000000 48 H 1.773309 1.768974 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): 0.2363505 0.0712027 0.0645107 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 3120.2096565685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.043120 0.000260 -0.003580 Rot= 0.999999 -0.000281 -0.000630 0.001148 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 829 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2598 2504. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28740866 A.U. after 11 cycles NFock= 11 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 -0.000330306 0.000751079 -0.000383489 2 9 -0.000752601 0.000389112 0.000466485 3 9 -0.001493354 0.000462176 0.000778993 4 8 -0.002034172 0.000190560 0.000869574 5 7 -0.000297392 -0.001541698 0.001258979 6 7 -0.000186500 -0.000950554 0.000267647 7 7 -0.001365741 -0.000481938 -0.000295500 8 7 -0.000378107 0.000494569 0.000154034 9 7 -0.000614787 0.000595893 -0.000710374 10 6 -0.001457992 0.000368198 -0.000769355 11 6 0.002117019 0.001562187 0.000175108 12 6 0.001528732 0.000062160 -0.000462499 13 6 0.000560712 -0.000039009 0.000179649 14 6 0.000635821 0.000061049 0.000265272 15 6 0.000084735 -0.000195943 0.000238603 16 6 0.000312668 -0.000315278 -0.000374756 17 6 0.000051190 -0.000163948 -0.000115377 18 6 0.000525148 -0.000139105 -0.000206185 19 6 0.001107143 -0.001157771 0.001412866 20 6 0.000404484 -0.000099306 0.000148297 21 6 0.000686131 -0.000233021 -0.000846554 22 6 0.000469455 0.000085724 -0.001036066 23 6 0.000048672 0.000163743 -0.000071245 24 6 -0.001152984 0.000284035 0.000708954 25 6 -0.000643647 0.000207725 0.000163261 26 6 0.000071535 -0.000049292 -0.000590747 27 6 -0.000136076 -0.000136917 0.000210236 28 6 0.001549441 -0.000379453 -0.000944301 29 6 0.000052593 -0.000126339 -0.000016330 30 6 0.000078083 -0.000128232 0.000207739 31 6 0.000736601 0.000148129 -0.000318052 32 1 -0.000114760 -0.000023503 -0.000054743 33 1 -0.000028957 0.000047304 -0.000414705 34 1 0.000836930 -0.000119881 -0.000473787 35 1 -0.000297721 0.000374157 -0.000123078 36 1 0.000075701 -0.000087091 -0.000029039 37 1 -0.000301662 0.000254292 -0.000004736 38 1 0.000331839 -0.000160027 0.000155000 39 1 0.000078827 -0.000056673 0.000289737 40 1 -0.000273951 0.000210219 -0.000151309 41 1 -0.000067386 0.000227712 0.000132228 42 1 0.000161021 -0.000061334 0.000020894 43 1 -0.000198001 0.000047845 0.000070133 44 1 -0.000443897 0.000309442 -0.000564152 45 1 0.000019399 -0.000401711 0.000637490 46 1 0.000101961 0.000155462 -0.000045085 47 1 -0.000152365 -0.000317746 0.000052517 48 1 0.000096519 -0.000087000 0.000137766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117019 RMS 0.000591985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002271993 RMS 0.000416423 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-04 DEPred=-3.72D-04 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 4.2426D-01 7.1194D-01 Trust test= 8.20D-01 RLast= 2.37D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00221 0.00385 0.00464 0.00635 0.00776 Eigenvalues --- 0.01084 0.01229 0.01312 0.01451 0.01522 Eigenvalues --- 0.01681 0.01709 0.01774 0.01804 0.01832 Eigenvalues --- 0.01978 0.02049 0.02053 0.02124 0.02132 Eigenvalues --- 0.02155 0.02170 0.02173 0.02175 0.02195 Eigenvalues --- 0.02208 0.02210 0.02218 0.02230 0.02235 Eigenvalues --- 0.02244 0.02255 0.02260 0.02317 0.02342 Eigenvalues --- 0.02435 0.02482 0.02516 0.04226 0.04470 Eigenvalues --- 0.04929 0.05317 0.05395 0.05612 0.05619 Eigenvalues --- 0.05898 0.06718 0.07320 0.09567 0.12506 Eigenvalues --- 0.15678 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16055 0.16240 0.16450 Eigenvalues --- 0.17565 0.18772 0.19530 0.21846 0.22022 Eigenvalues --- 0.22365 0.22807 0.23216 0.23519 0.23725 Eigenvalues --- 0.23754 0.24327 0.24609 0.24927 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25174 Eigenvalues --- 0.26537 0.27312 0.28038 0.29261 0.29555 Eigenvalues --- 0.30088 0.31706 0.33660 0.34256 0.34436 Eigenvalues --- 0.34486 0.34521 0.34590 0.34783 0.35265 Eigenvalues --- 0.35336 0.35398 0.35421 0.35493 0.35525 Eigenvalues --- 0.35539 0.35693 0.35811 0.35931 0.36212 Eigenvalues --- 0.36735 0.40048 0.41442 0.42006 0.42287 Eigenvalues --- 0.42978 0.43035 0.44165 0.45142 0.46097 Eigenvalues --- 0.46481 0.46662 0.46724 0.46934 0.47181 Eigenvalues --- 0.47692 0.48021 0.48483 0.48994 0.50985 Eigenvalues --- 0.52862 0.52975 0.53550 0.56224 0.58809 Eigenvalues --- 0.63055 0.64478 1.22646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.61566789D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59383 0.19932 0.25806 -0.05121 Iteration 1 RMS(Cart)= 0.03144971 RMS(Int)= 0.00009456 Iteration 2 RMS(Cart)= 0.00026225 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29450 -0.00011 0.00141 -0.00097 0.00044 3.29494 R2 3.23379 0.00059 0.00036 0.00091 0.00128 3.23507 R3 2.56633 0.00096 0.00064 0.00068 0.00132 2.56765 R4 2.55111 -0.00174 -0.00169 -0.00091 -0.00260 2.54851 R5 2.66742 -0.00094 -0.00145 -0.00055 -0.00200 2.66542 R6 1.84274 -0.00050 -0.00099 -0.00007 -0.00106 1.84168 R7 2.56982 -0.00091 0.00040 -0.00134 -0.00094 2.56888 R8 2.54693 0.00119 0.00056 0.00124 0.00180 2.54873 R9 2.73941 -0.00168 -0.00156 -0.00139 -0.00295 2.73646 R10 2.50576 0.00004 -0.00004 0.00002 -0.00003 2.50573 R11 2.56955 -0.00033 -0.00018 -0.00030 -0.00048 2.56907 R12 2.50476 -0.00227 -0.00052 -0.00220 -0.00272 2.50204 R13 2.47055 -0.00050 -0.00067 -0.00005 -0.00072 2.46983 R14 2.60744 -0.00066 -0.00030 -0.00052 -0.00083 2.60662 R15 2.21052 -0.00110 -0.00021 -0.00039 -0.00060 2.20992 R16 2.04383 -0.00013 0.00013 -0.00039 -0.00026 2.04357 R17 2.04392 0.00030 0.00021 0.00032 0.00052 2.04445 R18 2.93120 -0.00098 -0.00031 -0.00118 -0.00150 2.92970 R19 2.06235 0.00063 0.00011 0.00104 0.00116 2.06351 R20 2.06233 0.00073 0.00045 0.00059 0.00104 2.06338 R21 2.95421 -0.00109 -0.00071 -0.00083 -0.00155 2.95266 R22 2.87201 0.00011 0.00103 -0.00090 0.00013 2.87214 R23 2.88878 0.00011 -0.00004 0.00018 0.00014 2.88892 R24 2.83735 -0.00107 -0.00067 -0.00101 -0.00169 2.83567 R25 2.06601 0.00048 0.00026 0.00054 0.00081 2.06682 R26 2.06503 -0.00002 -0.00004 -0.00011 -0.00015 2.06488 R27 2.06339 0.00031 0.00003 0.00049 0.00053 2.06392 R28 2.06576 -0.00016 0.00004 -0.00020 -0.00016 2.06560 R29 2.59840 0.00024 0.00006 0.00019 0.00024 2.59864 R30 2.04180 -0.00005 0.00008 -0.00015 -0.00007 2.04174 R31 2.76559 0.00008 -0.00014 0.00031 0.00017 2.76576 R32 2.68839 0.00100 0.00030 0.00119 0.00148 2.68988 R33 2.65532 -0.00076 -0.00023 -0.00084 -0.00106 2.65425 R34 2.65432 -0.00109 -0.00014 -0.00127 -0.00141 2.65291 R35 2.61402 0.00033 -0.00016 0.00049 0.00033 2.61435 R36 2.05022 0.00034 0.00023 0.00042 0.00065 2.05087 R37 2.65570 -0.00085 -0.00004 -0.00107 -0.00110 2.65460 R38 2.04936 0.00009 0.00015 0.00006 0.00021 2.04957 R39 2.65294 -0.00063 -0.00013 -0.00073 -0.00087 2.65208 R40 2.61660 0.00041 -0.00014 0.00058 0.00044 2.61704 R41 2.04983 -0.00001 0.00015 -0.00012 0.00003 2.04986 R42 2.04916 0.00011 0.00010 0.00007 0.00017 2.04933 R43 2.63848 -0.00028 0.00013 -0.00051 -0.00038 2.63809 R44 2.63837 0.00004 -0.00001 0.00007 0.00006 2.63843 R45 2.61974 0.00004 0.00032 -0.00015 0.00017 2.61990 R46 2.04605 -0.00013 -0.00011 -0.00004 -0.00015 2.04590 R47 2.62021 -0.00013 0.00026 -0.00023 0.00003 2.62024 R48 2.62802 0.00024 -0.00014 0.00036 0.00022 2.62824 R49 2.04794 -0.00002 0.00006 -0.00007 -0.00000 2.04793 R50 2.61874 -0.00020 -0.00009 -0.00017 -0.00025 2.61848 R51 2.04797 0.00015 0.00007 0.00020 0.00027 2.04823 A1 1.56103 -0.00054 -0.00037 -0.00077 -0.00115 1.55987 A2 1.84991 0.00153 0.00185 0.00317 0.00502 1.85493 A3 1.91380 0.00035 -0.00105 0.00194 0.00089 1.91469 A4 2.10882 -0.00013 -0.00118 -0.00056 -0.00174 2.10708 A5 2.25723 -0.00022 0.00196 -0.00124 0.00072 2.25796 A6 1.77846 -0.00118 0.00169 -0.00428 -0.00259 1.77587 A7 1.78007 -0.00034 0.00170 -0.00300 -0.00130 1.77877 A8 1.95373 0.00026 -0.00019 0.00074 0.00054 1.95427 A9 2.02000 0.00106 -0.00198 0.00473 0.00275 2.02275 A10 2.11528 -0.00054 0.00115 -0.00248 -0.00133 2.11395 A11 2.14786 -0.00053 0.00083 -0.00223 -0.00140 2.14645 A12 1.93239 0.00011 -0.00036 0.00061 0.00025 1.93263 A13 2.14032 0.00011 -0.00038 0.00079 0.00042 2.14074 A14 2.21026 -0.00022 0.00078 -0.00138 -0.00060 2.20965 A15 1.95896 0.00022 -0.00195 0.00198 0.00003 1.95899 A16 1.89697 -0.00003 0.00193 -0.00088 0.00105 1.89803 A17 1.86460 0.00001 0.00003 -0.00075 -0.00072 1.86388 A18 1.93568 -0.00020 -0.00121 -0.00027 -0.00149 1.93419 A19 1.91482 -0.00022 0.00127 -0.00160 -0.00033 1.91449 A20 1.89027 0.00022 0.00005 0.00151 0.00156 1.89182 A21 1.91375 0.00026 0.00088 -0.00073 0.00016 1.91391 A22 1.93091 -0.00029 -0.00258 0.00040 -0.00219 1.92872 A23 1.86424 -0.00005 0.00131 -0.00086 0.00046 1.86470 A24 1.91031 -0.00055 -0.00070 -0.00007 -0.00078 1.90954 A25 1.91402 0.00002 -0.00107 0.00116 0.00009 1.91411 A26 1.93016 0.00063 0.00220 0.00009 0.00230 1.93245 A27 1.93883 0.00053 -0.00057 0.00048 -0.00009 1.93873 A28 1.93654 -0.00112 -0.00351 -0.00102 -0.00452 1.93202 A29 1.88036 0.00018 0.00169 -0.00002 0.00166 1.88202 A30 1.92340 0.00021 0.00063 -0.00156 -0.00092 1.92248 A31 1.89952 -0.00002 0.00151 0.00131 0.00282 1.90235 A32 1.88345 0.00023 0.00038 0.00092 0.00129 1.88475 A33 1.92706 -0.00022 -0.00099 -0.00034 -0.00133 1.92573 A34 1.93093 0.00023 0.00054 0.00090 0.00144 1.93237 A35 1.93172 0.00005 0.00019 -0.00023 -0.00004 1.93167 A36 1.89352 -0.00000 0.00038 -0.00011 0.00026 1.89378 A37 1.89254 -0.00004 -0.00029 -0.00065 -0.00094 1.89160 A38 1.88687 -0.00003 0.00019 0.00042 0.00061 1.88748 A39 1.98606 0.00040 0.00019 0.00045 0.00064 1.98671 A40 2.13361 0.00036 -0.00070 0.00102 0.00033 2.13394 A41 2.16328 -0.00075 0.00059 -0.00144 -0.00084 2.16244 A42 1.93186 0.00023 -0.00021 0.00091 0.00070 1.93256 A43 2.10170 -0.00003 0.00067 -0.00033 0.00034 2.10203 A44 2.24949 -0.00020 -0.00047 -0.00054 -0.00100 2.24849 A45 1.99205 -0.00034 0.00058 -0.00132 -0.00073 1.99132 A46 2.08964 -0.00017 -0.00061 0.00029 -0.00031 2.08933 A47 2.20144 0.00051 0.00003 0.00102 0.00105 2.20249 A48 2.11386 0.00047 0.00020 0.00087 0.00107 2.11494 A49 2.09758 -0.00011 -0.00027 0.00012 -0.00014 2.09743 A50 2.07174 -0.00036 0.00006 -0.00099 -0.00093 2.07082 A51 2.11067 0.00022 -0.00002 0.00057 0.00054 2.11121 A52 2.09815 -0.00028 -0.00031 -0.00077 -0.00108 2.09707 A53 2.07433 0.00006 0.00033 0.00020 0.00053 2.07486 A54 2.09061 0.00042 0.00023 0.00089 0.00112 2.09173 A55 2.09882 0.00019 0.00034 0.00073 0.00107 2.09988 A56 2.09375 -0.00061 -0.00057 -0.00162 -0.00219 2.09157 A57 2.09502 0.00033 0.00005 0.00075 0.00080 2.09582 A58 2.09580 0.00059 0.00042 0.00115 0.00157 2.09737 A59 2.09236 -0.00092 -0.00046 -0.00190 -0.00237 2.09000 A60 2.08996 0.00065 0.00044 0.00137 0.00181 2.09178 A61 2.09377 -0.00064 -0.00057 -0.00162 -0.00220 2.09157 A62 2.09945 -0.00002 0.00014 0.00025 0.00038 2.09983 A63 2.11102 -0.00002 -0.00024 0.00006 -0.00018 2.11084 A64 2.08277 -0.00036 -0.00046 -0.00098 -0.00144 2.08134 A65 2.08937 0.00038 0.00070 0.00091 0.00162 2.09099 A66 2.10533 -0.00026 0.00036 -0.00125 -0.00090 2.10443 A67 2.13620 0.00003 -0.00026 0.00044 0.00018 2.13638 A68 2.04124 0.00023 -0.00013 0.00073 0.00059 2.04183 A69 2.09295 -0.00001 0.00035 -0.00028 0.00007 2.09301 A70 2.09076 -0.00013 -0.00060 -0.00018 -0.00078 2.08998 A71 2.09948 0.00014 0.00024 0.00046 0.00071 2.10019 A72 2.06789 0.00027 0.00070 0.00026 0.00096 2.06884 A73 2.07561 -0.00016 -0.00003 -0.00029 -0.00033 2.07528 A74 2.13969 -0.00011 -0.00067 0.00004 -0.00063 2.13906 A75 2.06114 0.00007 0.00045 0.00004 0.00049 2.06163 A76 2.10299 -0.00021 -0.00085 -0.00033 -0.00118 2.10181 A77 2.11905 0.00014 0.00040 0.00029 0.00069 2.11974 A78 2.08132 0.00001 -0.00009 0.00010 0.00000 2.08132 A79 2.11853 0.00015 0.00043 0.00032 0.00076 2.11928 A80 2.08334 -0.00016 -0.00034 -0.00042 -0.00076 2.08258 A81 2.07947 0.00022 0.00020 0.00061 0.00081 2.08028 A82 2.05354 -0.00003 -0.00027 -0.00003 -0.00030 2.05324 A83 2.15003 -0.00018 0.00009 -0.00061 -0.00052 2.14952 A84 3.13950 0.00017 0.00042 0.00454 0.00496 3.14445 A85 3.14585 -0.00026 -0.00211 -0.00379 -0.00590 3.13995 D1 0.00466 -0.00021 -0.00207 -0.00365 -0.00571 -0.00105 D2 3.12401 0.00004 0.00477 -0.00223 0.00255 3.12657 D3 0.00095 0.00019 0.00124 0.00359 0.00483 0.00578 D4 -3.12465 0.00008 0.00148 0.00109 0.00257 -3.12209 D5 1.24562 -0.00031 -0.01626 0.00218 -0.01408 1.23155 D6 -0.86304 0.00040 -0.01431 0.00249 -0.01182 -0.87486 D7 -2.96476 -0.00017 -0.01630 0.00268 -0.01363 -2.97839 D8 0.00745 0.00008 0.00060 0.00127 0.00187 0.00932 D9 3.06928 0.00004 -0.00237 0.00280 0.00041 3.06969 D10 -0.01019 -0.00003 -0.00008 -0.00108 -0.00116 -0.01135 D11 -3.13042 -0.00017 -0.00246 -0.00198 -0.00444 -3.13486 D12 -3.06321 -0.00001 0.00345 -0.00284 0.00060 -3.06261 D13 0.09974 -0.00014 0.00107 -0.00374 -0.00268 0.09707 D14 -1.55984 0.00011 -0.00642 0.00767 0.00125 -1.55859 D15 2.57581 0.00023 -0.00494 0.00731 0.00236 2.57817 D16 0.53967 -0.00002 -0.00600 0.00638 0.00039 0.54005 D17 1.48459 0.00010 -0.01026 0.00970 -0.00056 1.48404 D18 -0.66294 0.00022 -0.00878 0.00934 0.00056 -0.66238 D19 -2.69909 -0.00003 -0.00984 0.00842 -0.00142 -2.70050 D20 -0.00262 -0.00011 -0.00096 -0.00114 -0.00210 -0.00472 D21 3.12921 0.00001 -0.00038 0.00039 0.00001 3.12922 D22 -0.00317 0.00009 0.00091 0.00054 0.00145 -0.00172 D23 -3.13480 -0.00003 0.00032 -0.00102 -0.00070 -3.13550 D24 0.00786 -0.00004 -0.00045 0.00032 -0.00013 0.00774 D25 3.12703 0.00011 0.00203 0.00130 0.00333 3.13036 D26 -0.00891 0.00017 0.00228 0.00261 0.00489 -0.00402 D27 -3.12783 -0.00010 -0.00468 0.00113 -0.00354 -3.13137 D28 0.00976 -0.00002 -0.00130 0.00023 -0.00107 0.00869 D29 3.14063 -0.00001 -0.00091 0.00003 -0.00088 3.13975 D30 1.00552 0.00019 -0.00125 -0.00756 -0.00881 0.99671 D31 3.12661 -0.00036 -0.00433 -0.00758 -0.01190 3.11470 D32 -1.03626 0.00008 -0.00273 -0.00678 -0.00950 -1.04576 D33 3.13112 0.00017 -0.00099 -0.00750 -0.00849 3.12263 D34 -1.03098 -0.00038 -0.00407 -0.00751 -0.01159 -1.04257 D35 1.08934 0.00006 -0.00247 -0.00671 -0.00919 1.08015 D36 -1.06461 0.00018 -0.00088 -0.00682 -0.00771 -1.07232 D37 1.05647 -0.00037 -0.00396 -0.00684 -0.01080 1.04567 D38 -3.10639 0.00008 -0.00236 -0.00604 -0.00840 -3.11479 D39 -1.04393 0.00026 0.01630 0.00470 0.02100 -1.02293 D40 1.10209 0.00011 0.01426 0.00231 0.01656 1.11866 D41 -3.12293 -0.00013 0.01374 0.00284 0.01657 -3.10635 D42 3.12855 0.00049 0.01729 0.00540 0.02270 -3.13194 D43 -1.00861 0.00034 0.01525 0.00301 0.01826 -0.99035 D44 1.04955 0.00009 0.01474 0.00354 0.01827 1.06783 D45 1.01799 0.00041 0.01768 0.00395 0.02163 1.03962 D46 -3.11917 0.00026 0.01564 0.00156 0.01720 -3.10198 D47 -1.06101 0.00002 0.01512 0.00208 0.01721 -1.04380 D48 -0.02784 -0.00004 -0.00198 0.01009 0.00811 -0.01973 D49 -3.13751 0.00007 -0.00078 0.01363 0.01284 -3.12467 D50 2.04478 0.00025 -0.00076 0.00936 0.00861 2.05339 D51 -1.06489 0.00036 0.00044 0.01289 0.01333 -1.05155 D52 -2.13005 -0.00001 -0.00092 0.01009 0.00917 -2.12088 D53 1.04347 0.00010 0.00028 0.01362 0.01390 1.05736 D54 1.02952 -0.00058 -0.00465 -0.00363 -0.00828 1.02124 D55 3.12591 -0.00057 -0.00448 -0.00341 -0.00788 3.11802 D56 -1.06617 -0.00042 -0.00376 -0.00245 -0.00620 -1.07237 D57 -1.12405 0.00034 -0.00023 -0.00156 -0.00180 -1.12585 D58 0.97234 0.00034 -0.00006 -0.00134 -0.00140 0.97094 D59 3.06345 0.00050 0.00066 -0.00038 0.00028 3.06373 D60 3.09699 -0.00005 -0.00198 -0.00255 -0.00453 3.09246 D61 -1.08981 -0.00005 -0.00180 -0.00233 -0.00413 -1.09394 D62 1.00130 0.00011 -0.00108 -0.00137 -0.00245 0.99885 D63 2.33309 -0.00024 0.00353 -0.00756 -0.00404 2.32905 D64 -0.83303 0.00006 0.01106 -0.00597 0.00509 -0.82794 D65 -1.79520 -0.00019 0.00083 -0.00876 -0.00792 -1.80312 D66 1.32186 0.00010 0.00837 -0.00716 0.00121 1.32307 D67 0.27681 0.00004 0.00325 -0.00751 -0.00426 0.27254 D68 -2.88932 0.00034 0.01078 -0.00592 0.00487 -2.88445 D69 -0.00613 -0.00014 -0.00027 -0.00297 -0.00324 -0.00937 D70 -3.13619 -0.00015 -0.00069 -0.00274 -0.00343 -3.13962 D71 3.11775 -0.00001 -0.00052 -0.00019 -0.00072 3.11703 D72 -0.01231 -0.00002 -0.00094 0.00003 -0.00091 -0.01322 D73 3.00652 -0.00001 -0.00300 0.00129 -0.00170 3.00482 D74 -0.13771 -0.00000 -0.00300 0.00157 -0.00143 -0.13914 D75 -0.14720 -0.00000 -0.00255 0.00105 -0.00150 -0.14870 D76 2.99176 0.00001 -0.00256 0.00133 -0.00123 2.99053 D77 3.13557 -0.00001 -0.00058 0.00013 -0.00045 3.13512 D78 -0.01476 -0.00005 -0.00110 -0.00073 -0.00182 -0.01658 D79 -0.00342 -0.00002 -0.00057 -0.00015 -0.00072 -0.00414 D80 3.12943 -0.00007 -0.00109 -0.00100 -0.00209 3.12735 D81 -3.13675 0.00001 0.00048 0.00003 0.00051 -3.13624 D82 -0.00273 0.00003 0.00065 0.00028 0.00093 -0.00180 D83 0.00227 0.00003 0.00048 0.00030 0.00078 0.00304 D84 3.13629 0.00004 0.00065 0.00055 0.00119 3.13748 D85 0.00252 -0.00001 0.00014 -0.00019 -0.00005 0.00247 D86 3.13925 -0.00001 0.00006 -0.00028 -0.00022 3.13903 D87 -3.13045 0.00004 0.00066 0.00065 0.00131 -3.12914 D88 0.00627 0.00004 0.00058 0.00056 0.00114 0.00741 D89 3.13940 0.00003 0.00046 0.00032 0.00078 3.14018 D90 -0.00042 0.00003 0.00038 0.00039 0.00077 0.00035 D91 0.00266 0.00003 0.00054 0.00040 0.00094 0.00360 D92 -3.13716 0.00003 0.00046 0.00048 0.00093 -3.13623 D93 -3.14053 -0.00002 -0.00055 -0.00017 -0.00073 -3.14126 D94 0.00378 -0.00004 -0.00060 -0.00051 -0.00111 0.00267 D95 -0.00071 -0.00002 -0.00047 -0.00025 -0.00072 -0.00143 D96 -3.13958 -0.00004 -0.00052 -0.00058 -0.00110 -3.14068 D97 -0.00024 -0.00000 0.00004 -0.00010 -0.00006 -0.00030 D98 -3.13423 -0.00002 -0.00013 -0.00034 -0.00047 -3.13470 D99 3.13863 0.00001 0.00009 0.00023 0.00031 3.13894 D100 0.00464 -0.00001 -0.00008 -0.00001 -0.00009 0.00455 D101 -3.10831 -0.00000 0.00076 0.00071 0.00147 -3.10684 D102 0.03011 -0.00004 -0.00042 0.00019 -0.00024 0.02988 D103 0.00304 -0.00011 -0.00038 -0.00264 -0.00302 0.00003 D104 3.14147 -0.00015 -0.00156 -0.00316 -0.00472 3.13675 D105 -0.01539 0.00001 -0.00293 0.00186 -0.00108 -0.01647 D106 3.10753 0.00001 -0.00116 -0.00031 -0.00147 3.10606 D107 -3.12617 0.00013 -0.00179 0.00530 0.00352 -3.12265 D108 -0.00324 0.00012 -0.00001 0.00313 0.00312 -0.00012 D109 3.13861 0.00006 0.00018 0.00129 0.00147 3.14008 D110 -0.00075 0.00003 0.00057 0.00039 0.00096 0.00021 D111 0.00020 0.00009 0.00137 0.00181 0.00319 0.00338 D112 -3.13915 0.00006 0.00176 0.00092 0.00267 -3.13648 D113 -3.14090 0.00003 0.00005 0.00064 0.00069 -3.14021 D114 0.00102 -0.00003 -0.00001 -0.00084 -0.00086 0.00016 D115 -0.00156 0.00005 -0.00034 0.00154 0.00120 -0.00035 D116 3.14036 -0.00000 -0.00040 0.00005 -0.00034 3.14001 D117 0.00142 -0.00005 -0.00006 -0.00111 -0.00117 0.00025 D118 3.13950 -0.00005 0.00060 -0.00185 -0.00125 3.13825 D119 -3.14050 0.00001 0.00000 0.00039 0.00040 -3.14010 D120 -0.00242 0.00001 0.00066 -0.00035 0.00031 -0.00210 D121 3.12420 -0.00005 0.00199 -0.00340 -0.00141 3.12279 D122 0.00101 -0.00004 0.00023 -0.00126 -0.00103 -0.00002 D123 -0.01396 -0.00005 0.00134 -0.00267 -0.00133 -0.01529 D124 -3.13714 -0.00004 -0.00041 -0.00053 -0.00095 -3.13809 Item Value Threshold Converged? Maximum Force 0.002272 0.000002 NO RMS Force 0.000416 0.000001 NO Maximum Displacement 0.138896 0.000006 NO RMS Displacement 0.031498 0.000004 NO Predicted change in Energy=-8.099693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941764 8.015480 6.705615 2 9 0 -1.982301 10.838646 2.898539 3 9 0 2.350802 9.473518 -0.072798 4 8 0 1.120617 8.384199 4.427623 5 7 0 1.137812 11.192489 5.028025 6 7 0 2.234549 10.931027 5.787464 7 7 0 2.652750 12.621858 4.322142 8 7 0 -0.471207 7.347077 6.507224 9 7 0 3.680518 4.163963 12.065108 10 6 0 3.103169 11.818068 5.321778 11 6 0 1.411135 12.190479 4.162935 12 6 0 -0.053540 10.377473 5.143512 13 6 0 -0.029218 9.162808 4.180432 14 6 0 -1.322305 8.310407 4.387043 15 6 0 -1.331296 7.092231 3.463436 16 6 0 -1.447747 7.875352 5.817673 17 6 0 -2.175845 7.316706 8.067880 18 6 0 -0.860283 7.027174 7.791327 19 6 0 2.903725 4.652089 11.339906 20 6 0 0.103318 6.421705 8.711616 21 6 0 -0.206680 6.233128 10.068507 22 6 0 0.704691 5.653382 10.932937 23 6 0 1.961573 5.247550 10.454520 24 6 0 2.284904 5.433468 9.101570 25 6 0 1.363387 6.013854 8.246092 26 6 0 0.069648 9.650474 2.744323 27 6 0 1.174540 9.321313 1.957090 28 6 0 1.270635 9.807569 0.662328 29 6 0 0.301918 10.623309 0.097769 30 6 0 -0.804367 10.958989 0.870942 31 6 0 -0.899042 10.472138 2.164780 32 1 0 4.102420 11.888904 5.729120 33 1 0 0.680884 12.571256 3.461370 34 1 0 0.978937 7.954029 5.290572 35 1 0 -2.182142 8.943363 4.149861 36 1 0 -2.729432 7.147459 8.980156 37 1 0 -1.168610 6.551489 10.457292 38 1 0 0.455165 5.514959 11.979312 39 1 0 3.254717 5.119859 8.730391 40 1 0 1.611575 6.151310 7.199403 41 1 0 1.954877 8.690426 2.363508 42 1 0 0.412937 10.985199 -0.917692 43 1 0 -1.591867 11.595541 0.484369 44 1 0 -0.927422 11.004600 4.955306 45 1 0 -0.097051 10.027001 6.176713 46 1 0 -0.452801 6.469227 3.648037 47 1 0 -2.225847 6.488044 3.629534 48 1 0 -1.319796 7.402421 2.415367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835769 0.000000 3 F 8.722615 5.428462 0.000000 4 O 4.672060 4.241521 4.791008 0.000000 5 N 5.436050 3.794077 5.517663 2.871806 0.000000 6 N 6.011459 5.112362 6.039911 3.094567 1.359391 7 N 7.628778 5.166254 5.414676 4.507361 2.199182 8 N 2.567056 5.243764 7.468746 2.816783 4.423140 9 N 9.349490 12.674577 13.314964 9.093661 10.265772 10 C 7.274332 5.717811 5.929960 4.064663 2.083332 11 C 6.545501 3.865431 5.119207 3.826516 1.348730 12 C 4.044875 2.995447 5.814455 2.421627 1.448070 13 C 4.021919 2.875102 4.883749 1.410481 2.489976 14 C 2.843485 3.007196 5.893617 2.444373 3.843102 15 C 3.736003 3.844287 5.633234 2.934402 5.035528 16 C 1.743607 4.193829 7.188932 2.964398 4.279259 17 C 1.711923 6.258083 9.561015 5.025701 5.936559 18 C 2.547171 6.302826 8.839690 4.132794 5.383128 19 C 8.182835 11.550039 12.401681 8.055295 9.259326 20 C 3.979533 7.592828 9.567166 4.820672 6.115504 21 C 4.686844 8.704715 10.949288 6.181295 7.197873 22 C 6.061880 9.932695 11.765598 7.067494 8.107853 23 C 6.764499 10.193496 11.350539 6.846114 8.091214 24 C 6.302812 9.268364 10.024737 5.648731 7.146741 25 C 4.991382 7.941572 9.063563 4.500909 6.101237 26 C 5.237713 2.376137 3.629208 2.354036 2.955348 27 C 6.418540 3.626882 2.351000 2.642844 3.596289 28 C 7.581373 4.079872 1.348614 4.028142 4.582025 29 C 7.809346 3.620544 2.355640 4.942825 5.032904 30 C 6.875764 2.348013 3.612805 4.794276 4.594336 31 C 5.552213 1.358742 4.070072 3.682250 3.586900 32 H 8.097993 6.792574 6.524148 4.782050 3.124969 33 H 6.663618 3.226649 4.987479 4.319543 2.136397 34 H 4.168695 4.776166 5.740783 0.974577 3.252968 35 H 2.823096 2.279878 6.217675 3.361254 4.105099 36 H 2.443784 7.153260 10.638388 6.089167 6.851071 37 H 4.400276 8.727918 11.480736 6.704946 7.505691 38 H 6.753044 10.804782 12.826417 8.105762 9.001152 39 H 7.133072 9.702648 9.862431 5.807247 7.420623 40 H 4.944882 7.306470 8.029224 3.592994 5.509340 41 H 6.579251 4.516910 2.589512 2.247295 3.745339 42 H 8.842402 4.508022 2.598913 5.986518 5.993327 43 H 7.303627 2.559989 4.511991 5.763639 5.315864 44 H 4.006993 2.317456 6.194578 3.367404 2.075038 45 H 3.523967 3.867733 6.734591 2.690879 2.050057 46 H 4.234928 4.689663 5.543515 2.598176 5.171423 47 H 3.508258 4.418303 6.600456 3.928253 5.949939 48 H 4.627402 3.532706 4.894251 3.311899 5.218279 6 7 8 9 10 6 N 0.000000 7 N 2.276175 0.000000 8 N 4.547952 6.508226 0.000000 9 N 9.343061 11.512855 7.632766 0.000000 10 C 1.325974 1.359496 5.845615 10.217199 0.000000 11 C 2.214346 1.324024 5.700654 11.489970 2.084367 12 C 2.440583 3.610529 3.349247 10.022942 3.474465 13 C 3.291473 4.379276 2.984325 10.045831 4.262034 14 C 4.634656 5.864630 2.479423 10.058525 5.723831 15 C 5.731728 6.869262 3.173222 10.376983 6.741769 16 C 4.785119 6.448256 1.306975 8.894040 6.041669 17 C 6.141269 8.092621 2.311355 7.759808 7.461323 18 C 5.369685 7.461711 1.379362 6.861637 6.690314 19 C 8.408475 10.622110 6.481353 1.169441 9.359962 20 C 5.781590 8.013050 2.458808 5.398117 7.043496 21 C 6.808611 9.056099 3.740802 4.835098 8.042270 22 C 7.527940 9.800878 4.882446 3.515071 8.674166 23 C 7.359201 9.615832 5.089950 2.592860 8.415462 24 C 6.419422 8.640092 4.241306 3.513110 7.464550 25 C 5.566180 7.792661 2.857775 4.834881 6.728102 26 C 3.948079 4.241586 4.444950 11.402509 4.532549 27 C 4.287956 4.321130 5.225879 11.621111 4.612431 28 C 5.334633 4.819201 6.576537 12.949178 5.395439 29 C 6.016842 5.231246 7.239650 14.012684 6.046878 30 C 5.779964 5.160191 6.702580 13.841818 5.984714 31 C 4.811841 4.678753 5.367110 12.600870 5.272178 32 H 2.099971 2.149036 6.492435 9.999873 1.081410 33 H 3.242676 2.152149 6.156021 12.397770 3.145772 34 H 3.268942 5.052538 1.987851 8.219336 4.409551 35 H 5.112701 6.077597 3.321534 10.948268 6.129587 36 H 7.010690 8.979645 3.354820 7.713990 8.319709 37 H 7.250457 9.438868 4.089300 5.639095 8.506378 38 H 8.416589 10.675657 5.844533 3.497921 9.542739 39 H 6.593272 8.722100 4.877037 3.495050 7.517155 40 H 5.022685 7.157561 2.499391 5.648464 6.153250 41 H 4.101461 4.447407 4.986066 10.843789 4.455568 42 H 6.948405 5.928851 8.315469 15.025294 6.845584 43 H 6.573116 5.813656 7.455206 14.735668 6.744881 44 H 3.270468 3.979202 3.999257 10.889293 4.128159 45 H 2.530837 4.211190 2.726027 9.127893 3.765667 46 H 5.630866 6.924863 2.990971 9.656379 6.637502 47 H 6.655215 7.867915 3.478188 10.556771 7.724718 48 H 6.037836 6.830771 4.179289 11.340558 6.892589 11 12 13 14 15 11 C 0.000000 12 C 2.528596 0.000000 13 C 3.352867 1.550331 0.000000 14 C 4.751513 2.540624 1.562481 0.000000 15 C 5.831154 3.904885 2.548877 1.528752 0.000000 16 C 5.434307 2.942603 2.519985 1.500570 2.483801 17 C 7.201992 4.735441 4.809194 3.906985 4.686635 18 C 6.707033 4.345832 4.276700 3.667328 4.353931 19 C 10.514945 8.939839 8.955825 8.921038 9.269761 20 C 7.461879 5.329546 5.297437 4.929658 5.481889 21 C 8.543018 6.438526 6.579054 6.151320 6.754982 22 C 9.437459 7.510618 7.645326 7.349641 7.874577 23 C 9.385697 7.653992 7.658765 7.548459 7.944878 24 C 8.414914 6.751127 6.593992 6.596628 6.900503 25 C 7.404401 5.538488 5.327743 5.232528 5.594462 26 C 3.203697 2.509943 1.519869 2.536107 3.004059 27 C 3.626822 3.574484 2.533260 3.627787 3.676561 28 C 4.237009 4.707360 3.805574 4.778947 4.689276 29 C 4.495772 5.064219 4.348661 5.136681 5.144280 30 C 4.154785 4.376844 3.844457 4.432405 4.685136 31 C 3.504602 3.097851 2.556128 3.129007 3.646522 32 H 3.128402 4.460870 5.186567 6.635847 7.593857 33 H 1.081874 2.860361 3.555111 4.798382 5.836830 34 H 4.405210 2.638317 1.926119 2.497816 3.068924 35 H 4.843096 2.752265 2.164294 1.093712 2.149838 36 H 8.110608 5.684472 5.864310 4.942584 5.691399 37 H 8.835849 6.642122 6.893198 6.321815 7.016615 38 H 10.323381 8.404223 8.623454 8.283506 8.843040 39 H 8.617083 7.173058 6.916054 7.070602 7.256899 40 H 6.762536 4.985955 4.568973 4.602035 4.848018 41 H 3.972904 3.822079 2.731481 3.870275 3.816150 42 H 5.316189 6.109430 5.432079 6.189167 6.114886 43 H 4.785793 5.055468 4.692648 5.108388 5.405787 44 H 2.739163 1.091962 2.190753 2.781642 4.206592 45 H 3.318218 1.091892 2.176366 2.766019 4.183073 46 H 6.039214 4.203598 2.778173 2.166128 1.092687 47 H 6.784535 4.705178 3.504715 2.170533 1.092177 48 H 5.782515 4.230498 2.807135 2.170703 1.093069 16 17 18 19 20 16 C 0.000000 17 C 2.430153 0.000000 18 C 2.227067 1.375142 0.000000 19 C 7.734325 6.603664 5.692205 0.000000 20 C 3.590793 2.531800 1.463575 4.228679 0.000000 21 C 4.723001 3.009030 2.498651 3.713591 1.404569 22 C 5.977965 4.390067 3.769106 2.450298 2.426157 23 C 6.326861 5.205353 4.268786 1.423422 2.805258 24 C 5.538904 4.951099 3.761494 2.450233 2.426519 25 C 4.155101 3.775625 2.485626 3.714664 1.403862 26 C 3.859925 6.231289 5.763568 10.339240 6.784885 27 C 4.885826 7.251571 6.591047 10.622098 7.428247 28 C 6.140085 8.539603 7.943175 11.968985 8.810093 29 C 6.582545 8.977505 8.571682 12.992710 9.585994 30 C 5.864546 8.181876 7.959524 12.772084 9.104230 31 C 4.515307 6.814218 6.597523 11.511600 7.763491 32 H 6.849876 8.111191 7.246899 9.235219 7.401240 33 H 5.668752 7.549247 7.201428 11.389713 8.106518 34 H 2.484516 4.251149 3.239686 7.155561 3.849450 35 H 2.112245 4.242278 4.321963 9.796827 5.691370 36 H 3.489104 1.080440 2.218446 6.597556 2.936547 37 H 4.832867 2.703585 2.725567 4.579371 2.163800 38 H 6.867192 5.046564 4.642889 2.673730 3.409373 39 H 6.179793 5.895428 4.631730 2.674242 3.409761 40 H 3.773719 4.056717 2.688419 4.589234 2.152845 41 H 4.916650 7.175641 6.336620 9.888589 6.990982 42 H 7.648427 10.044906 9.650599 14.020022 10.660437 43 H 6.504207 8.726917 8.648515 13.647877 9.865587 44 H 3.287340 4.984700 4.885431 9.787502 6.014583 45 H 2.565713 3.904305 3.491198 8.034481 4.411806 46 H 2.770275 4.818932 4.200499 8.586798 5.094247 47 H 2.705183 4.515317 4.413156 9.441031 5.590793 48 H 3.437400 5.717610 5.408595 10.249382 6.529150 21 22 23 24 25 21 C 0.000000 22 C 1.383453 0.000000 23 C 2.412819 1.404754 0.000000 24 C 2.789698 2.428855 1.403419 0.000000 25 C 2.415448 2.789795 2.412925 1.384877 0.000000 26 C 8.086921 9.134189 9.078120 7.943871 6.720731 27 C 8.788615 9.707744 9.456283 8.209253 7.108199 28 C 10.170314 11.093374 10.823964 9.559408 8.480232 29 C 10.906328 11.927417 11.786244 10.579939 9.421728 30 C 10.357905 11.474775 11.494170 10.383555 9.140369 31 C 8.995414 10.132766 10.207803 9.145751 7.872562 32 H 8.329852 8.803749 8.427350 7.506626 6.953680 33 H 9.198582 10.182429 10.206909 9.237573 8.146097 34 H 5.214965 6.099546 5.912442 4.752103 3.556287 35 H 6.802808 8.072663 8.401080 7.536131 6.158888 36 H 2.895650 4.223603 5.271522 5.300573 4.309881 37 H 1.085272 2.131218 3.390916 3.874882 3.404330 38 H 2.145922 1.084585 2.160037 3.411156 3.874364 39 H 3.874428 3.411522 2.158969 1.084740 2.147302 40 H 3.397721 3.874228 3.396331 2.141706 1.084457 41 H 8.371240 9.177239 8.793061 7.491206 6.489891 42 H 11.985937 12.998107 12.831450 11.606532 10.468647 43 H 11.069323 12.237483 12.342117 11.280808 10.006652 44 H 7.030735 8.187270 8.469432 7.651669 6.401923 45 H 5.436134 6.510990 6.736522 5.943824 4.745583 46 H 6.429522 7.421264 7.324610 6.189414 4.964676 47 H 6.752954 7.913558 8.102700 7.169531 5.866861 48 H 7.821562 8.927860 8.946443 7.847034 6.566958 26 27 28 29 30 26 C 0.000000 27 C 1.396019 0.000000 28 C 2.408683 1.386394 0.000000 29 C 2.829242 2.431818 1.386569 0.000000 30 C 2.446563 2.788866 2.382209 1.390806 0.000000 31 C 1.396195 2.380604 2.721491 2.395348 1.385642 32 H 5.493891 5.421551 6.166307 6.910693 6.967295 33 H 3.068996 3.615063 3.977488 3.905372 3.393478 34 H 3.191883 3.608300 4.994130 5.877807 5.634100 35 H 2.747016 4.027208 4.983112 5.041054 4.088071 36 H 7.279117 8.324067 9.605362 10.008367 9.164769 37 H 8.403980 9.242062 10.606285 11.227729 10.557312 38 H 10.126012 10.744801 12.131183 12.934055 12.434620 39 H 8.155008 8.237534 9.539646 10.655007 10.599177 40 H 5.871067 6.141805 7.497855 8.493951 8.306623 41 H 2.149605 1.082644 2.147139 3.406154 3.871376 42 H 3.912760 3.407775 2.149168 1.083720 2.163729 43 H 3.413401 3.872212 3.379709 2.163589 1.083879 44 H 2.777814 4.030012 4.969306 5.025170 4.086472 45 H 3.457002 4.463200 5.685697 6.121138 5.433241 46 H 3.348131 3.693499 4.798876 5.516376 5.290918 47 H 4.006726 4.731502 5.661178 5.996947 5.442406 48 H 2.663176 3.180232 3.945657 4.286646 3.911533 31 32 33 34 35 31 C 0.000000 32 H 6.302886 0.000000 33 H 2.929779 4.161155 0.000000 34 H 4.431507 5.042987 4.975299 0.000000 35 H 2.814968 7.118005 4.672531 3.503201 0.000000 36 H 7.800844 8.928871 8.456052 5.292975 5.182330 37 H 9.176596 8.867207 9.412818 5.768368 6.821437 38 H 11.078472 9.643368 11.063345 7.138812 8.944811 39 H 9.434398 7.452933 9.482116 5.004404 8.072167 40 H 7.093673 6.425421 7.486975 2.700679 5.611378 41 H 3.370288 5.115618 4.229563 3.172135 4.513309 42 H 3.389123 7.655657 4.665143 6.931875 6.048439 43 H 2.136778 7.747154 3.870394 6.555092 4.562708 44 H 2.841014 5.165278 2.696832 3.612837 2.543966 45 H 4.115452 4.615472 3.801514 2.498041 3.103225 46 H 4.292141 7.379285 6.209254 2.636746 3.060031 47 H 4.447349 8.580473 6.744096 3.895997 2.510227 48 H 3.108535 7.778812 5.640363 3.722263 2.475199 36 37 38 39 40 36 H 0.000000 37 H 2.230085 0.000000 38 H 4.669224 2.455113 0.000000 39 H 6.323258 4.959594 4.306864 0.000000 40 H 4.796638 4.301559 4.958805 2.471382 0.000000 41 H 8.252486 8.935354 10.237012 7.414563 5.472737 42 H 11.071139 12.310538 14.009212 11.643172 9.523154 43 H 9.657012 11.183953 13.164252 11.550789 9.219186 44 H 5.858685 7.082388 9.021328 8.146885 5.919198 45 H 4.804215 5.617008 7.371134 6.468050 4.357325 46 H 5.837340 6.847270 8.434760 6.434036 4.120064 47 H 5.414571 6.909418 8.823463 7.610996 5.251968 48 H 6.719266 8.088232 9.908685 8.125010 5.748497 41 42 43 44 45 41 H 0.000000 42 H 4.290669 0.000000 43 H 4.954821 2.521415 0.000000 44 H 4.514473 6.024039 4.558506 0.000000 45 H 4.531818 7.176964 6.090777 1.771172 0.000000 46 H 3.518615 6.479922 6.130690 4.743819 4.379328 47 H 4.892009 6.918442 6.031626 4.882914 4.852227 48 H 3.519251 5.191141 4.624395 4.425036 4.746709 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772570 1.769524 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): 0.2369390 0.0715710 0.0647106 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 3122.8461318491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000643 0.000199 0.002449 Rot= 1.000000 0.000099 -0.000058 -0.000118 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 853. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 2826 2374. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 853. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2556 2523. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28748965 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005742 0.000024846 -0.000199166 2 9 -0.000472287 -0.000070676 0.000178117 3 9 -0.000635842 0.000217690 0.000340474 4 8 -0.000686702 0.000077889 0.000256799 5 7 -0.000572339 -0.001012016 0.000344432 6 7 -0.000052666 0.000184305 -0.000260667 7 7 -0.000543726 -0.000428639 0.000187636 8 7 -0.000196553 -0.000093948 -0.000119439 9 7 -0.000426548 0.000135437 -0.000211499 10 6 0.000244988 0.000179388 -0.000135560 11 6 0.000490608 0.000648625 0.000085179 12 6 0.000581137 0.000238644 -0.000051877 13 6 0.000378472 0.000005578 0.000273956 14 6 0.000399221 0.000001453 0.000039751 15 6 -0.000003377 -0.000028593 0.000059905 16 6 -0.000166943 0.000016385 0.000033389 17 6 0.000099840 0.000102029 0.000137716 18 6 0.000114152 -0.000124003 -0.000099692 19 6 0.000767789 -0.000237651 0.000337810 20 6 0.000110745 -0.000041224 0.000076349 21 6 0.000248120 -0.000095239 -0.000256818 22 6 0.000072394 0.000066602 -0.000455776 23 6 -0.000125751 -0.000025774 0.000083863 24 6 -0.000439574 0.000109716 0.000205145 25 6 -0.000137548 0.000049322 0.000080431 26 6 0.000071764 -0.000013216 -0.000167811 27 6 -0.000074382 -0.000141403 0.000011092 28 6 0.000666872 -0.000204004 -0.000460602 29 6 -0.000001555 -0.000012979 0.000016309 30 6 0.000021185 -0.000063362 0.000065526 31 6 0.000373141 0.000017696 -0.000181539 32 1 0.000043170 0.000016880 0.000015037 33 1 -0.000067584 -0.000024204 -0.000142514 34 1 0.000162711 0.000138744 -0.000163496 35 1 -0.000179030 0.000266143 -0.000170979 36 1 0.000028169 -0.000013444 0.000020931 37 1 -0.000125178 0.000094296 0.000008152 38 1 0.000100502 -0.000059953 0.000072094 39 1 0.000056780 -0.000027371 0.000085699 40 1 -0.000069116 0.000050763 -0.000032349 41 1 -0.000050067 0.000099680 0.000073418 42 1 0.000061558 -0.000029613 0.000001427 43 1 -0.000082136 0.000019085 0.000030722 44 1 -0.000033643 0.000069856 -0.000201181 45 1 0.000007845 -0.000080578 0.000175316 46 1 0.000020048 0.000095680 -0.000008634 47 1 -0.000040051 -0.000093416 0.000016621 48 1 0.000067127 -0.000005424 0.000006305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012016 RMS 0.000239835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747894 RMS 0.000140950 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= -8.10D-05 DEPred=-8.10D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 7.1352D-01 2.3832D-01 Trust test= 1.00D+00 RLast= 7.94D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00224 0.00385 0.00611 0.00630 0.00770 Eigenvalues --- 0.01068 0.01229 0.01298 0.01500 0.01582 Eigenvalues --- 0.01684 0.01732 0.01799 0.01804 0.01892 Eigenvalues --- 0.02033 0.02049 0.02062 0.02124 0.02133 Eigenvalues --- 0.02155 0.02173 0.02173 0.02175 0.02199 Eigenvalues --- 0.02201 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02257 0.02323 0.02430 Eigenvalues --- 0.02465 0.02512 0.02551 0.04256 0.04483 Eigenvalues --- 0.04971 0.05337 0.05375 0.05595 0.05620 Eigenvalues --- 0.05890 0.06877 0.07292 0.09539 0.12520 Eigenvalues --- 0.15617 0.15847 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16020 0.16069 0.16334 Eigenvalues --- 0.17367 0.18783 0.20663 0.21755 0.21986 Eigenvalues --- 0.22379 0.22822 0.23242 0.23512 0.23678 Eigenvalues --- 0.23779 0.23929 0.24576 0.24925 0.24951 Eigenvalues --- 0.24987 0.24995 0.24999 0.25000 0.25183 Eigenvalues --- 0.26529 0.27565 0.28907 0.29527 0.29760 Eigenvalues --- 0.30129 0.32325 0.33353 0.34131 0.34438 Eigenvalues --- 0.34490 0.34506 0.34578 0.34785 0.35221 Eigenvalues --- 0.35392 0.35399 0.35431 0.35483 0.35531 Eigenvalues --- 0.35644 0.35672 0.35844 0.35934 0.36379 Eigenvalues --- 0.37393 0.38421 0.41418 0.41622 0.42276 Eigenvalues --- 0.43050 0.43095 0.43980 0.45135 0.45200 Eigenvalues --- 0.46404 0.46666 0.46697 0.46931 0.47166 Eigenvalues --- 0.47644 0.48007 0.48451 0.48809 0.51137 Eigenvalues --- 0.52124 0.52948 0.53521 0.55378 0.58316 Eigenvalues --- 0.62375 0.63896 1.22110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.72681106D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68980 0.29558 0.05971 -0.01197 -0.03312 Iteration 1 RMS(Cart)= 0.02339627 RMS(Int)= 0.00009075 Iteration 2 RMS(Cart)= 0.00015958 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29494 -0.00011 -0.00028 -0.00078 -0.00106 3.29388 R2 3.23507 0.00022 -0.00057 0.00167 0.00110 3.23616 R3 2.56765 0.00045 -0.00060 0.00174 0.00114 2.56879 R4 2.54851 -0.00075 0.00122 -0.00278 -0.00155 2.54696 R5 2.66542 -0.00053 0.00097 -0.00217 -0.00120 2.66422 R6 1.84168 -0.00023 0.00052 -0.00088 -0.00035 1.84133 R7 2.56888 -0.00005 0.00042 -0.00107 -0.00065 2.56823 R8 2.54873 0.00032 -0.00085 0.00188 0.00103 2.54976 R9 2.73646 -0.00062 0.00130 -0.00356 -0.00226 2.73420 R10 2.50573 0.00009 0.00003 0.00019 0.00021 2.50594 R11 2.56907 -0.00021 0.00021 -0.00079 -0.00059 2.56849 R12 2.50204 -0.00047 0.00125 -0.00294 -0.00170 2.50035 R13 2.46983 -0.00016 0.00033 -0.00062 -0.00028 2.46954 R14 2.60662 -0.00016 0.00035 -0.00100 -0.00066 2.60596 R15 2.20992 -0.00047 0.00026 -0.00083 -0.00057 2.20935 R16 2.04357 0.00005 0.00013 -0.00014 -0.00002 2.04355 R17 2.04445 0.00013 -0.00022 0.00075 0.00053 2.04498 R18 2.92970 -0.00017 0.00051 -0.00211 -0.00160 2.92810 R19 2.06351 0.00010 -0.00051 0.00132 0.00081 2.06432 R20 2.06338 0.00019 -0.00039 0.00139 0.00099 2.06437 R21 2.95266 -0.00026 0.00046 -0.00253 -0.00207 2.95059 R22 2.87214 0.00002 -0.00001 -0.00014 -0.00015 2.87198 R23 2.88892 -0.00002 -0.00004 0.00009 0.00005 2.88897 R24 2.83567 -0.00019 0.00065 -0.00212 -0.00147 2.83420 R25 2.06682 0.00033 -0.00034 0.00158 0.00124 2.06806 R26 2.06488 -0.00004 0.00009 -0.00021 -0.00012 2.06476 R27 2.06392 0.00009 -0.00022 0.00073 0.00051 2.06442 R28 2.06560 -0.00001 0.00005 -0.00022 -0.00017 2.06543 R29 2.59864 0.00003 -0.00009 0.00033 0.00024 2.59889 R30 2.04174 0.00001 0.00003 -0.00009 -0.00006 2.04168 R31 2.76576 -0.00000 -0.00009 0.00020 0.00011 2.76587 R32 2.68988 0.00035 -0.00064 0.00207 0.00143 2.69131 R33 2.65425 -0.00028 0.00046 -0.00149 -0.00103 2.65322 R34 2.65291 -0.00031 0.00060 -0.00196 -0.00136 2.65155 R35 2.61435 0.00003 -0.00013 0.00047 0.00033 2.61468 R36 2.05087 0.00014 -0.00028 0.00089 0.00060 2.05147 R37 2.65460 -0.00024 0.00047 -0.00155 -0.00108 2.65352 R38 2.04957 0.00005 -0.00009 0.00027 0.00018 2.04975 R39 2.65208 -0.00022 0.00038 -0.00123 -0.00085 2.65122 R40 2.61704 0.00006 -0.00018 0.00061 0.00043 2.61747 R41 2.04986 0.00003 -0.00002 0.00003 0.00001 2.04987 R42 2.04933 0.00002 -0.00007 0.00018 0.00011 2.04944 R43 2.63809 -0.00007 0.00017 -0.00055 -0.00038 2.63771 R44 2.63843 -0.00005 -0.00003 -0.00003 -0.00005 2.63837 R45 2.61990 0.00007 -0.00009 0.00015 0.00006 2.61996 R46 2.04590 -0.00007 0.00005 -0.00030 -0.00025 2.04565 R47 2.62024 -0.00002 -0.00004 -0.00017 -0.00021 2.62002 R48 2.62824 0.00008 -0.00008 0.00046 0.00038 2.62862 R49 2.04793 -0.00000 -0.00000 -0.00006 -0.00006 2.04788 R50 2.61848 -0.00009 0.00011 -0.00040 -0.00029 2.61819 R51 2.04823 0.00006 -0.00012 0.00038 0.00026 2.04850 A1 1.55987 -0.00009 0.00048 -0.00128 -0.00080 1.55907 A2 1.85493 0.00018 -0.00197 0.00512 0.00315 1.85808 A3 1.91469 -0.00021 -0.00038 0.00064 0.00026 1.91495 A4 2.10708 0.00039 0.00098 0.00088 0.00185 2.10893 A5 2.25796 -0.00017 -0.00052 -0.00133 -0.00185 2.25610 A6 1.77587 0.00013 0.00117 -0.00238 -0.00120 1.77466 A7 1.77877 0.00026 0.00060 -0.00112 -0.00051 1.77825 A8 1.95427 0.00011 -0.00028 0.00072 0.00044 1.95471 A9 2.02275 -0.00018 -0.00126 0.00251 0.00125 2.02400 A10 2.11395 0.00010 0.00060 -0.00123 -0.00063 2.11333 A11 2.14645 0.00008 0.00065 -0.00127 -0.00062 2.14583 A12 1.93263 0.00001 -0.00013 0.00034 0.00022 1.93285 A13 2.14074 -0.00001 -0.00017 0.00054 0.00037 2.14111 A14 2.20965 0.00001 0.00027 -0.00081 -0.00054 2.20911 A15 1.95899 0.00009 -0.00001 0.00110 0.00109 1.96008 A16 1.89803 -0.00009 -0.00062 -0.00125 -0.00187 1.89616 A17 1.86388 0.00003 0.00051 0.00036 0.00087 1.86475 A18 1.93419 -0.00003 0.00070 -0.00131 -0.00061 1.93358 A19 1.91449 -0.00008 0.00004 -0.00124 -0.00119 1.91329 A20 1.89182 0.00008 -0.00067 0.00248 0.00182 1.89364 A21 1.91391 -0.00019 -0.00014 -0.00120 -0.00135 1.91256 A22 1.92872 0.00012 0.00081 -0.00116 -0.00035 1.92837 A23 1.86470 0.00009 -0.00002 0.00129 0.00127 1.86597 A24 1.90954 0.00006 -0.00007 -0.00083 -0.00090 1.90864 A25 1.91411 0.00026 0.00014 0.00274 0.00288 1.91698 A26 1.93245 -0.00035 -0.00072 -0.00077 -0.00149 1.93096 A27 1.93873 0.00005 0.00020 0.00001 0.00021 1.93894 A28 1.93202 0.00003 0.00149 -0.00405 -0.00256 1.92946 A29 1.88202 -0.00011 -0.00060 0.00013 -0.00047 1.88155 A30 1.92248 -0.00014 0.00044 -0.00231 -0.00187 1.92061 A31 1.90235 0.00007 -0.00101 0.00326 0.00225 1.90460 A32 1.88475 0.00011 -0.00062 0.00325 0.00263 1.88738 A33 1.92573 -0.00012 0.00058 -0.00168 -0.00110 1.92463 A34 1.93237 0.00008 -0.00065 0.00182 0.00116 1.93353 A35 1.93167 0.00001 0.00007 -0.00004 0.00003 1.93170 A36 1.89378 0.00002 -0.00015 0.00016 0.00001 1.89379 A37 1.89160 -0.00000 0.00043 -0.00128 -0.00085 1.89075 A38 1.88748 0.00001 -0.00027 0.00102 0.00074 1.88823 A39 1.98671 0.00007 -0.00022 0.00093 0.00071 1.98742 A40 2.13394 0.00033 -0.00002 0.00237 0.00235 2.13629 A41 2.16244 -0.00040 0.00020 -0.00323 -0.00303 2.15942 A42 1.93256 -0.00000 -0.00029 0.00089 0.00060 1.93316 A43 2.10203 0.00004 -0.00020 0.00004 -0.00016 2.10187 A44 2.24849 -0.00004 0.00049 -0.00094 -0.00045 2.24804 A45 1.99132 -0.00008 0.00031 -0.00125 -0.00094 1.99038 A46 2.08933 0.00001 0.00010 -0.00003 0.00006 2.08939 A47 2.20249 0.00007 -0.00041 0.00130 0.00088 2.20337 A48 2.11494 0.00007 -0.00044 0.00125 0.00081 2.11574 A49 2.09743 0.00003 0.00004 0.00007 0.00011 2.09754 A50 2.07082 -0.00010 0.00040 -0.00132 -0.00091 2.06990 A51 2.11121 0.00005 -0.00024 0.00070 0.00047 2.11168 A52 2.09707 -0.00008 0.00049 -0.00127 -0.00078 2.09629 A53 2.07486 0.00003 -0.00025 0.00055 0.00030 2.07516 A54 2.09173 0.00016 -0.00048 0.00159 0.00110 2.09283 A55 2.09988 0.00005 -0.00048 0.00128 0.00080 2.10069 A56 2.09157 -0.00021 0.00096 -0.00287 -0.00191 2.08966 A57 2.09582 0.00019 -0.00034 0.00148 0.00114 2.09696 A58 2.09737 0.00012 -0.00069 0.00176 0.00107 2.09844 A59 2.09000 -0.00031 0.00103 -0.00324 -0.00221 2.08779 A60 2.09178 0.00021 -0.00079 0.00240 0.00161 2.09339 A61 2.09157 -0.00021 0.00097 -0.00286 -0.00189 2.08968 A62 2.09983 -0.00000 -0.00018 0.00046 0.00028 2.10011 A63 2.11084 -0.00001 0.00008 -0.00014 -0.00006 2.11078 A64 2.08134 -0.00008 0.00063 -0.00163 -0.00100 2.08033 A65 2.09099 0.00010 -0.00071 0.00178 0.00107 2.09205 A66 2.10443 0.00005 0.00044 -0.00065 -0.00021 2.10422 A67 2.13638 -0.00014 -0.00011 -0.00019 -0.00030 2.13608 A68 2.04183 0.00009 -0.00028 0.00088 0.00060 2.04243 A69 2.09301 -0.00002 -0.00004 -0.00022 -0.00026 2.09275 A70 2.08998 -0.00007 0.00038 -0.00084 -0.00046 2.08951 A71 2.10019 0.00010 -0.00033 0.00105 0.00072 2.10090 A72 2.06884 0.00013 -0.00045 0.00101 0.00056 2.06940 A73 2.07528 -0.00007 0.00013 -0.00062 -0.00049 2.07479 A74 2.13906 -0.00006 0.00032 -0.00039 -0.00007 2.13899 A75 2.06163 0.00004 -0.00025 0.00037 0.00011 2.06175 A76 2.10181 -0.00009 0.00057 -0.00114 -0.00057 2.10124 A77 2.11974 0.00005 -0.00032 0.00077 0.00046 2.12020 A78 2.08132 -0.00001 0.00001 0.00000 0.00001 2.08133 A79 2.11928 0.00007 -0.00035 0.00090 0.00054 2.11983 A80 2.08258 -0.00006 0.00035 -0.00090 -0.00055 2.08203 A81 2.08028 0.00000 -0.00040 0.00069 0.00028 2.08056 A82 2.05324 0.00003 0.00016 0.00003 0.00019 2.05343 A83 2.14952 -0.00003 0.00024 -0.00064 -0.00040 2.14912 A84 3.14445 -0.00029 -0.00192 -0.01055 -0.01247 3.13199 A85 3.13995 0.00015 0.00192 0.00228 0.00420 3.14415 D1 -0.00105 0.00007 0.00189 -0.00125 0.00064 -0.00042 D2 3.12657 0.00006 -0.00078 0.00408 0.00330 3.12987 D3 0.00578 -0.00008 -0.00161 0.00027 -0.00134 0.00444 D4 -3.12209 -0.00002 -0.00098 0.00069 -0.00029 -3.12238 D5 1.23155 -0.00014 0.00821 -0.00730 0.00092 1.23246 D6 -0.87486 -0.00017 0.00787 -0.00475 0.00312 -0.87173 D7 -2.97839 0.00013 0.00829 -0.00395 0.00434 -2.97404 D8 0.00932 -0.00003 -0.00076 0.00018 -0.00058 0.00873 D9 3.06969 -0.00001 0.00002 0.00238 0.00241 3.07210 D10 -0.01135 0.00003 0.00058 0.00041 0.00098 -0.01037 D11 -3.13486 -0.00003 0.00198 -0.00403 -0.00206 -3.13692 D12 -3.06261 -0.00003 -0.00039 -0.00219 -0.00257 -3.06518 D13 0.09707 -0.00009 0.00101 -0.00663 -0.00561 0.09145 D14 -1.55859 0.00006 0.00035 0.01099 0.01133 -1.54726 D15 2.57817 0.00010 -0.00009 0.01280 0.01271 2.59088 D16 0.54005 0.00004 0.00073 0.01034 0.01107 0.55112 D17 1.48404 0.00009 0.00133 0.01380 0.01514 1.49917 D18 -0.66238 0.00013 0.00089 0.01562 0.01651 -0.64587 D19 -2.70050 0.00007 0.00171 0.01316 0.01487 -2.68563 D20 -0.00472 0.00002 0.00075 -0.00074 0.00001 -0.00471 D21 3.12922 0.00000 0.00003 0.00046 0.00049 3.12970 D22 -0.00172 -0.00001 -0.00043 0.00098 0.00056 -0.00116 D23 -3.13550 0.00001 0.00031 -0.00024 0.00007 -3.13543 D24 0.00774 -0.00001 -0.00010 -0.00080 -0.00090 0.00683 D25 3.13036 0.00005 -0.00158 0.00387 0.00230 3.13266 D26 -0.00402 -0.00005 -0.00160 0.00186 0.00026 -0.00376 D27 -3.13137 -0.00004 0.00112 -0.00362 -0.00250 -3.13387 D28 0.00869 -0.00002 0.00033 -0.00167 -0.00134 0.00735 D29 3.13975 -0.00000 0.00024 -0.00040 -0.00016 3.13958 D30 0.99671 0.00009 0.00616 0.00811 0.01426 1.01098 D31 3.11470 0.00016 0.00702 0.00540 0.01242 3.12712 D32 -1.04576 -0.00007 0.00618 0.00565 0.01183 -1.03393 D33 3.12263 0.00002 0.00585 0.00632 0.01217 3.13480 D34 -1.04257 0.00009 0.00672 0.00361 0.01033 -1.03224 D35 1.08015 -0.00014 0.00587 0.00386 0.00974 1.08989 D36 -1.07232 0.00005 0.00549 0.00778 0.01327 -1.05905 D37 1.04567 0.00011 0.00636 0.00507 0.01143 1.05710 D38 -3.11479 -0.00011 0.00552 0.00532 0.01084 -3.10395 D39 -1.02293 -0.00000 -0.00341 0.00290 -0.00050 -1.02343 D40 1.11866 -0.00013 -0.00166 -0.00288 -0.00454 1.11412 D41 -3.10635 -0.00004 -0.00192 -0.00116 -0.00308 -3.10943 D42 -3.13194 0.00012 -0.00370 0.00566 0.00196 -3.12997 D43 -0.99035 -0.00001 -0.00195 -0.00012 -0.00207 -0.99242 D44 1.06783 0.00008 -0.00221 0.00160 -0.00061 1.06721 D45 1.03962 -0.00003 -0.00337 0.00329 -0.00008 1.03954 D46 -3.10198 -0.00015 -0.00162 -0.00249 -0.00412 -3.10609 D47 -1.04380 -0.00007 -0.00189 -0.00078 -0.00266 -1.04646 D48 -0.01973 -0.00007 -0.00278 -0.01006 -0.01284 -0.03257 D49 -3.12467 -0.00015 -0.00485 -0.01125 -0.01609 -3.14077 D50 2.05339 -0.00010 -0.00288 -0.00927 -0.01215 2.04124 D51 -1.05155 -0.00018 -0.00495 -0.01046 -0.01540 -1.06696 D52 -2.12088 -0.00007 -0.00334 -0.00901 -0.01235 -2.13322 D53 1.05736 -0.00015 -0.00540 -0.01020 -0.01560 1.04176 D54 1.02124 -0.00002 0.00303 -0.00917 -0.00614 1.01510 D55 3.11802 -0.00001 0.00279 -0.00888 -0.00610 3.11193 D56 -1.07237 0.00005 0.00207 -0.00645 -0.00439 -1.07676 D57 -1.12585 0.00000 0.00068 -0.00241 -0.00172 -1.12757 D58 0.97094 0.00001 0.00044 -0.00212 -0.00168 0.96926 D59 3.06373 0.00008 -0.00028 0.00031 0.00003 3.06376 D60 3.09246 -0.00009 0.00178 -0.00696 -0.00518 3.08728 D61 -1.09394 -0.00008 0.00154 -0.00668 -0.00514 -1.09907 D62 0.99885 -0.00001 0.00082 -0.00424 -0.00342 0.99542 D63 2.32905 -0.00010 0.00178 -0.01654 -0.01476 2.31429 D64 -0.82794 -0.00011 -0.00116 -0.01063 -0.01180 -0.83974 D65 -1.80312 -0.00011 0.00337 -0.02091 -0.01754 -1.82066 D66 1.32307 -0.00013 0.00042 -0.01500 -0.01457 1.30850 D67 0.27254 -0.00005 0.00203 -0.01635 -0.01431 0.25823 D68 -2.88445 -0.00006 -0.00091 -0.01043 -0.01135 -2.89580 D69 -0.00937 0.00008 0.00110 0.00070 0.00180 -0.00757 D70 -3.13962 0.00006 0.00118 -0.00064 0.00054 -3.13908 D71 3.11703 0.00001 0.00039 0.00026 0.00065 3.11768 D72 -0.01322 -0.00001 0.00048 -0.00109 -0.00061 -0.01383 D73 3.00482 0.00000 0.00100 0.00037 0.00138 3.00619 D74 -0.13914 -0.00001 0.00092 0.00036 0.00128 -0.13786 D75 -0.14870 0.00002 0.00091 0.00178 0.00270 -0.14600 D76 2.99053 0.00001 0.00083 0.00177 0.00260 2.99313 D77 3.13512 -0.00001 0.00024 -0.00082 -0.00058 3.13453 D78 -0.01658 -0.00003 0.00085 -0.00234 -0.00150 -0.01808 D79 -0.00414 -0.00001 0.00032 -0.00081 -0.00049 -0.00463 D80 3.12735 -0.00002 0.00092 -0.00233 -0.00140 3.12594 D81 -3.13624 0.00001 -0.00025 0.00092 0.00067 -3.13557 D82 -0.00180 0.00001 -0.00043 0.00127 0.00084 -0.00096 D83 0.00304 0.00001 -0.00033 0.00091 0.00058 0.00362 D84 3.13748 0.00001 -0.00051 0.00126 0.00075 3.13823 D85 0.00247 0.00000 -0.00000 0.00000 0.00000 0.00247 D86 3.13903 0.00000 0.00010 -0.00021 -0.00011 3.13892 D87 -3.12914 0.00002 -0.00060 0.00151 0.00091 -3.12823 D88 0.00741 0.00001 -0.00050 0.00130 0.00080 0.00821 D89 3.14018 0.00000 -0.00032 0.00071 0.00039 3.14057 D90 0.00035 0.00000 -0.00031 0.00073 0.00042 0.00077 D91 0.00360 0.00001 -0.00042 0.00091 0.00049 0.00409 D92 -3.13623 0.00001 -0.00041 0.00093 0.00052 -3.13571 D93 -3.14126 -0.00000 0.00031 -0.00061 -0.00030 -3.14156 D94 0.00267 -0.00001 0.00049 -0.00115 -0.00066 0.00201 D95 -0.00143 -0.00000 0.00030 -0.00063 -0.00033 -0.00176 D96 -3.14068 -0.00001 0.00048 -0.00117 -0.00069 -3.14137 D97 -0.00030 -0.00000 0.00002 -0.00019 -0.00017 -0.00047 D98 -3.13470 -0.00000 0.00019 -0.00053 -0.00034 -3.13503 D99 3.13894 0.00000 -0.00016 0.00035 0.00019 3.13913 D100 0.00455 0.00000 0.00002 0.00001 0.00002 0.00457 D101 -3.10684 -0.00004 -0.00080 -0.00176 -0.00256 -3.10940 D102 0.02988 -0.00008 0.00009 -0.00450 -0.00440 0.02547 D103 0.00003 0.00004 0.00116 -0.00065 0.00051 0.00053 D104 3.13675 -0.00001 0.00205 -0.00339 -0.00134 3.13541 D105 -0.01647 -0.00010 0.00057 -0.00255 -0.00198 -0.01845 D106 3.10606 0.00006 0.00084 0.00276 0.00360 3.10966 D107 -3.12265 -0.00017 -0.00144 -0.00367 -0.00511 -3.12776 D108 -0.00012 -0.00002 -0.00117 0.00164 0.00047 0.00035 D109 3.14008 -0.00001 -0.00059 0.00070 0.00011 3.14018 D110 0.00021 -0.00002 -0.00039 -0.00053 -0.00092 -0.00071 D111 0.00338 0.00003 -0.00149 0.00346 0.00197 0.00535 D112 -3.13648 0.00002 -0.00129 0.00223 0.00094 -3.13554 D113 -3.14021 -0.00002 -0.00024 -0.00045 -0.00069 -3.14090 D114 0.00016 0.00001 0.00039 -0.00058 -0.00018 -0.00003 D115 -0.00035 -0.00001 -0.00044 0.00079 0.00034 -0.00001 D116 3.14001 0.00002 0.00019 0.00066 0.00085 3.14086 D117 0.00025 0.00003 0.00045 0.00017 0.00062 0.00087 D118 3.13825 0.00006 0.00050 0.00120 0.00170 3.13995 D119 -3.14010 -0.00000 -0.00019 0.00029 0.00011 -3.14000 D120 -0.00210 0.00003 -0.00014 0.00133 0.00119 -0.00092 D121 3.12279 0.00014 0.00063 0.00382 0.00445 3.12724 D122 -0.00002 -0.00001 0.00037 -0.00142 -0.00105 -0.00107 D123 -0.01529 0.00011 0.00059 0.00280 0.00339 -0.01189 D124 -3.13809 -0.00004 0.00033 -0.00243 -0.00210 -3.14020 Item Value Threshold Converged? Maximum Force 0.000748 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.088931 0.000006 NO RMS Displacement 0.023420 0.000004 NO Predicted change in Energy=-2.875650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934635 8.049507 6.718883 2 9 0 -1.993815 10.806572 2.878777 3 9 0 2.379520 9.476647 -0.049401 4 8 0 1.119426 8.388844 4.445014 5 7 0 1.128925 11.207003 5.025006 6 7 0 2.236690 10.949371 5.768978 7 7 0 2.620977 12.656900 4.312644 8 7 0 -0.474460 7.347918 6.507027 9 7 0 3.664265 4.116903 12.052480 10 6 0 3.090467 11.849006 5.299693 11 6 0 1.382294 12.215700 4.165427 12 6 0 -0.054707 10.383955 5.147726 13 6 0 -0.027325 9.167701 4.188100 14 6 0 -1.321627 8.318473 4.391866 15 6 0 -1.327915 7.096181 3.473651 16 6 0 -1.448471 7.887153 5.822688 17 6 0 -2.168148 7.344897 8.078550 18 6 0 -0.858553 7.035907 7.794195 19 6 0 2.900087 4.616357 11.322093 20 6 0 0.103513 6.419922 8.709190 21 6 0 -0.198971 6.236418 10.067907 22 6 0 0.710941 5.645999 10.926916 23 6 0 1.959222 5.223537 10.442100 24 6 0 2.274442 5.405063 9.087108 25 6 0 1.354906 5.996302 8.236577 26 6 0 0.077404 9.647795 2.749943 27 6 0 1.191774 9.325760 1.973553 28 6 0 1.291154 9.802824 0.675590 29 6 0 0.316141 10.601174 0.097450 30 6 0 -0.800136 10.928961 0.859933 31 6 0 -0.897601 10.452353 2.157209 32 1 0 4.094046 11.925847 5.695109 33 1 0 0.640690 12.594652 3.474428 34 1 0 0.973990 7.959459 5.307518 35 1 0 -2.179772 8.953073 4.149968 36 1 0 -2.717673 7.185791 8.995061 37 1 0 -1.154192 6.568260 10.462804 38 1 0 0.467551 5.511493 11.975342 39 1 0 3.238161 5.079181 8.710659 40 1 0 1.597489 6.130476 7.188088 41 1 0 1.977140 8.709177 2.391709 42 1 0 0.430088 10.955397 -0.920354 43 1 0 -1.594066 11.550793 0.462320 44 1 0 -0.933245 11.005645 4.960666 45 1 0 -0.091332 10.034425 6.182068 46 1 0 -0.447698 6.476792 3.661794 47 1 0 -2.220947 6.489776 3.641595 48 1 0 -1.315371 7.401674 2.424309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820059 0.000000 3 F 8.722765 5.428535 0.000000 4 O 4.660584 4.241554 4.792798 0.000000 5 N 5.417705 3.810269 5.505245 2.877238 0.000000 6 N 6.004509 5.125507 6.003570 3.091514 1.359048 7 N 7.608080 5.174552 5.403679 4.526420 2.199063 8 N 2.567015 5.237836 7.460793 2.806403 4.433934 9 N 9.351904 12.685518 13.297855 9.088411 10.299653 10 C 7.263067 5.726904 5.894602 4.072861 2.082130 11 C 6.520213 3.878043 5.124611 3.846049 1.349274 12 C 4.026434 3.014444 5.810231 2.419268 1.446877 13 C 4.013436 2.875293 4.883111 1.409844 2.489193 14 C 2.844142 2.988631 5.896161 2.442645 3.840531 15 C 3.744584 3.816320 5.641240 2.933258 5.034047 16 C 1.743045 4.181748 7.187589 2.956988 4.277928 17 C 1.712505 6.249098 9.554540 5.010045 5.925427 18 C 2.548292 6.298259 8.829741 4.118235 5.386699 19 C 8.186577 11.556757 12.377572 8.043422 9.285846 20 C 3.980855 7.591785 9.551790 4.805407 6.127058 21 C 4.689041 8.705824 10.931954 6.163444 7.204226 22 C 6.064207 9.935781 11.744681 7.050185 8.119853 23 C 6.767443 10.198071 11.328601 6.832970 8.113949 24 C 6.303654 9.270259 10.003231 5.637912 7.174636 25 C 4.991914 7.940948 9.045444 4.489505 6.125084 26 C 5.232532 2.376828 3.628409 2.354577 2.951735 27 C 6.416715 3.627701 2.350712 2.644081 3.585302 28 C 7.579763 4.080756 1.347792 4.029564 4.573342 29 C 7.805250 3.621308 2.354498 4.943783 5.030751 30 C 6.868380 2.348528 3.611969 4.794760 4.598524 31 C 5.543650 1.359344 4.069478 3.682461 3.591736 32 H 8.091753 6.800481 6.475922 4.787639 3.123734 33 H 6.630820 3.239235 5.016259 4.342815 2.137343 34 H 4.156611 4.776265 5.742295 0.974390 3.263489 35 H 2.825876 2.255209 6.220609 3.360076 4.097971 36 H 2.444190 7.144436 10.631637 6.072364 6.835774 37 H 4.402387 8.728443 11.465265 6.685631 7.503347 38 H 6.756237 10.809425 12.805175 8.087640 9.010184 39 H 7.133962 9.705021 9.839391 5.799883 7.455409 40 H 4.943985 7.302979 8.011846 3.585140 5.538015 41 H 6.579143 4.517166 2.590355 2.248187 3.727312 42 H 8.838750 4.508975 2.597219 5.987450 5.991576 43 H 7.293881 2.559868 4.511466 5.763923 5.324563 44 H 3.979402 2.344930 6.197823 3.365561 2.072976 45 H 3.508909 3.889394 6.726621 2.681647 2.050064 46 H 4.243121 4.663753 5.546644 2.593310 5.169041 47 H 3.523040 4.389557 6.611289 3.925561 5.948756 48 H 4.635199 3.501451 4.906829 3.314512 5.217159 6 7 8 9 10 6 N 0.000000 7 N 2.276893 0.000000 8 N 4.567879 6.525514 0.000000 9 N 9.391645 11.572600 7.636789 0.000000 10 C 1.326087 1.359184 5.867381 10.281770 0.000000 11 C 2.214714 1.323127 5.711911 11.532715 2.082998 12 C 2.440522 3.608729 3.352822 10.039040 3.472979 13 C 3.286227 4.382183 2.981436 10.049222 4.259773 14 C 4.634618 5.862794 2.476605 10.059687 5.723232 15 C 5.729050 6.871627 3.161191 10.363120 6.741355 16 C 4.791709 6.449118 1.306825 8.897480 6.047459 17 C 6.142390 8.083016 2.310470 7.760741 7.460702 18 C 5.384909 7.471539 1.379014 6.863633 6.706954 19 C 8.448920 10.670549 6.483352 1.169139 9.413648 20 C 5.806135 8.035369 2.458608 5.400040 7.072590 21 C 6.828262 9.071811 3.740480 4.832749 8.065818 22 C 7.553673 9.825963 4.882327 3.511005 8.706611 23 C 7.395961 9.657279 5.091228 2.593286 8.462914 24 C 6.461484 8.689347 4.241223 3.519146 7.518964 25 C 5.603524 7.833502 2.857409 4.840082 6.774334 26 C 3.933344 4.238692 4.439558 11.401471 4.519414 27 C 4.258311 4.313984 5.219251 11.611639 4.586394 28 C 5.305772 4.810649 6.568837 12.938121 5.367189 29 C 5.997999 5.225528 7.231280 14.006372 6.026384 30 C 5.772474 5.158585 6.694745 13.842259 5.974508 31 C 4.807878 4.678281 5.360736 12.604164 5.265979 32 H 2.099698 2.148391 6.518273 10.078714 1.081401 33 H 3.243320 2.151282 6.161853 12.433712 3.144676 34 H 3.278252 5.076248 1.977578 8.215675 4.428105 35 H 5.109945 6.065640 3.322700 10.954040 6.122394 36 H 7.008414 8.964332 3.353894 7.713301 8.314795 37 H 7.261145 9.441817 4.088774 5.635046 8.518282 38 H 8.439154 10.696309 5.844853 3.488525 9.571209 39 H 6.641955 8.783239 4.877163 3.503614 7.582020 40 H 5.064011 7.204854 2.497796 5.655824 6.204563 41 H 4.061008 4.437233 4.979880 10.828936 4.422035 42 H 6.928998 5.922784 8.306510 15.017301 6.823865 43 H 6.572444 5.815071 7.446889 14.739218 6.740472 44 H 3.271853 3.972287 3.997585 10.903472 4.125101 45 H 2.535243 4.210551 2.733076 9.142391 3.767643 46 H 5.625845 6.930664 2.975723 9.637475 6.637922 47 H 6.654643 7.869431 3.463715 10.536091 7.725396 48 H 6.032422 6.832133 4.168766 11.326437 6.888977 11 12 13 14 15 11 C 0.000000 12 C 2.526890 0.000000 13 C 3.358249 1.549485 0.000000 14 C 4.748773 2.538233 1.561386 0.000000 15 C 5.833803 3.902953 2.548169 1.528776 0.000000 16 C 5.431028 2.938056 2.516214 1.499792 2.481561 17 C 7.186299 4.721466 4.800139 3.905904 4.687531 18 C 6.709666 4.342741 4.270762 3.665413 4.346381 19 C 10.548535 8.950911 8.954235 8.919449 9.253301 20 C 7.474765 5.331287 5.292227 4.926947 5.469660 21 C 8.549356 6.436696 6.572215 6.149207 6.745214 22 C 9.451424 7.512222 7.639309 7.347129 7.862004 23 C 9.413810 7.662651 7.656064 7.546385 7.929146 24 C 8.450068 6.762621 6.592106 6.592796 6.880971 25 C 7.433433 5.547928 5.325269 5.228585 5.576085 26 C 3.209434 2.511722 1.519789 2.533831 3.001568 27 C 3.632129 3.570555 2.532865 3.630434 3.683769 28 C 4.243729 4.706278 3.805194 4.779188 4.691970 29 C 4.504644 5.068530 4.348131 5.131766 5.136792 30 C 4.164732 4.386099 3.843953 4.422800 4.669077 31 C 3.512870 3.107787 2.555823 3.118804 3.630714 32 H 3.126906 4.459731 5.183063 6.636347 7.593300 33 H 1.082155 2.858440 3.563645 4.793547 5.840256 34 H 4.425683 2.638548 1.927583 2.497432 3.067097 35 H 4.830454 2.749335 2.163457 1.094370 2.152001 36 H 8.089196 5.667595 5.854299 4.941793 5.694333 37 H 8.830872 6.634641 6.884681 6.320409 7.011215 38 H 10.333340 8.404164 8.617069 8.281871 8.832535 39 H 8.662175 7.188748 6.916136 7.066587 7.234887 40 H 6.797995 4.998491 4.567788 4.596458 4.825725 41 H 3.974370 3.811680 2.730411 3.877517 3.833503 42 H 5.325432 6.114177 5.431518 6.183976 6.106669 43 H 4.797272 5.067954 4.692040 5.095434 5.383541 44 H 2.731000 1.092392 2.189883 2.774035 4.201296 45 H 3.316078 1.092418 2.175136 2.768202 4.183054 46 H 6.044632 4.198613 2.773932 2.165304 1.092622 47 H 6.785569 4.703792 3.504558 2.171593 1.092446 48 H 5.786513 4.230872 2.808714 2.170678 1.092979 16 17 18 19 20 16 C 0.000000 17 C 2.429175 0.000000 18 C 2.226985 1.375271 0.000000 19 C 7.736377 6.607005 5.694530 0.000000 20 C 3.590727 2.532534 1.463634 4.230950 0.000000 21 C 4.723141 3.010635 2.498799 3.715070 1.404023 22 C 5.978208 4.391877 3.769495 2.451263 2.426155 23 C 6.328206 5.207852 4.270357 1.424178 2.806772 24 C 5.538709 4.951439 3.761241 2.451254 2.426045 25 C 4.154648 3.775657 2.485132 3.716483 1.403140 26 C 3.856154 6.224139 5.756949 10.332700 6.777351 27 C 4.884294 7.244576 6.582336 10.606225 7.415998 28 C 6.137423 8.532994 7.934205 11.951408 8.797344 29 C 6.577091 8.970674 8.563348 12.980271 9.575498 30 C 5.856781 8.174681 7.952565 12.767045 9.097190 31 C 4.507710 6.806824 6.591604 11.509839 7.758299 32 H 6.859068 8.116708 7.269519 9.301458 7.438027 33 H 5.660341 7.526449 7.197761 11.416826 8.112866 34 H 2.477690 4.234305 3.224086 7.145719 3.833964 35 H 2.113996 4.245011 4.324527 9.800584 5.693571 36 H 3.488085 1.080410 2.218304 6.601235 2.937238 37 H 4.832883 2.704799 2.725357 4.580992 2.163097 38 H 6.868045 5.049085 4.643746 2.673057 3.409620 39 H 6.179774 5.895864 4.631604 2.673591 3.409342 40 H 3.772016 4.055585 2.686879 4.591222 2.151627 41 H 4.917535 7.168321 6.326756 9.866852 6.975796 42 H 7.642756 10.038268 9.641907 14.005779 10.649193 43 H 6.494382 8.719294 8.641849 13.646189 9.859943 44 H 3.276207 4.964601 4.877837 9.797204 6.012916 45 H 2.565493 3.891448 3.489799 8.045117 4.414629 46 H 2.767693 4.818847 4.190244 8.564407 5.077723 47 H 2.703063 4.518915 4.404368 9.419381 5.575707 48 H 3.435461 5.718470 5.401680 10.232236 6.517423 21 22 23 24 25 21 C 0.000000 22 C 1.383629 0.000000 23 C 2.413244 1.404182 0.000000 24 C 2.787632 2.426412 1.402968 0.000000 25 C 2.413703 2.788427 2.413856 1.385104 0.000000 26 C 8.078767 9.125712 9.071085 7.936462 6.713313 27 C 8.774781 9.691983 9.441054 8.194309 7.094883 28 C 10.156542 11.077252 10.807447 9.542579 8.465353 29 C 10.896167 11.915828 11.774145 10.566384 9.408999 30 C 10.352205 11.468966 11.488423 10.375592 9.131824 31 C 8.991181 10.128978 10.204969 9.141144 7.866950 32 H 8.361875 8.846111 8.486009 7.572136 7.008669 33 H 9.198159 10.189616 10.228407 9.266149 8.168622 34 H 5.196731 6.082674 5.900838 4.743566 3.546613 35 H 6.806305 8.075888 8.404263 7.536826 6.159286 36 H 2.897614 4.225921 5.274250 5.301007 4.309998 37 H 1.085592 2.131826 3.391468 3.873125 3.402764 38 H 2.146643 1.084679 2.158432 3.408529 3.873087 39 H 3.872364 3.408800 2.157409 1.084743 2.147677 40 H 3.395858 3.872921 3.397350 2.142608 1.084517 41 H 8.353084 9.156203 8.772617 7.472210 6.473742 42 H 11.975239 12.985622 12.817872 11.591253 10.454534 43 H 11.065991 12.234680 12.339207 11.274853 9.999393 44 H 7.026279 8.186897 8.476159 7.660503 6.407866 45 H 5.434721 6.512718 6.745168 5.955430 4.755949 46 H 6.415444 7.403691 7.303182 6.163821 4.940535 47 H 6.741666 7.898342 8.082329 7.144140 5.843295 48 H 7.812091 8.915305 8.930410 7.827267 6.548886 26 27 28 29 30 26 C 0.000000 27 C 1.395818 0.000000 28 C 2.408352 1.386425 0.000000 29 C 2.828718 2.431703 1.386456 0.000000 30 C 2.446140 2.788927 2.382365 1.391007 0.000000 31 C 1.396167 2.380847 2.721715 2.395397 1.385489 32 H 5.476946 5.388285 6.128540 6.881941 6.951671 33 H 3.086443 3.638952 4.006358 3.934879 3.418493 34 H 3.193045 3.609644 4.995332 5.878455 5.634402 35 H 2.745461 4.030261 4.984045 5.036737 4.078218 36 H 7.271550 8.316539 9.598602 10.001818 9.157980 37 H 8.395749 9.229017 10.593946 11.219040 10.552546 38 H 10.117767 10.728882 12.115207 12.923316 12.430137 39 H 8.148175 8.222514 9.521868 10.640394 10.590641 40 H 5.863389 6.129096 7.482821 8.479749 8.295759 41 H 2.149030 1.082510 2.147489 3.406200 3.871310 42 H 3.912197 3.407430 2.148696 1.083689 2.164156 43 H 3.412979 3.872403 3.380144 2.164208 1.084018 44 H 2.784325 4.032439 4.975601 5.037403 4.103609 45 H 3.457953 4.456475 5.682096 6.124526 5.443136 46 H 3.341028 3.695219 4.796197 5.504410 5.272234 47 H 4.006314 4.740447 5.666421 5.991776 5.427957 48 H 2.662879 3.192345 3.951900 4.279358 3.892878 31 32 33 34 35 31 C 0.000000 32 H 6.293208 0.000000 33 H 2.948025 4.159854 0.000000 34 H 4.431910 5.061344 4.995630 0.000000 35 H 2.804085 7.112358 4.655369 3.503342 0.000000 36 H 7.793544 8.930696 8.426848 5.274933 5.185321 37 H 9.172510 8.886993 9.400872 5.748180 6.825763 38 H 11.075716 9.681772 11.066465 7.121018 8.949260 39 H 9.429911 7.530133 9.520886 5.000384 8.072232 40 H 7.086173 6.484451 7.516136 2.696382 5.609361 41 H 3.370132 5.073530 4.249152 3.173378 4.520052 42 H 3.389278 7.624350 4.695276 6.932378 6.043909 43 H 2.136417 7.738046 3.893144 6.555039 4.548620 44 H 2.857757 5.163316 2.685352 3.610693 2.534583 45 H 4.126043 4.618657 3.797622 2.491031 3.108108 46 H 4.274491 7.379296 6.216743 2.632091 3.061104 47 H 4.433584 8.581778 6.744362 3.891386 2.515546 48 H 3.090715 7.773549 5.647650 3.723600 2.476273 36 37 38 39 40 36 H 0.000000 37 H 2.231611 0.000000 38 H 4.672365 2.456538 0.000000 39 H 6.323816 4.957836 4.303641 0.000000 40 H 4.795776 4.299671 4.957590 2.472903 0.000000 41 H 8.244163 8.918034 10.215187 7.395686 5.458853 42 H 11.064980 12.301756 13.997731 11.626332 9.507340 43 H 9.650047 11.181628 13.163323 11.544144 9.208790 44 H 5.835394 7.071968 9.019624 8.160028 5.927335 45 H 4.788039 5.609695 7.370976 6.483343 4.370928 46 H 5.839452 6.838219 8.419296 6.405460 4.091146 47 H 5.421326 6.904565 8.811151 7.582021 5.223711 48 H 6.722191 8.083191 9.898173 8.102273 5.726630 41 42 43 44 45 41 H 0.000000 42 H 4.290529 0.000000 43 H 4.954880 2.522595 0.000000 44 H 4.510393 6.037184 4.579190 0.000000 45 H 4.516822 7.180840 6.105170 1.773107 0.000000 46 H 3.532208 6.467186 6.107067 4.736383 4.374418 47 H 4.910385 6.912390 6.009547 4.877622 4.853226 48 H 3.542775 5.182890 4.598071 4.423543 4.748727 46 47 48 46 H 0.000000 47 H 1.773411 0.000000 48 H 1.771901 1.770145 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): 0.2367923 0.0715050 0.0647923 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 3123.5447437323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.006832 0.006204 -0.007400 Rot= 1.000000 -0.000221 0.000083 0.000270 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2387 2217. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28749535 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000213797 -0.000109540 0.000163965 2 9 0.000199710 0.000305805 0.000110444 3 9 -0.000080752 0.000039648 0.000069938 4 8 0.000212326 0.000174976 -0.000611065 5 7 -0.000519075 -0.000287510 -0.000101141 6 7 0.000019382 0.000556091 -0.000490519 7 7 -0.000062421 -0.000286750 0.000324230 8 7 -0.000038780 -0.000316611 0.000184287 9 7 0.000372732 -0.000036413 -0.000168466 10 6 0.001050896 0.000003568 0.000305565 11 6 -0.000419040 0.000159591 -0.000179849 12 6 -0.000039777 0.000336220 -0.000045103 13 6 0.000474639 -0.000336262 0.000261354 14 6 -0.000371072 -0.000210876 0.000020062 15 6 -0.000070228 0.000011941 -0.000066935 16 6 -0.000223037 0.000093834 -0.000039027 17 6 -0.000003295 -0.000041919 0.000241982 18 6 -0.000248595 0.000165285 0.000038483 19 6 -0.000860964 0.000128712 0.000315394 20 6 -0.000143390 0.000058027 0.000000975 21 6 -0.000092676 -0.000031448 0.000313995 22 6 -0.000281283 0.000077674 0.000255280 23 6 0.000456825 -0.000035451 -0.000370699 24 6 0.000046907 0.000067193 -0.000263169 25 6 0.000371487 -0.000154439 -0.000099687 26 6 0.000002911 0.000078084 0.000091126 27 6 0.000009248 0.000132573 0.000066014 28 6 0.000266090 -0.000133907 -0.000222049 29 6 -0.000218863 0.000103078 0.000135659 30 6 0.000002165 0.000061184 -0.000064406 31 6 0.000059454 -0.000168939 -0.000108572 32 1 0.000070717 0.000015195 0.000045218 33 1 -0.000074924 -0.000126385 0.000089934 34 1 -0.000142476 0.000088899 -0.000037775 35 1 0.000154788 -0.000390757 0.000112708 36 1 -0.000034166 -0.000038918 0.000035276 37 1 0.000071534 -0.000050239 0.000031056 38 1 -0.000088541 0.000030788 0.000010004 39 1 0.000043257 0.000011760 -0.000099964 40 1 0.000064579 -0.000049201 0.000008007 41 1 0.000005927 -0.000024627 0.000034631 42 1 0.000014192 -0.000000345 -0.000014715 43 1 0.000026575 -0.000017716 0.000004439 44 1 -0.000075158 -0.000041360 -0.000122184 45 1 -0.000205139 0.000087247 -0.000100667 46 1 0.000024516 0.000029738 0.000030919 47 1 0.000083565 0.000090465 -0.000010657 48 1 -0.000024570 -0.000017963 -0.000084297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050896 RMS 0.000218950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961013 RMS 0.000190840 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= -5.70D-06 DEPred=-2.88D-05 R= 1.98D-01 Trust test= 1.98D-01 RLast= 7.51D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00376 0.00426 0.00738 0.00796 Eigenvalues --- 0.01057 0.01234 0.01305 0.01500 0.01597 Eigenvalues --- 0.01687 0.01736 0.01804 0.01845 0.02008 Eigenvalues --- 0.02046 0.02050 0.02082 0.02124 0.02133 Eigenvalues --- 0.02155 0.02169 0.02173 0.02175 0.02201 Eigenvalues --- 0.02208 0.02217 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02256 0.02260 0.02323 0.02432 Eigenvalues --- 0.02468 0.02510 0.03497 0.04287 0.04473 Eigenvalues --- 0.05002 0.05335 0.05410 0.05587 0.05628 Eigenvalues --- 0.05907 0.07109 0.07730 0.09519 0.12562 Eigenvalues --- 0.15510 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16063 0.16144 0.17140 Eigenvalues --- 0.18158 0.18827 0.20889 0.21455 0.21978 Eigenvalues --- 0.22376 0.22816 0.23275 0.23492 0.23643 Eigenvalues --- 0.23799 0.23958 0.24566 0.24921 0.24976 Eigenvalues --- 0.24994 0.24997 0.25000 0.25167 0.25397 Eigenvalues --- 0.26618 0.27671 0.29503 0.29572 0.29994 Eigenvalues --- 0.30758 0.33168 0.33988 0.34359 0.34458 Eigenvalues --- 0.34476 0.34567 0.34668 0.35123 0.35227 Eigenvalues --- 0.35393 0.35430 0.35470 0.35506 0.35537 Eigenvalues --- 0.35662 0.35688 0.35928 0.36273 0.37078 Eigenvalues --- 0.37976 0.39115 0.41439 0.41716 0.42266 Eigenvalues --- 0.43081 0.43235 0.43945 0.45151 0.46104 Eigenvalues --- 0.46596 0.46663 0.46773 0.46934 0.47165 Eigenvalues --- 0.47658 0.48017 0.48626 0.50165 0.51484 Eigenvalues --- 0.52106 0.52973 0.53609 0.55231 0.58472 Eigenvalues --- 0.63186 0.64432 1.22086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.71807793D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13920 0.70951 -0.52197 -0.11725 -0.06028 RFO-DIIS coefs: -0.14921 Iteration 1 RMS(Cart)= 0.01928177 RMS(Int)= 0.00007850 Iteration 2 RMS(Cart)= 0.00013147 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29388 0.00013 -0.00129 0.00068 -0.00061 3.29327 R2 3.23616 -0.00010 0.00034 -0.00042 -0.00008 3.23608 R3 2.56879 -0.00002 0.00014 -0.00017 -0.00003 2.56876 R4 2.54696 -0.00011 0.00028 0.00002 0.00030 2.54726 R5 2.66422 -0.00021 0.00046 -0.00027 0.00018 2.66440 R6 1.84133 -0.00005 0.00039 -0.00012 0.00027 1.84160 R7 2.56823 0.00035 -0.00068 0.00084 0.00016 2.56838 R8 2.54976 -0.00013 0.00019 -0.00047 -0.00028 2.54947 R9 2.73420 0.00009 -0.00035 0.00053 0.00018 2.73438 R10 2.50594 0.00007 0.00011 0.00004 0.00015 2.50609 R11 2.56849 0.00003 -0.00016 0.00012 -0.00005 2.56844 R12 2.50035 0.00050 -0.00067 0.00110 0.00043 2.50078 R13 2.46954 0.00020 0.00015 0.00013 0.00028 2.46982 R14 2.60596 0.00022 -0.00030 0.00043 0.00013 2.60609 R15 2.20935 0.00015 -0.00016 0.00017 0.00001 2.20936 R16 2.04355 0.00009 -0.00014 0.00027 0.00013 2.04368 R17 2.04498 -0.00005 0.00016 -0.00017 -0.00001 2.04497 R18 2.92810 0.00014 -0.00118 0.00101 -0.00017 2.92793 R19 2.06432 0.00006 0.00051 -0.00043 0.00008 2.06440 R20 2.06437 -0.00012 0.00043 -0.00044 -0.00001 2.06436 R21 2.95059 0.00096 -0.00144 0.00215 0.00072 2.95131 R22 2.87198 0.00004 -0.00038 0.00028 -0.00010 2.87188 R23 2.88897 -0.00002 0.00014 -0.00015 -0.00001 2.88895 R24 2.83420 0.00064 -0.00102 0.00150 0.00048 2.83468 R25 2.06806 -0.00037 0.00029 -0.00047 -0.00018 2.06788 R26 2.06476 0.00001 0.00002 0.00000 0.00002 2.06478 R27 2.06442 -0.00012 0.00027 -0.00033 -0.00006 2.06436 R28 2.06543 0.00008 -0.00018 0.00021 0.00003 2.06546 R29 2.59889 -0.00017 0.00023 -0.00029 -0.00007 2.59882 R30 2.04168 0.00005 -0.00009 0.00013 0.00003 2.04171 R31 2.76587 -0.00009 0.00013 -0.00020 -0.00008 2.76579 R32 2.69131 -0.00027 0.00060 -0.00070 -0.00010 2.69121 R33 2.65322 0.00024 -0.00041 0.00050 0.00009 2.65331 R34 2.65155 0.00038 -0.00073 0.00085 0.00013 2.65168 R35 2.61468 -0.00026 0.00034 -0.00044 -0.00011 2.61457 R36 2.05147 -0.00007 0.00017 -0.00020 -0.00003 2.05144 R37 2.65352 0.00030 -0.00061 0.00070 0.00009 2.65361 R38 2.04975 0.00003 -0.00001 0.00003 0.00002 2.04976 R39 2.65122 0.00022 -0.00036 0.00045 0.00009 2.65131 R40 2.61747 -0.00025 0.00038 -0.00047 -0.00010 2.61737 R41 2.04987 0.00007 -0.00012 0.00015 0.00003 2.04990 R42 2.04944 -0.00000 0.00004 -0.00004 -0.00000 2.04944 R43 2.63771 0.00004 -0.00024 0.00022 -0.00001 2.63770 R44 2.63837 -0.00005 0.00008 -0.00013 -0.00005 2.63832 R45 2.61996 0.00011 -0.00020 0.00020 0.00001 2.61997 R46 2.04565 0.00003 -0.00009 0.00006 -0.00003 2.04562 R47 2.62002 0.00013 -0.00033 0.00027 -0.00006 2.61996 R48 2.62862 -0.00011 0.00027 -0.00024 0.00003 2.62865 R49 2.04788 0.00002 -0.00008 0.00005 -0.00002 2.04786 R50 2.61819 -0.00001 -0.00009 0.00005 -0.00004 2.61815 R51 2.04850 -0.00003 0.00009 -0.00010 -0.00001 2.04849 A1 1.55907 0.00037 -0.00055 0.00101 0.00047 1.55954 A2 1.85808 -0.00030 0.00171 -0.00245 -0.00074 1.85733 A3 1.91495 -0.00034 0.00112 -0.00153 -0.00042 1.91454 A4 2.10893 0.00044 0.00128 0.00076 0.00203 2.11096 A5 2.25610 -0.00010 -0.00217 0.00074 -0.00144 2.25466 A6 1.77466 0.00068 -0.00215 0.00307 0.00092 1.77558 A7 1.77825 0.00049 -0.00158 0.00222 0.00064 1.77890 A8 1.95471 0.00007 0.00004 0.00007 0.00011 1.95482 A9 2.02400 -0.00073 0.00233 -0.00337 -0.00104 2.02296 A10 2.11333 0.00036 -0.00128 0.00175 0.00046 2.11379 A11 2.14583 0.00037 -0.00103 0.00160 0.00057 2.14640 A12 1.93285 -0.00010 0.00029 -0.00039 -0.00009 1.93276 A13 2.14111 -0.00012 0.00053 -0.00070 -0.00018 2.14093 A14 2.20911 0.00022 -0.00081 0.00109 0.00027 2.20938 A15 1.96008 -0.00001 0.00139 -0.00073 0.00067 1.96074 A16 1.89616 -0.00000 -0.00189 0.00029 -0.00159 1.89456 A17 1.86475 0.00013 0.00073 0.00076 0.00149 1.86624 A18 1.93358 -0.00009 0.00020 -0.00048 -0.00028 1.93330 A19 1.91329 0.00001 -0.00137 0.00103 -0.00034 1.91295 A20 1.89364 -0.00003 0.00094 -0.00085 0.00009 1.89373 A21 1.91256 0.00038 -0.00132 0.00166 0.00034 1.91290 A22 1.92837 -0.00003 -0.00044 0.00145 0.00101 1.92938 A23 1.86597 -0.00025 0.00064 -0.00120 -0.00055 1.86542 A24 1.90864 -0.00007 -0.00113 0.00091 -0.00022 1.90841 A25 1.91698 -0.00044 0.00167 -0.00199 -0.00032 1.91666 A26 1.93096 0.00040 0.00061 -0.00087 -0.00025 1.93071 A27 1.93894 -0.00031 0.00078 -0.00056 0.00020 1.93914 A28 1.92946 0.00055 -0.00237 0.00402 0.00164 1.93110 A29 1.88155 -0.00003 0.00034 -0.00114 -0.00080 1.88075 A30 1.92061 -0.00003 -0.00130 0.00113 -0.00018 1.92043 A31 1.90460 0.00008 0.00129 -0.00173 -0.00044 1.90416 A32 1.88738 -0.00027 0.00140 -0.00189 -0.00048 1.88690 A33 1.92463 -0.00007 0.00016 -0.00021 -0.00005 1.92458 A34 1.93353 -0.00005 0.00021 -0.00036 -0.00015 1.93338 A35 1.93170 0.00008 0.00001 0.00022 0.00023 1.93193 A36 1.89379 0.00005 -0.00032 0.00023 -0.00009 1.89370 A37 1.89075 0.00001 -0.00025 0.00028 0.00003 1.89078 A38 1.88823 -0.00002 0.00020 -0.00015 0.00004 1.88827 A39 1.98742 -0.00040 0.00070 -0.00102 -0.00032 1.98709 A40 2.13629 -0.00019 0.00181 -0.00102 0.00078 2.13707 A41 2.15942 0.00059 -0.00246 0.00200 -0.00047 2.15895 A42 1.93316 -0.00025 0.00060 -0.00092 -0.00032 1.93285 A43 2.10187 0.00013 -0.00061 0.00052 -0.00009 2.10178 A44 2.24804 0.00013 0.00004 0.00035 0.00039 2.24843 A45 1.99038 0.00022 -0.00080 0.00086 0.00006 1.99045 A46 2.08939 -0.00006 0.00013 -0.00009 0.00004 2.08943 A47 2.20337 -0.00016 0.00067 -0.00077 -0.00010 2.20327 A48 2.11574 -0.00013 0.00052 -0.00066 -0.00013 2.11561 A49 2.09754 -0.00004 0.00002 -0.00001 0.00001 2.09755 A50 2.06990 0.00017 -0.00054 0.00066 0.00012 2.07002 A51 2.11168 -0.00007 0.00030 -0.00035 -0.00005 2.11163 A52 2.09629 0.00010 -0.00024 0.00046 0.00022 2.09652 A53 2.07516 -0.00003 -0.00006 -0.00011 -0.00017 2.07499 A54 2.09283 -0.00014 0.00044 -0.00054 -0.00010 2.09272 A55 2.10069 -0.00003 0.00026 -0.00038 -0.00012 2.10057 A56 2.08966 0.00016 -0.00070 0.00092 0.00022 2.08988 A57 2.09696 -0.00031 0.00044 -0.00068 -0.00023 2.09673 A58 2.09844 0.00005 0.00049 -0.00045 0.00004 2.09848 A59 2.08779 0.00026 -0.00093 0.00113 0.00019 2.08798 A60 2.09339 -0.00014 0.00064 -0.00075 -0.00011 2.09328 A61 2.08968 0.00016 -0.00069 0.00091 0.00021 2.08990 A62 2.10011 -0.00002 0.00005 -0.00016 -0.00010 2.10001 A63 2.11078 -0.00008 0.00010 -0.00015 -0.00005 2.11072 A64 2.08033 0.00012 -0.00038 0.00064 0.00026 2.08059 A65 2.09205 -0.00004 0.00029 -0.00049 -0.00021 2.09185 A66 2.10422 -0.00003 -0.00050 0.00054 0.00003 2.10425 A67 2.13608 0.00008 0.00021 -0.00022 -0.00002 2.13606 A68 2.04243 -0.00005 0.00026 -0.00029 -0.00003 2.04240 A69 2.09275 0.00004 -0.00026 0.00018 -0.00007 2.09268 A70 2.08951 -0.00005 0.00020 -0.00016 0.00004 2.08955 A71 2.10090 0.00001 0.00006 -0.00002 0.00004 2.10094 A72 2.06940 0.00004 -0.00017 0.00007 -0.00010 2.06929 A73 2.07479 0.00006 -0.00022 0.00019 -0.00003 2.07476 A74 2.13899 -0.00010 0.00040 -0.00026 0.00013 2.13913 A75 2.06175 0.00005 -0.00027 0.00017 -0.00010 2.06165 A76 2.10124 -0.00004 0.00026 -0.00009 0.00017 2.10141 A77 2.12020 -0.00001 0.00001 -0.00008 -0.00007 2.12013 A78 2.08133 -0.00002 0.00012 -0.00013 -0.00001 2.08132 A79 2.11983 -0.00000 -0.00003 -0.00004 -0.00007 2.11976 A80 2.08203 0.00002 -0.00009 0.00017 0.00008 2.08211 A81 2.08056 -0.00004 0.00014 -0.00033 -0.00019 2.08037 A82 2.05343 -0.00005 0.00009 -0.00001 0.00009 2.05352 A83 2.14912 0.00008 -0.00025 0.00033 0.00008 2.14920 A84 3.13199 0.00082 0.00273 0.00933 0.01206 3.14405 A85 3.14415 -0.00013 -0.00359 0.00290 -0.00069 3.14345 D1 -0.00042 0.00004 -0.00319 0.00501 0.00182 0.00140 D2 3.12987 0.00002 -0.00054 0.00084 0.00030 3.13017 D3 0.00444 -0.00002 0.00287 -0.00441 -0.00155 0.00290 D4 -3.12238 0.00001 0.00044 -0.00106 -0.00062 -3.12300 D5 1.23246 0.00021 0.01223 -0.00335 0.00888 1.24134 D6 -0.87173 0.00006 0.01477 -0.00647 0.00830 -0.86344 D7 -2.97404 -0.00025 0.01388 -0.00552 0.00837 -2.96568 D8 0.00873 -0.00004 0.00055 -0.00172 -0.00118 0.00755 D9 3.07210 -0.00004 0.00289 -0.00209 0.00084 3.07293 D10 -0.01037 0.00002 -0.00003 0.00095 0.00092 -0.00944 D11 -3.13692 0.00002 -0.00026 0.00111 0.00084 -3.13608 D12 -3.06518 -0.00001 -0.00290 0.00137 -0.00152 -3.06670 D13 0.09145 -0.00001 -0.00313 0.00152 -0.00160 0.08985 D14 -1.54726 -0.00000 0.00971 -0.00271 0.00699 -1.54027 D15 2.59088 0.00012 0.00985 -0.00182 0.00802 2.59891 D16 0.55112 0.00009 0.00931 -0.00138 0.00794 0.55906 D17 1.49917 -0.00001 0.01281 -0.00326 0.00954 1.50871 D18 -0.64587 0.00011 0.01294 -0.00237 0.01057 -0.63530 D19 -2.68563 0.00008 0.01241 -0.00193 0.01049 -2.67515 D20 -0.00471 0.00005 -0.00094 0.00206 0.00112 -0.00359 D21 3.12970 -0.00001 0.00045 -0.00028 0.00017 3.12987 D22 -0.00116 -0.00004 0.00094 -0.00155 -0.00061 -0.00177 D23 -3.13543 0.00002 -0.00048 0.00085 0.00037 -3.13506 D24 0.00683 0.00001 -0.00052 0.00030 -0.00021 0.00662 D25 3.13266 0.00001 -0.00026 0.00012 -0.00013 3.13253 D26 -0.00376 -0.00005 0.00256 -0.00412 -0.00156 -0.00531 D27 -3.13387 -0.00002 -0.00016 0.00013 -0.00003 -3.13390 D28 0.00735 0.00003 -0.00029 0.00062 0.00033 0.00768 D29 3.13958 0.00001 -0.00025 0.00048 0.00023 3.13981 D30 1.01098 -0.00007 0.01052 0.00198 0.01250 1.02347 D31 3.12712 0.00009 0.00843 0.00539 0.01381 3.14093 D32 -1.03393 0.00027 0.00953 0.00362 0.01315 -1.02078 D33 3.13480 -0.00015 0.00921 0.00150 0.01071 -3.13767 D34 -1.03224 0.00002 0.00711 0.00491 0.01203 -1.02021 D35 1.08989 0.00019 0.00822 0.00315 0.01137 1.10126 D36 -1.05905 -0.00023 0.00963 0.00081 0.01044 -1.04861 D37 1.05710 -0.00007 0.00754 0.00421 0.01175 1.06885 D38 -3.10395 0.00011 0.00864 0.00245 0.01109 -3.09286 D39 -1.02343 0.00014 0.00246 0.00026 0.00272 -1.02072 D40 1.11412 0.00027 -0.00034 0.00411 0.00377 1.11789 D41 -3.10943 0.00024 0.00022 0.00342 0.00364 -3.10580 D42 -3.12997 -0.00028 0.00510 -0.00330 0.00180 -3.12817 D43 -0.99242 -0.00014 0.00230 0.00055 0.00286 -0.98956 D44 1.06721 -0.00018 0.00287 -0.00014 0.00273 1.06994 D45 1.03954 0.00006 0.00337 -0.00085 0.00251 1.04205 D46 -3.10609 0.00020 0.00056 0.00300 0.00356 -3.10253 D47 -1.04646 0.00016 0.00113 0.00230 0.00343 -1.04303 D48 -0.03257 0.00015 0.00938 0.00081 0.01019 -0.02238 D49 -3.14077 0.00026 0.01076 0.00003 0.01079 -3.12998 D50 2.04124 0.00022 0.00909 0.00101 0.01010 2.05134 D51 -1.06696 0.00033 0.01047 0.00023 0.01070 -1.05626 D52 -2.13322 0.00011 0.00917 0.00028 0.00945 -2.12377 D53 1.04176 0.00022 0.01055 -0.00050 0.01005 1.05182 D54 1.01510 0.00022 -0.00307 0.00363 0.00056 1.01566 D55 3.11193 0.00021 -0.00324 0.00355 0.00031 3.11224 D56 -1.07676 0.00020 -0.00286 0.00327 0.00041 -1.07635 D57 -1.12757 -0.00025 0.00034 -0.00188 -0.00154 -1.12911 D58 0.96926 -0.00027 0.00017 -0.00195 -0.00178 0.96747 D59 3.06376 -0.00027 0.00055 -0.00224 -0.00169 3.06207 D60 3.08728 0.00005 -0.00137 0.00079 -0.00058 3.08670 D61 -1.09907 0.00004 -0.00154 0.00072 -0.00082 -1.09990 D62 0.99542 0.00003 -0.00116 0.00043 -0.00073 0.99470 D63 2.31429 -0.00002 -0.00611 -0.00252 -0.00864 2.30565 D64 -0.83974 -0.00005 -0.00317 -0.00712 -0.01030 -0.85004 D65 -1.82066 -0.00005 -0.00766 0.00027 -0.00739 -1.82805 D66 1.30850 -0.00008 -0.00473 -0.00433 -0.00905 1.29945 D67 0.25823 -0.00014 -0.00602 -0.00230 -0.00832 0.24991 D68 -2.89580 -0.00017 -0.00308 -0.00690 -0.00998 -2.90578 D69 -0.00757 0.00000 -0.00211 0.00316 0.00104 -0.00652 D70 -3.13908 0.00003 -0.00215 0.00330 0.00115 -3.13793 D71 3.11768 -0.00003 0.00057 -0.00055 0.00002 3.11770 D72 -0.01383 -0.00001 0.00053 -0.00041 0.00012 -0.01371 D73 3.00619 0.00000 0.00272 -0.00120 0.00152 3.00771 D74 -0.13786 -0.00001 0.00301 -0.00167 0.00134 -0.13653 D75 -0.14600 -0.00002 0.00275 -0.00134 0.00141 -0.14459 D76 2.99313 -0.00003 0.00304 -0.00182 0.00122 2.99435 D77 3.13453 -0.00001 0.00033 -0.00039 -0.00006 3.13447 D78 -0.01808 -0.00000 0.00006 0.00003 0.00009 -0.01799 D79 -0.00463 0.00000 0.00004 0.00008 0.00012 -0.00451 D80 3.12594 0.00001 -0.00023 0.00050 0.00027 3.12621 D81 -3.13557 0.00000 -0.00016 0.00022 0.00006 -3.13551 D82 -0.00096 -0.00000 -0.00000 -0.00007 -0.00008 -0.00104 D83 0.00362 -0.00001 0.00012 -0.00025 -0.00012 0.00350 D84 3.13823 -0.00001 0.00028 -0.00054 -0.00026 3.13797 D85 0.00247 -0.00000 -0.00020 0.00014 -0.00007 0.00241 D86 3.13892 0.00001 -0.00013 0.00023 0.00011 3.13902 D87 -3.12823 -0.00001 0.00006 -0.00028 -0.00022 -3.12845 D88 0.00821 0.00000 0.00013 -0.00018 -0.00004 0.00817 D89 3.14057 0.00001 0.00013 0.00004 0.00017 3.14074 D90 0.00077 0.00000 0.00022 -0.00020 0.00002 0.00078 D91 0.00409 0.00001 0.00005 -0.00005 0.00000 0.00410 D92 -3.13571 -0.00000 0.00014 -0.00029 -0.00016 -3.13586 D93 -3.14156 -0.00002 0.00003 -0.00020 -0.00018 3.14145 D94 0.00201 -0.00001 -0.00011 0.00008 -0.00003 0.00198 D95 -0.00176 -0.00001 -0.00006 0.00004 -0.00002 -0.00178 D96 -3.14137 0.00000 -0.00020 0.00032 0.00013 -3.14125 D97 -0.00047 0.00001 -0.00011 0.00019 0.00007 -0.00040 D98 -3.13503 0.00001 -0.00027 0.00048 0.00021 -3.13483 D99 3.13913 -0.00000 0.00002 -0.00010 -0.00008 3.13906 D100 0.00457 0.00000 -0.00013 0.00019 0.00006 0.00463 D101 -3.10940 0.00001 -0.00068 -0.00017 -0.00085 -3.11025 D102 0.02547 0.00005 0.00000 0.00013 0.00014 0.02561 D103 0.00053 -0.00009 -0.00198 0.00057 -0.00141 -0.00088 D104 3.13541 -0.00005 -0.00131 0.00087 -0.00043 3.13498 D105 -0.01845 0.00018 0.00219 0.00055 0.00274 -0.01571 D106 3.10966 -0.00004 0.00115 -0.00046 0.00069 3.11034 D107 -3.12776 0.00029 0.00354 -0.00022 0.00332 -3.12444 D108 0.00035 0.00006 0.00249 -0.00123 0.00127 0.00161 D109 3.14018 0.00003 0.00083 -0.00042 0.00041 3.14059 D110 -0.00071 0.00006 0.00018 0.00044 0.00062 -0.00009 D111 0.00535 -0.00002 0.00014 -0.00073 -0.00058 0.00477 D112 -3.13554 0.00001 -0.00051 0.00014 -0.00037 -3.13591 D113 -3.14090 0.00005 0.00060 0.00003 0.00063 -3.14027 D114 -0.00003 -0.00000 -0.00033 0.00041 0.00008 0.00005 D115 -0.00001 0.00002 0.00125 -0.00084 0.00041 0.00040 D116 3.14086 -0.00003 0.00032 -0.00046 -0.00014 3.14073 D117 0.00087 -0.00005 -0.00079 0.00020 -0.00059 0.00028 D118 3.13995 -0.00009 -0.00130 0.00027 -0.00103 3.13892 D119 -3.14000 -0.00000 0.00015 -0.00018 -0.00003 -3.14003 D120 -0.00092 -0.00004 -0.00037 -0.00011 -0.00048 -0.00139 D121 3.12724 -0.00021 -0.00214 -0.00015 -0.00229 3.12495 D122 -0.00107 0.00001 -0.00111 0.00085 -0.00026 -0.00133 D123 -0.01189 -0.00018 -0.00164 -0.00022 -0.00186 -0.01375 D124 -3.14020 0.00005 -0.00061 0.00078 0.00017 -3.14003 Item Value Threshold Converged? Maximum Force 0.000961 0.000002 NO RMS Force 0.000191 0.000001 NO Maximum Displacement 0.099623 0.000006 NO RMS Displacement 0.019295 0.000004 NO Predicted change in Energy=-2.827023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.926349 8.060403 6.723159 2 9 0 -1.975985 10.824351 2.890435 3 9 0 2.374188 9.459665 -0.056130 4 8 0 1.130552 8.392225 4.446683 5 7 0 1.124387 11.220882 5.013538 6 7 0 2.246728 10.973485 5.739058 7 7 0 2.587533 12.693157 4.287283 8 7 0 -0.471438 7.342068 6.511617 9 7 0 3.654505 4.087013 12.049423 10 6 0 3.082817 11.885623 5.261910 11 6 0 1.351913 12.237720 4.156562 12 6 0 -0.048730 10.384738 5.149146 13 6 0 -0.018681 9.167850 4.190551 14 6 0 -1.311610 8.316046 4.395189 15 6 0 -1.314605 7.091468 3.480023 16 6 0 -1.441735 7.887865 5.826924 17 6 0 -2.164230 7.353765 8.084174 18 6 0 -0.857138 7.034778 7.799513 19 6 0 2.884563 4.592196 11.329090 20 6 0 0.100769 6.412995 8.714887 21 6 0 -0.203238 6.232169 10.073674 22 6 0 0.702573 5.636220 10.933104 23 6 0 1.948113 5.205276 10.448561 24 6 0 2.264869 5.383963 9.093502 25 6 0 1.349413 5.980803 8.242565 26 6 0 0.084198 9.647484 2.752161 27 6 0 1.193446 9.317842 1.971655 28 6 0 1.290854 9.793713 0.673100 29 6 0 0.319263 10.598721 0.098516 30 6 0 -0.791304 10.935125 0.865598 31 6 0 -0.886932 10.459532 2.163359 32 1 0 4.091402 11.972602 5.642391 33 1 0 0.594895 12.611581 3.479656 34 1 0 0.983085 7.956800 5.305968 35 1 0 -2.170266 8.948482 4.149888 36 1 0 -2.714703 7.200212 9.001086 37 1 0 -1.156320 6.570286 10.468369 38 1 0 0.457957 5.503791 11.981518 39 1 0 3.226402 5.051438 8.717222 40 1 0 1.593152 6.112563 7.194040 41 1 0 1.975950 8.695595 2.386738 42 1 0 0.431547 10.951874 -0.919832 43 1 0 -1.581916 11.563216 0.471242 44 1 0 -0.935019 10.997627 4.969491 45 1 0 -0.072602 10.035626 6.183996 46 1 0 -0.433533 6.474107 3.670880 47 1 0 -2.206704 6.483931 3.648623 48 1 0 -1.301395 7.394135 2.429855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819997 0.000000 3 F 8.718508 5.428501 0.000000 4 O 4.663784 4.241193 4.791805 0.000000 5 N 5.414784 3.778506 5.510484 2.884903 0.000000 6 N 6.017908 5.095900 5.991003 3.094994 1.359130 7 N 7.602552 5.125361 5.419062 4.543812 2.199054 8 N 2.566582 5.244322 7.464389 2.816585 4.453773 9 N 9.352248 12.687836 13.305976 9.094330 10.334276 10 C 7.271700 5.686973 5.888037 4.084086 2.083031 11 C 6.506990 3.830874 5.148729 3.862772 1.349124 12 C 4.020042 3.001557 5.815600 2.419560 1.446973 13 C 4.011866 2.874949 4.883163 1.409941 2.489749 14 C 2.844676 2.999545 5.891283 2.443892 3.841159 15 C 3.748931 3.836594 5.632045 2.933461 5.035118 16 C 1.742723 4.187044 7.186248 2.962448 4.284341 17 C 1.712462 6.249426 9.554926 5.016505 5.932824 18 C 2.547956 6.301725 8.833611 4.127353 5.404773 19 C 8.185949 11.561816 12.392577 8.055079 9.323299 20 C 3.980499 7.595868 9.559360 4.816156 6.153337 21 C 4.688680 8.708025 10.939506 6.173156 7.228750 22 C 6.063776 9.938607 11.754841 7.060622 8.149088 23 C 6.766887 10.202834 11.341512 6.844529 8.148958 24 C 6.303221 9.276891 10.016939 5.650596 7.212242 25 C 4.991540 7.947548 9.056544 4.502396 6.159195 26 C 5.229822 2.376655 3.628475 2.354132 2.944724 27 C 6.413318 3.627536 2.350782 2.643197 3.588786 28 C 7.575776 4.080567 1.347954 4.028623 4.572081 29 C 7.801470 3.621309 2.354588 4.943012 5.019238 30 C 6.865381 2.348553 3.612050 4.794167 4.577874 31 C 5.541373 1.359327 4.069493 3.682060 3.570515 32 H 8.106922 6.760542 6.460404 4.797442 3.124695 33 H 6.605504 3.186031 5.059867 4.361770 2.137101 34 H 4.159667 4.776373 5.739849 0.974531 3.280200 35 H 2.825255 2.267786 6.213209 3.360492 4.094439 36 H 2.444110 7.142838 10.631797 6.078606 6.841413 37 H 4.402278 8.728918 11.470749 6.694022 7.522290 38 H 6.755748 10.811116 12.815064 8.097479 9.037810 39 H 7.133478 9.713023 9.855478 5.812998 7.496519 40 H 4.943854 7.311683 8.023595 3.599837 5.573980 41 H 6.575755 4.516980 2.590367 2.247245 3.741967 42 H 8.834669 4.508947 2.597408 5.986644 5.979739 43 H 7.291341 2.560021 4.511520 5.763402 5.298464 44 H 3.958286 2.331547 6.210721 3.365713 2.071939 45 H 3.512274 3.884906 6.727384 2.677050 2.051240 46 H 4.248161 4.681119 5.539627 2.593725 5.173173 47 H 3.529295 4.412179 6.600361 3.926291 5.949611 48 H 4.638625 3.526130 4.894533 3.313329 5.215730 6 7 8 9 10 6 N 0.000000 7 N 2.276197 0.000000 8 N 4.601354 6.552795 0.000000 9 N 9.445953 11.638512 7.634532 0.000000 10 C 1.326164 1.359160 5.902405 10.354490 0.000000 11 C 2.214335 1.323355 5.730472 11.577271 2.083697 12 C 2.442079 3.608531 3.360484 10.049334 3.474472 13 C 3.284855 4.385145 2.987610 10.053311 4.260679 14 C 4.640014 5.862939 2.476648 10.056555 5.727483 15 C 5.732050 6.874393 3.156627 10.351493 6.745099 16 C 4.809732 6.457269 1.306971 8.895933 6.064064 17 C 6.169156 8.093500 2.310545 7.762250 7.485613 18 C 5.421520 7.497918 1.379083 6.863379 6.744878 19 C 8.507417 10.737823 6.483255 1.169145 9.489154 20 C 5.853098 8.076392 2.458658 5.399848 7.124978 21 C 6.875413 9.111262 3.740596 4.836058 8.118668 22 C 7.605848 9.875240 4.882394 3.515695 8.768297 23 C 7.452571 9.717951 5.091134 2.593269 8.533225 24 C 6.518848 8.753751 4.241189 3.514347 7.590896 25 C 5.656818 7.888783 2.857398 4.836533 6.837828 26 C 3.918720 4.230769 4.444905 11.406358 4.505531 27 C 4.247810 4.324161 5.223675 11.618080 4.581375 28 C 5.288619 4.811494 6.573014 12.945038 5.352046 29 C 5.972544 5.203603 7.235942 14.012507 5.996164 30 C 5.742971 5.120073 6.699992 13.847013 5.936313 31 C 4.782217 4.644572 5.366429 12.608247 5.233895 32 H 2.100096 2.148753 6.558728 10.169732 1.081469 33 H 3.242963 2.151633 6.172327 12.468776 3.145346 34 H 3.299204 5.103435 1.986736 8.221066 4.454937 35 H 5.112332 6.056247 3.323303 10.952830 6.120316 36 H 7.035211 8.972518 3.354074 7.716941 8.339409 37 H 7.303100 9.471632 4.089083 5.640072 8.563311 38 H 8.490322 10.743525 5.844900 3.497111 9.631760 39 H 6.700736 8.855980 4.877059 3.495275 7.659366 40 H 5.115926 7.262386 2.497982 5.650378 6.267411 41 H 4.062039 4.468402 4.983610 10.836238 4.434867 42 H 6.901897 5.898678 8.310987 15.023826 6.790807 43 H 6.538821 5.763961 7.452340 14.743405 6.694339 44 H 3.273580 3.968451 3.994517 10.906225 4.125172 45 H 2.541031 4.211450 2.742564 9.147708 3.772188 46 H 5.630770 6.941425 2.970619 9.623422 6.646848 47 H 6.660261 7.870647 3.456049 10.520096 7.730459 48 H 6.029242 6.830333 4.165611 11.315214 6.885878 11 12 13 14 15 11 C 0.000000 12 C 2.525979 0.000000 13 C 3.362110 1.549395 0.000000 14 C 4.746664 2.538267 1.561765 0.000000 15 C 5.835404 3.903081 2.548654 1.528768 0.000000 16 C 5.432846 2.938404 2.518166 1.500046 2.481604 17 C 7.186266 4.719801 4.801519 3.906604 4.689229 18 C 6.724702 4.347436 4.275233 3.665736 4.344017 19 C 10.594726 8.963786 8.962376 8.919300 9.245930 20 C 7.501407 5.339625 5.298406 4.927089 5.465108 21 C 8.573060 6.443499 6.577494 6.149490 6.741644 22 C 9.482772 7.521107 7.645563 7.347294 7.857173 23 C 9.455156 7.674504 7.663744 7.546257 7.922347 24 C 8.495931 6.776314 6.600858 6.592606 6.873089 25 C 7.472914 5.560458 5.333645 5.228451 5.568875 26 C 3.207610 2.511324 1.519736 2.533880 3.003274 27 C 3.650290 3.574594 2.532835 3.626626 3.677260 28 C 4.255750 4.709436 3.805135 4.776009 4.687149 29 C 4.496712 5.068537 4.348143 5.131446 5.138573 30 C 4.137702 4.382137 3.843893 4.425867 4.677901 31 C 3.485289 3.102113 2.555740 3.123451 3.641478 32 H 3.127742 4.461535 5.183363 6.642172 7.597777 33 H 1.082151 2.856620 3.569472 4.787962 5.841048 34 H 4.447858 2.642748 1.927260 2.494834 3.059780 35 H 4.819220 2.749957 2.163121 1.094275 2.151598 36 H 8.085992 5.664455 5.855030 4.942473 5.696862 37 H 8.845900 6.638594 6.888582 6.321021 7.009541 38 H 10.362186 8.411997 8.622742 8.282061 8.828257 39 H 8.715273 7.204287 6.925761 7.066201 7.225699 40 H 6.841200 5.012868 4.577525 4.596362 4.817388 41 H 4.008535 3.818827 2.730443 3.871173 3.820504 42 H 5.316978 6.114312 5.431525 6.183497 6.108233 43 H 4.758560 5.061843 4.691987 5.100445 5.396365 44 H 2.725572 1.092435 2.189635 2.768125 4.197700 45 H 3.314959 1.092411 2.174802 2.773432 4.185942 46 H 6.053342 4.198379 2.774602 2.165267 1.092634 47 H 6.784383 4.703692 3.504933 2.171451 1.092413 48 H 5.786353 4.231717 2.809177 2.170844 1.092993 16 17 18 19 20 16 C 0.000000 17 C 2.429493 0.000000 18 C 2.227245 1.375235 0.000000 19 C 7.736415 6.606516 5.694247 0.000000 20 C 3.590945 2.532403 1.463594 4.230707 0.000000 21 C 4.723356 3.010245 2.498714 3.714848 1.404073 22 C 5.978381 4.391460 3.769357 2.451096 2.426115 23 C 6.328261 5.207465 4.270125 1.424127 2.806580 24 C 5.538860 4.951341 3.761187 2.451279 2.426023 25 C 4.154842 3.775685 2.485161 3.716390 1.403207 26 C 3.857317 6.224704 5.760912 10.342228 6.783531 27 C 4.883863 7.245308 6.586442 10.618531 7.423157 28 C 6.136873 8.533169 7.937970 11.964356 8.804311 29 C 6.577576 8.970407 8.566853 12.991724 9.581747 30 C 5.858635 8.174283 7.955892 12.776126 9.102569 31 C 4.510320 6.806859 6.595154 11.517831 7.763538 32 H 6.880024 8.150392 7.315964 9.394966 7.501640 33 H 5.654292 7.513919 7.202104 11.452804 8.128608 34 H 2.481108 4.241187 3.233313 7.156408 3.844807 35 H 2.113791 4.245205 4.325082 9.801503 5.694340 36 H 3.488354 1.080428 2.218488 6.600995 2.937431 37 H 4.833268 2.704460 2.725445 4.580656 2.163264 38 H 6.868163 5.048520 4.643550 2.673029 3.409562 39 H 6.179858 5.895792 4.631536 2.673875 3.409315 40 H 3.772432 4.055963 2.687191 4.591067 2.151846 41 H 4.916084 7.169545 6.331101 9.880745 6.983698 42 H 7.643040 10.037757 9.645275 14.017806 10.655451 43 H 6.497014 8.718675 8.644976 13.654209 9.864780 44 H 3.265359 4.948731 4.870242 9.801186 6.009966 45 H 2.571945 3.895890 3.497211 8.052810 4.422547 46 H 2.768341 4.821439 4.188007 8.555672 5.072595 47 H 2.702074 4.520236 4.399392 9.406872 5.567449 48 H 3.435629 5.719916 5.399975 10.225922 6.513856 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 2.413165 1.404231 0.000000 24 C 2.787785 2.426631 1.403014 0.000000 25 C 2.413892 2.788573 2.413774 1.385053 0.000000 26 C 8.084030 9.132385 9.079755 7.946416 6.722340 27 C 8.781505 9.700663 9.452019 8.206342 7.105242 28 C 10.163056 11.085960 10.818752 9.554987 8.475760 29 C 10.901539 11.923155 11.784134 10.577752 9.418699 30 C 10.356267 11.474525 11.496466 10.385277 9.140438 31 C 8.995061 10.134066 10.212211 9.149979 7.875087 32 H 8.428094 8.923314 8.572611 7.658756 7.083859 33 H 9.209505 10.208876 10.259151 9.302824 8.198891 34 H 5.206989 6.093311 5.911719 4.754774 3.558421 35 H 6.807260 8.076899 8.405112 7.537608 6.159972 36 H 2.897414 4.225700 5.274164 5.301267 4.310377 37 H 1.085574 2.131652 3.391334 3.873261 3.402997 38 H 2.146528 1.084687 2.158618 3.408801 3.873242 39 H 3.872534 3.409078 2.157596 1.084760 2.147582 40 H 3.396118 3.873065 3.397215 2.142432 1.084515 41 H 8.361000 9.166332 8.784992 7.485390 6.484856 42 H 11.980641 12.993142 12.828239 11.602998 10.464394 43 H 11.069215 12.239229 12.346311 11.283806 10.007471 44 H 7.021237 8.184807 8.478442 7.665505 6.410940 45 H 5.441778 6.519946 6.752932 5.963804 4.764601 46 H 6.411501 7.398154 7.295144 6.154235 4.931789 47 H 6.734875 7.889624 8.070726 7.131031 5.831244 48 H 7.809231 8.911307 8.924688 7.820692 6.543079 26 27 28 29 30 26 C 0.000000 27 C 1.395810 0.000000 28 C 2.408298 1.386429 0.000000 29 C 2.828770 2.431768 1.386424 0.000000 30 C 2.446148 2.788941 2.382279 1.391021 0.000000 31 C 1.396139 2.380794 2.721569 2.395382 1.385466 32 H 5.460520 5.377751 6.106102 6.844789 6.909046 33 H 3.094500 3.671655 4.037511 3.944577 3.400787 34 H 3.191918 3.607538 4.993240 5.876900 5.633449 35 H 2.743147 4.024387 4.978135 5.033354 4.078584 36 H 7.271316 8.316904 9.598233 10.000527 9.156156 37 H 8.399279 9.233884 10.598417 11.222276 10.554537 38 H 10.123780 10.737099 12.123427 12.929937 12.434778 39 H 8.159598 8.236371 9.536427 10.653915 10.602251 40 H 5.873917 6.140594 7.494326 8.490869 8.306136 41 H 2.149035 1.082496 2.147505 3.406238 3.871311 42 H 3.912240 3.407528 2.148762 1.083678 2.164118 43 H 3.412998 3.872412 3.380043 2.164175 1.084013 44 H 2.788949 4.042161 4.986271 5.045666 4.106884 45 H 3.457272 4.456670 5.682210 6.124026 5.441597 46 H 3.344012 3.690699 4.793744 5.508260 5.281883 47 H 4.007486 4.733318 5.660504 5.992934 5.437068 48 H 2.664833 3.183525 3.945114 4.281477 3.904575 31 32 33 34 35 31 C 0.000000 32 H 6.259142 0.000000 33 H 2.925708 4.160683 0.000000 34 H 4.431322 5.089350 5.015286 0.000000 35 H 2.806513 7.112057 4.638278 3.501938 0.000000 36 H 7.792202 8.965467 8.409669 5.282040 5.185265 37 H 9.174530 8.945036 9.402452 5.757591 6.826939 38 H 11.079907 9.758687 11.082468 7.131338 8.950300 39 H 9.440345 7.622685 9.566227 5.011014 8.072888 40 H 7.096105 6.556594 7.551848 2.708913 5.610045 41 H 3.370084 5.080668 4.293802 3.170726 4.512622 42 H 3.389226 7.582823 4.704977 6.930747 6.040288 43 H 2.136441 7.687321 3.858514 6.554391 4.551421 44 H 2.857663 5.164133 2.676769 3.610950 2.529146 45 H 4.124118 4.624299 3.794015 2.491370 3.117638 46 H 4.285067 7.388866 6.225980 2.622727 3.060755 47 H 4.444458 8.588758 6.739852 3.884699 2.515274 48 H 3.104748 7.769492 5.649756 3.715840 2.475771 36 37 38 39 40 36 H 0.000000 37 H 2.231207 0.000000 38 H 4.671894 2.456201 0.000000 39 H 6.324123 4.957990 4.304014 0.000000 40 H 4.796457 4.300038 4.957743 2.472565 0.000000 41 H 8.245483 8.924170 10.225054 7.410705 5.470717 42 H 11.063384 12.304908 14.004540 11.640412 9.518570 43 H 9.647655 11.182711 13.166783 11.555058 9.218822 44 H 5.817335 7.063142 9.016160 8.168235 5.933305 45 H 4.791269 5.615949 7.377688 6.491748 4.380108 46 H 5.843120 6.836485 8.414450 6.394113 4.080542 47 H 5.424019 6.900702 8.803308 7.567125 5.210259 48 H 6.724293 8.081923 9.894594 8.094453 5.719990 41 42 43 44 45 41 H 0.000000 42 H 4.290616 0.000000 43 H 4.954875 2.522471 0.000000 44 H 4.521472 6.045968 4.579587 0.000000 45 H 4.517900 7.180393 6.103041 1.773197 0.000000 46 H 3.519892 6.470966 6.120090 4.732876 4.373836 47 H 4.896775 6.913296 6.023724 4.871891 4.857679 48 H 3.526564 5.184689 4.614770 4.423702 4.751945 46 47 48 46 H 0.000000 47 H 1.773338 0.000000 48 H 1.771942 1.770155 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): 0.2371615 0.0711970 0.0647195 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 3122.6148924336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.018040 0.003172 -0.002036 Rot= 1.000000 -0.000045 -0.000174 0.000451 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2933 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2597 2474. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28752525 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 0.000032532 0.000112694 0.000203997 2 9 0.000015715 0.000156538 0.000060427 3 9 -0.000178774 0.000063839 0.000126652 4 8 -0.000158996 -0.000154096 -0.000039255 5 7 -0.000249743 -0.000169211 0.000115631 6 7 0.000000886 0.000122433 -0.000309485 7 7 -0.000155037 -0.000163698 0.000080331 8 7 0.000157010 -0.000079258 -0.000019377 9 7 0.000034931 -0.000001240 0.000183287 10 6 0.000456088 0.000015622 0.000192909 11 6 -0.000049751 0.000316062 -0.000179358 12 6 0.000009986 0.000319185 0.000116078 13 6 0.000431888 -0.000154789 0.000202399 14 6 -0.000386377 -0.000236875 -0.000052107 15 6 0.000008958 0.000028720 -0.000061033 16 6 0.000070590 -0.000086091 -0.000022623 17 6 -0.000086270 -0.000092532 0.000134470 18 6 -0.000145604 0.000198042 -0.000106076 19 6 -0.000110565 0.000045455 -0.000446052 20 6 -0.000123592 0.000050836 0.000026537 21 6 -0.000102690 -0.000004507 0.000268858 22 6 -0.000241321 0.000083761 0.000127521 23 6 0.000046315 0.000007471 0.000113012 24 6 0.000119312 0.000006318 -0.000195546 25 6 0.000306717 -0.000144702 -0.000060564 26 6 -0.000021163 0.000096166 0.000022352 27 6 -0.000056911 0.000065310 0.000004374 28 6 0.000395706 -0.000156851 -0.000266902 29 6 -0.000250563 0.000116174 0.000161636 30 6 -0.000000574 0.000051108 -0.000087896 31 6 0.000121679 -0.000238486 -0.000167619 32 1 -0.000003907 -0.000002654 0.000017367 33 1 -0.000049255 -0.000071584 0.000114797 34 1 0.000014537 0.000177214 -0.000139985 35 1 0.000071347 -0.000206943 0.000038336 36 1 -0.000028851 -0.000054079 0.000012567 37 1 0.000060794 -0.000030931 0.000007933 38 1 -0.000066944 0.000024559 0.000002780 39 1 0.000040545 0.000006034 -0.000066294 40 1 0.000037222 -0.000010165 -0.000001351 41 1 0.000012180 -0.000014155 0.000019177 42 1 0.000023519 -0.000005708 -0.000020163 43 1 0.000021534 -0.000011604 0.000010596 44 1 0.000066472 -0.000120210 -0.000014521 45 1 -0.000170037 0.000054506 -0.000061647 46 1 0.000012199 0.000011479 0.000018823 47 1 0.000074421 0.000083396 -0.000006103 48 1 -0.000006155 -0.000002549 -0.000058892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456088 RMS 0.000141547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376926 RMS 0.000090637 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.99D-05 DEPred=-2.83D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 7.1352D-01 1.7568D-01 Trust test= 1.06D+00 RLast= 5.86D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00377 0.00404 0.00739 0.00792 Eigenvalues --- 0.01050 0.01240 0.01325 0.01502 0.01628 Eigenvalues --- 0.01699 0.01736 0.01804 0.01889 0.02039 Eigenvalues --- 0.02049 0.02070 0.02124 0.02133 0.02155 Eigenvalues --- 0.02158 0.02173 0.02174 0.02201 0.02208 Eigenvalues --- 0.02215 0.02218 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02320 0.02420 0.02444 Eigenvalues --- 0.02495 0.02607 0.04018 0.04428 0.04835 Eigenvalues --- 0.05010 0.05401 0.05461 0.05606 0.05638 Eigenvalues --- 0.05906 0.07095 0.08246 0.09534 0.12575 Eigenvalues --- 0.15725 0.15978 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16062 0.16296 0.17755 Eigenvalues --- 0.18482 0.18886 0.20944 0.21667 0.22032 Eigenvalues --- 0.22382 0.22898 0.23361 0.23501 0.23723 Eigenvalues --- 0.23916 0.24449 0.24649 0.24929 0.24980 Eigenvalues --- 0.24996 0.24999 0.25114 0.25312 0.25739 Eigenvalues --- 0.26599 0.28497 0.29567 0.29679 0.30191 Eigenvalues --- 0.30637 0.32919 0.33853 0.34425 0.34459 Eigenvalues --- 0.34519 0.34591 0.34646 0.35137 0.35316 Eigenvalues --- 0.35392 0.35435 0.35456 0.35520 0.35564 Eigenvalues --- 0.35681 0.35792 0.35935 0.36192 0.36699 Eigenvalues --- 0.38506 0.39057 0.41441 0.41949 0.42274 Eigenvalues --- 0.43137 0.43173 0.44348 0.45152 0.46372 Eigenvalues --- 0.46606 0.46668 0.46849 0.46936 0.47214 Eigenvalues --- 0.47750 0.48051 0.49133 0.49790 0.51256 Eigenvalues --- 0.52142 0.53192 0.53686 0.55462 0.58618 Eigenvalues --- 0.63036 0.65173 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.28319641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69550 0.00256 0.49507 -0.76217 -0.16801 RFO-DIIS coefs: -0.07383 -0.18912 Iteration 1 RMS(Cart)= 0.03851835 RMS(Int)= 0.00038416 Iteration 2 RMS(Cart)= 0.00059566 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29327 0.00020 -0.00259 0.00130 -0.00129 3.29198 R2 3.23608 -0.00008 0.00110 -0.00079 0.00031 3.23640 R3 2.56876 0.00006 0.00090 -0.00035 0.00055 2.56930 R4 2.54726 -0.00023 -0.00053 0.00015 -0.00038 2.54689 R5 2.66440 -0.00016 -0.00014 -0.00015 -0.00029 2.66412 R6 1.84160 -0.00020 0.00038 -0.00030 0.00008 1.84168 R7 2.56838 0.00009 -0.00122 0.00091 -0.00031 2.56807 R8 2.54947 0.00008 0.00079 -0.00051 0.00028 2.54976 R9 2.73438 -0.00000 -0.00182 0.00108 -0.00074 2.73364 R10 2.50609 0.00002 0.00035 -0.00002 0.00033 2.50641 R11 2.56844 0.00008 -0.00060 0.00037 -0.00023 2.56821 R12 2.50078 0.00008 -0.00177 0.00137 -0.00040 2.50038 R13 2.46982 -0.00000 0.00016 0.00014 0.00030 2.47012 R14 2.60609 0.00005 -0.00073 0.00058 -0.00015 2.60594 R15 2.20936 0.00014 -0.00056 0.00037 -0.00019 2.20917 R16 2.04368 0.00001 -0.00013 0.00020 0.00007 2.04375 R17 2.04497 -0.00007 0.00053 -0.00041 0.00012 2.04508 R18 2.92793 0.00026 -0.00262 0.00214 -0.00047 2.92746 R19 2.06440 -0.00012 0.00127 -0.00098 0.00029 2.06470 R20 2.06436 -0.00007 0.00116 -0.00081 0.00036 2.06471 R21 2.95131 0.00038 -0.00258 0.00301 0.00043 2.95174 R22 2.87188 0.00018 -0.00064 0.00065 0.00001 2.87189 R23 2.88895 -0.00004 0.00021 -0.00027 -0.00006 2.88889 R24 2.83468 0.00016 -0.00193 0.00185 -0.00008 2.83459 R25 2.06788 -0.00018 0.00098 -0.00089 0.00009 2.06797 R26 2.06478 0.00000 -0.00004 0.00003 -0.00002 2.06476 R27 2.06436 -0.00011 0.00063 -0.00061 0.00001 2.06438 R28 2.06546 0.00006 -0.00032 0.00033 0.00001 2.06547 R29 2.59882 -0.00002 0.00040 -0.00030 0.00010 2.59891 R30 2.04171 0.00003 -0.00013 0.00017 0.00004 2.04175 R31 2.76579 -0.00005 0.00019 -0.00027 -0.00008 2.76571 R32 2.69121 -0.00023 0.00162 -0.00133 0.00028 2.69149 R33 2.65331 0.00018 -0.00112 0.00094 -0.00018 2.65313 R34 2.65168 0.00031 -0.00172 0.00154 -0.00018 2.65150 R35 2.61457 -0.00018 0.00057 -0.00068 -0.00011 2.61446 R36 2.05144 -0.00006 0.00058 -0.00044 0.00014 2.05158 R37 2.65361 0.00028 -0.00141 0.00129 -0.00011 2.65350 R38 2.04976 0.00002 0.00011 -0.00000 0.00011 2.04987 R39 2.65131 0.00015 -0.00095 0.00079 -0.00016 2.65115 R40 2.61737 -0.00019 0.00069 -0.00076 -0.00007 2.61730 R41 2.04990 0.00005 -0.00012 0.00022 0.00010 2.05000 R42 2.04944 0.00001 0.00012 -0.00006 0.00006 2.04950 R43 2.63770 0.00006 -0.00056 0.00038 -0.00018 2.63752 R44 2.63832 -0.00003 0.00005 -0.00016 -0.00011 2.63821 R45 2.61997 0.00010 -0.00020 0.00029 0.00009 2.62006 R46 2.04562 0.00003 -0.00028 0.00017 -0.00011 2.04551 R47 2.61996 0.00013 -0.00057 0.00048 -0.00009 2.61987 R48 2.62865 -0.00013 0.00059 -0.00050 0.00009 2.62874 R49 2.04786 0.00002 -0.00014 0.00010 -0.00004 2.04782 R50 2.61815 -0.00000 -0.00033 0.00011 -0.00022 2.61793 R51 2.04849 -0.00003 0.00028 -0.00021 0.00007 2.04856 A1 1.55954 0.00011 -0.00092 0.00122 0.00030 1.55984 A2 1.85733 -0.00010 0.00385 -0.00340 0.00044 1.85778 A3 1.91454 -0.00012 0.00140 -0.00156 -0.00017 1.91437 A4 2.11096 0.00012 0.00380 0.00018 0.00396 2.11492 A5 2.25466 -0.00000 -0.00467 0.00126 -0.00343 2.25123 A6 1.77558 0.00026 -0.00309 0.00334 0.00026 1.77584 A7 1.77890 0.00021 -0.00203 0.00238 0.00035 1.77925 A8 1.95482 -0.00010 0.00042 -0.00040 0.00003 1.95485 A9 2.02296 -0.00029 0.00327 -0.00367 -0.00040 2.02256 A10 2.11379 0.00013 -0.00182 0.00182 -0.00000 2.11379 A11 2.14640 0.00016 -0.00144 0.00183 0.00040 2.14680 A12 1.93276 -0.00006 0.00046 -0.00049 -0.00003 1.93272 A13 2.14093 -0.00009 0.00081 -0.00107 -0.00027 2.14066 A14 2.20938 0.00015 -0.00121 0.00154 0.00032 2.20970 A15 1.96074 0.00010 0.00284 -0.00030 0.00254 1.96329 A16 1.89456 -0.00004 -0.00439 0.00091 -0.00348 1.89109 A17 1.86624 0.00007 0.00232 0.00061 0.00294 1.86919 A18 1.93330 -0.00000 -0.00042 0.00012 -0.00030 1.93301 A19 1.91295 -0.00010 -0.00265 0.00045 -0.00221 1.91074 A20 1.89373 -0.00003 0.00240 -0.00185 0.00056 1.89430 A21 1.91290 0.00012 -0.00215 0.00186 -0.00030 1.91260 A22 1.92938 -0.00006 -0.00028 0.00093 0.00064 1.93002 A23 1.86542 -0.00007 0.00114 -0.00153 -0.00039 1.86503 A24 1.90841 -0.00006 -0.00209 0.00108 -0.00101 1.90740 A25 1.91666 -0.00002 0.00342 -0.00128 0.00214 1.91880 A26 1.93071 0.00009 0.00006 -0.00110 -0.00103 1.92968 A27 1.93914 -0.00012 0.00122 -0.00096 0.00025 1.93939 A28 1.93110 -0.00007 -0.00369 0.00365 -0.00005 1.93106 A29 1.88075 0.00010 -0.00018 -0.00071 -0.00089 1.87986 A30 1.92043 0.00021 -0.00291 0.00240 -0.00052 1.91991 A31 1.90416 -0.00004 0.00280 -0.00232 0.00049 1.90464 A32 1.88690 -0.00007 0.00302 -0.00228 0.00074 1.88764 A33 1.92458 -0.00003 -0.00055 0.00006 -0.00049 1.92408 A34 1.93338 -0.00005 0.00093 -0.00082 0.00010 1.93348 A35 1.93193 0.00004 0.00016 0.00026 0.00042 1.93235 A36 1.89370 0.00003 -0.00045 0.00030 -0.00014 1.89356 A37 1.89078 0.00001 -0.00085 0.00056 -0.00030 1.89048 A38 1.88827 0.00000 0.00074 -0.00032 0.00041 1.88868 A39 1.98709 -0.00007 0.00112 -0.00106 0.00005 1.98714 A40 2.13707 0.00001 0.00414 -0.00141 0.00271 2.13979 A41 2.15895 0.00006 -0.00517 0.00246 -0.00272 2.15622 A42 1.93285 -0.00016 0.00096 -0.00130 -0.00034 1.93251 A43 2.10178 0.00008 -0.00089 0.00069 -0.00019 2.10159 A44 2.24843 0.00008 -0.00003 0.00057 0.00054 2.24897 A45 1.99045 0.00022 -0.00156 0.00153 -0.00003 1.99041 A46 2.08943 -0.00013 0.00020 -0.00040 -0.00020 2.08923 A47 2.20327 -0.00009 0.00137 -0.00114 0.00023 2.20350 A48 2.11561 -0.00005 0.00112 -0.00093 0.00020 2.11581 A49 2.09755 -0.00008 0.00007 -0.00024 -0.00016 2.09738 A50 2.07002 0.00014 -0.00119 0.00116 -0.00003 2.06999 A51 2.11163 -0.00009 0.00066 -0.00068 -0.00002 2.11161 A52 2.09652 0.00008 -0.00068 0.00082 0.00014 2.09666 A53 2.07499 0.00001 0.00001 -0.00014 -0.00012 2.07487 A54 2.09272 -0.00009 0.00119 -0.00095 0.00024 2.09297 A55 2.10057 -0.00003 0.00080 -0.00073 0.00006 2.10064 A56 2.08988 0.00012 -0.00199 0.00168 -0.00031 2.08957 A57 2.09673 -0.00005 0.00109 -0.00074 0.00035 2.09707 A58 2.09848 -0.00016 0.00140 -0.00134 0.00006 2.09854 A59 2.08798 0.00021 -0.00249 0.00208 -0.00040 2.08758 A60 2.09328 -0.00013 0.00179 -0.00147 0.00032 2.09360 A61 2.08990 0.00012 -0.00197 0.00166 -0.00031 2.08959 A62 2.10001 0.00001 0.00019 -0.00019 -0.00001 2.10000 A63 2.11072 -0.00004 0.00004 -0.00014 -0.00010 2.11062 A64 2.08059 0.00005 -0.00100 0.00097 -0.00003 2.08056 A65 2.09185 -0.00002 0.00096 -0.00082 0.00013 2.09198 A66 2.10425 -0.00001 -0.00085 0.00058 -0.00027 2.10398 A67 2.13606 0.00010 0.00014 0.00009 0.00023 2.13629 A68 2.04240 -0.00009 0.00070 -0.00062 0.00008 2.04248 A69 2.09268 0.00006 -0.00051 0.00040 -0.00011 2.09256 A70 2.08955 -0.00004 -0.00004 -0.00014 -0.00019 2.08937 A71 2.10094 -0.00002 0.00056 -0.00026 0.00031 2.10125 A72 2.06929 0.00005 0.00010 0.00003 0.00014 2.06943 A73 2.07476 0.00005 -0.00060 0.00043 -0.00017 2.07459 A74 2.13913 -0.00010 0.00050 -0.00046 0.00004 2.13917 A75 2.06165 0.00006 -0.00030 0.00029 -0.00002 2.06163 A76 2.10141 -0.00006 0.00003 -0.00013 -0.00010 2.10130 A77 2.12013 -0.00000 0.00028 -0.00016 0.00012 2.12025 A78 2.08132 -0.00002 0.00016 -0.00023 -0.00007 2.08125 A79 2.11976 0.00001 0.00028 -0.00012 0.00015 2.11991 A80 2.08211 0.00001 -0.00044 0.00035 -0.00008 2.08202 A81 2.08037 -0.00001 0.00030 -0.00040 -0.00010 2.08026 A82 2.05352 -0.00009 0.00024 -0.00026 -0.00002 2.05349 A83 2.14920 0.00010 -0.00053 0.00062 0.00008 2.14928 A84 3.14405 -0.00026 0.00605 -0.01463 -0.00858 3.13547 A85 3.14345 -0.00008 -0.00354 0.00103 -0.00251 3.14094 D1 0.00140 -0.00005 -0.00308 0.00174 -0.00134 0.00006 D2 3.13017 0.00001 0.00142 0.00079 0.00222 3.13240 D3 0.00290 0.00006 0.00242 -0.00101 0.00141 0.00430 D4 -3.12300 0.00004 0.00024 0.00062 0.00087 -3.12213 D5 1.24134 -0.00006 0.02062 -0.00676 0.01386 1.25519 D6 -0.86344 -0.00002 0.02480 -0.00990 0.01490 -0.84854 D7 -2.96568 -0.00006 0.02419 -0.00817 0.01602 -2.94966 D8 0.00755 -0.00000 -0.00020 -0.00126 -0.00147 0.00608 D9 3.07293 -0.00001 0.00561 -0.00266 0.00302 3.07595 D10 -0.00944 0.00000 0.00097 0.00048 0.00145 -0.00799 D11 -3.13608 0.00002 -0.00132 0.00231 0.00098 -3.13509 D12 -3.06670 0.00001 -0.00608 0.00211 -0.00392 -3.07062 D13 0.08985 0.00003 -0.00837 0.00394 -0.00439 0.08546 D14 -1.54027 0.00013 0.02334 0.00197 0.02530 -1.51497 D15 2.59891 0.00010 0.02508 0.00138 0.02645 2.62536 D16 0.55906 0.00012 0.02326 0.00275 0.02602 0.58508 D17 1.50871 0.00012 0.03088 0.00012 0.03100 1.53971 D18 -0.63530 0.00009 0.03262 -0.00047 0.03215 -0.60315 D19 -2.67515 0.00010 0.03080 0.00090 0.03171 -2.64344 D20 -0.00359 0.00000 -0.00065 0.00173 0.00109 -0.00250 D21 3.12987 -0.00000 0.00095 -0.00046 0.00049 3.13036 D22 -0.00177 -0.00000 0.00122 -0.00147 -0.00027 -0.00204 D23 -3.13506 0.00000 -0.00041 0.00076 0.00035 -3.13471 D24 0.00662 0.00000 -0.00127 0.00055 -0.00072 0.00590 D25 3.13253 -0.00003 0.00116 -0.00141 -0.00023 3.13230 D26 -0.00531 0.00003 0.00283 -0.00195 0.00088 -0.00443 D27 -3.13390 -0.00004 -0.00183 -0.00095 -0.00277 -3.13667 D28 0.00768 0.00002 -0.00093 0.00116 0.00024 0.00792 D29 3.13981 -0.00000 -0.00032 -0.00002 -0.00033 3.13948 D30 1.02347 0.00004 0.02840 0.00025 0.02864 1.05212 D31 3.14093 -0.00000 0.02536 0.00325 0.02861 -3.11364 D32 -1.02078 0.00007 0.02627 0.00177 0.02804 -0.99274 D33 -3.13767 0.00005 0.02443 0.00130 0.02573 -3.11194 D34 -1.02021 0.00001 0.02139 0.00430 0.02570 -0.99452 D35 1.10126 0.00008 0.02230 0.00282 0.02512 1.12638 D36 -1.04861 -0.00004 0.02545 -0.00063 0.02482 -1.02378 D37 1.06885 -0.00008 0.02241 0.00237 0.02479 1.09364 D38 -3.09286 -0.00001 0.02333 0.00089 0.02422 -3.06864 D39 -1.02072 0.00000 0.00577 -0.00055 0.00521 -1.01550 D40 1.11789 0.00013 0.00029 0.00440 0.00469 1.12258 D41 -3.10580 0.00006 0.00175 0.00328 0.00503 -3.10076 D42 -3.12817 -0.00007 0.00998 -0.00414 0.00583 -3.12234 D43 -0.98956 0.00006 0.00450 0.00081 0.00531 -0.98425 D44 1.06994 -0.00001 0.00596 -0.00031 0.00565 1.07559 D45 1.04205 -0.00007 0.00704 -0.00255 0.00449 1.04654 D46 -3.10253 0.00007 0.00156 0.00240 0.00397 -3.09856 D47 -1.04303 -0.00001 0.00303 0.00128 0.00431 -1.03872 D48 -0.02238 0.00000 0.01350 -0.00022 0.01328 -0.00911 D49 -3.12998 0.00001 0.01458 -0.00238 0.01220 -3.11778 D50 2.05134 0.00009 0.01345 0.00041 0.01386 2.06520 D51 -1.05626 0.00010 0.01452 -0.00174 0.01278 -1.04347 D52 -2.12377 0.00007 0.01311 0.00021 0.01333 -2.11045 D53 1.05182 0.00007 0.01419 -0.00194 0.01225 1.06406 D54 1.01566 -0.00001 -0.00759 0.00560 -0.00199 1.01367 D55 3.11224 -0.00002 -0.00790 0.00548 -0.00242 3.10982 D56 -1.07635 -0.00002 -0.00626 0.00470 -0.00156 -1.07791 D57 -1.12911 0.00002 -0.00168 -0.00006 -0.00174 -1.13085 D58 0.96747 0.00001 -0.00199 -0.00018 -0.00217 0.96531 D59 3.06207 0.00001 -0.00036 -0.00096 -0.00131 3.06076 D60 3.08670 0.00001 -0.00532 0.00269 -0.00263 3.08407 D61 -1.09990 0.00000 -0.00563 0.00257 -0.00306 -1.10296 D62 0.99470 -0.00000 -0.00400 0.00179 -0.00221 0.99249 D63 2.30565 -0.00005 -0.02205 -0.00320 -0.02526 2.28039 D64 -0.85004 0.00002 -0.01704 -0.00427 -0.02132 -0.87136 D65 -1.82805 -0.00011 -0.02507 -0.00027 -0.02534 -1.85338 D66 1.29945 -0.00003 -0.02006 -0.00134 -0.02140 1.27805 D67 0.24991 -0.00008 -0.02155 -0.00305 -0.02460 0.22531 D68 -2.90578 -0.00001 -0.01653 -0.00412 -0.02066 -2.92644 D69 -0.00652 -0.00006 -0.00140 0.00016 -0.00124 -0.00777 D70 -3.13793 -0.00004 -0.00204 0.00142 -0.00062 -3.13855 D71 3.11770 -0.00003 0.00099 -0.00165 -0.00066 3.11704 D72 -0.01371 -0.00001 0.00035 -0.00038 -0.00003 -0.01374 D73 3.00771 -0.00000 0.00508 -0.00174 0.00334 3.01105 D74 -0.13653 -0.00000 0.00531 -0.00208 0.00323 -0.13329 D75 -0.14459 -0.00003 0.00575 -0.00306 0.00268 -0.14191 D76 2.99435 -0.00003 0.00598 -0.00340 0.00258 2.99693 D77 3.13447 -0.00000 0.00002 -0.00025 -0.00023 3.13424 D78 -0.01799 -0.00000 -0.00084 0.00041 -0.00043 -0.01842 D79 -0.00451 -0.00000 -0.00020 0.00008 -0.00013 -0.00464 D80 3.12621 -0.00000 -0.00107 0.00074 -0.00033 3.12588 D81 -3.13551 -0.00000 0.00023 0.00002 0.00025 -3.13526 D82 -0.00104 0.00000 0.00048 -0.00019 0.00029 -0.00075 D83 0.00350 0.00000 0.00046 -0.00031 0.00015 0.00365 D84 3.13797 0.00000 0.00071 -0.00052 0.00019 3.13816 D85 0.00241 0.00000 -0.00031 0.00021 -0.00010 0.00230 D86 3.13902 0.00001 -0.00017 0.00036 0.00018 3.13921 D87 -3.12845 -0.00000 0.00054 -0.00045 0.00009 -3.12836 D88 0.00817 0.00000 0.00068 -0.00030 0.00038 0.00855 D89 3.14074 0.00001 0.00058 0.00004 0.00061 3.14136 D90 0.00078 0.00000 0.00059 -0.00027 0.00032 0.00110 D91 0.00410 0.00000 0.00043 -0.00010 0.00032 0.00442 D92 -3.13586 -0.00000 0.00044 -0.00041 0.00003 -3.13584 D93 3.14145 -0.00001 -0.00032 -0.00027 -0.00059 3.14085 D94 0.00198 -0.00001 -0.00063 0.00011 -0.00052 0.00146 D95 -0.00178 -0.00001 -0.00034 0.00004 -0.00030 -0.00208 D96 -3.14125 -0.00000 -0.00065 0.00042 -0.00023 -3.14147 D97 -0.00040 0.00000 -0.00019 0.00025 0.00006 -0.00033 D98 -3.13483 0.00000 -0.00043 0.00045 0.00002 -3.13480 D99 3.13906 -0.00000 0.00012 -0.00012 -0.00001 3.13905 D100 0.00463 -0.00000 -0.00012 0.00008 -0.00005 0.00458 D101 -3.11025 -0.00001 -0.00259 -0.00037 -0.00296 -3.11321 D102 0.02561 0.00000 -0.00219 0.00013 -0.00206 0.02356 D103 -0.00088 -0.00001 -0.00362 0.00169 -0.00194 -0.00282 D104 3.13498 -0.00000 -0.00322 0.00219 -0.00103 3.13395 D105 -0.01571 0.00010 0.00361 0.00255 0.00616 -0.00955 D106 3.11034 -0.00001 0.00363 -0.00069 0.00293 3.11328 D107 -3.12444 0.00010 0.00468 0.00044 0.00512 -3.11931 D108 0.00161 -0.00000 0.00469 -0.00279 0.00190 0.00351 D109 3.14059 0.00001 0.00158 -0.00080 0.00078 3.14138 D110 -0.00009 0.00002 0.00029 0.00037 0.00067 0.00058 D111 0.00477 -0.00001 0.00117 -0.00131 -0.00013 0.00464 D112 -3.13591 0.00001 -0.00012 -0.00013 -0.00025 -3.13616 D113 -3.14027 0.00001 0.00093 -0.00026 0.00067 -3.13961 D114 0.00005 -0.00000 -0.00058 0.00043 -0.00015 -0.00010 D115 0.00040 -0.00000 0.00222 -0.00144 0.00078 0.00119 D116 3.14073 -0.00002 0.00072 -0.00075 -0.00003 3.14070 D117 0.00028 -0.00001 -0.00125 0.00038 -0.00086 -0.00058 D118 3.13892 -0.00003 -0.00168 0.00015 -0.00153 3.13739 D119 -3.14003 -0.00000 0.00027 -0.00031 -0.00004 -3.14007 D120 -0.00139 -0.00002 -0.00016 -0.00054 -0.00070 -0.00210 D121 3.12495 -0.00009 -0.00226 -0.00142 -0.00368 3.12127 D122 -0.00133 0.00002 -0.00227 0.00177 -0.00049 -0.00182 D123 -0.01375 -0.00007 -0.00184 -0.00119 -0.00303 -0.01678 D124 -3.14003 0.00003 -0.00185 0.00200 0.00015 -3.13987 Item Value Threshold Converged? Maximum Force 0.000377 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.197384 0.000006 NO RMS Displacement 0.038626 0.000004 NO Predicted change in Energy=-2.779811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.907849 8.098490 6.736963 2 9 0 -1.946377 10.846887 2.900988 3 9 0 2.377318 9.424987 -0.057275 4 8 0 1.145620 8.396225 4.456543 5 7 0 1.110954 11.247017 4.997738 6 7 0 2.263937 11.011678 5.677468 7 7 0 2.511716 12.770355 4.254219 8 7 0 -0.468566 7.332815 6.516269 9 7 0 3.620659 4.026870 12.052846 10 6 0 3.061007 11.953889 5.191581 11 6 0 1.283272 12.288434 4.157322 12 6 0 -0.040338 10.385424 5.155141 13 6 0 -0.005033 9.168422 4.197276 14 6 0 -1.296871 8.314227 4.400586 15 6 0 -1.292548 7.084366 3.492592 16 6 0 -1.432333 7.893314 5.833934 17 6 0 -2.152718 7.382639 8.097266 18 6 0 -0.853076 7.038588 7.807484 19 6 0 2.861911 4.540569 11.326846 20 6 0 0.098061 6.403104 8.720439 21 6 0 -0.203147 6.230301 10.080793 22 6 0 0.696175 5.621112 10.937657 23 6 0 1.932230 5.168135 10.449112 24 6 0 2.246048 5.338939 9.092441 25 6 0 1.337269 5.949205 8.243931 26 6 0 0.098923 9.644667 2.757836 27 6 0 1.202694 9.302190 1.975260 28 6 0 1.299987 9.771981 0.674432 29 6 0 0.333988 10.583692 0.099966 30 6 0 -0.770294 10.934287 0.869850 31 6 0 -0.865800 10.464672 2.169672 32 1 0 4.080369 12.056800 5.537940 33 1 0 0.493405 12.658790 3.516908 34 1 0 0.992335 7.950599 5.309606 35 1 0 -2.155443 8.943784 4.147505 36 1 0 -2.701806 7.243146 9.017275 37 1 0 -1.148698 6.585317 10.478951 38 1 0 0.453822 5.494829 11.987413 39 1 0 3.200401 4.989592 8.712992 40 1 0 1.578817 6.074793 7.194110 41 1 0 1.980502 8.674158 2.390310 42 1 0 0.446138 10.931670 -0.920155 43 1 0 -1.555786 11.569342 0.476308 44 1 0 -0.941124 10.981502 4.990735 45 1 0 -0.039995 10.034719 6.189926 46 1 0 -0.409669 6.471723 3.690141 47 1 0 -2.182696 6.474245 3.662213 48 1 0 -1.276749 7.380521 2.440600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815891 0.000000 3 F 8.709434 5.428394 0.000000 4 O 4.660426 4.240983 4.790615 0.000000 5 N 5.393412 3.728772 5.520564 2.901914 0.000000 6 N 6.029640 5.046062 5.951279 3.095462 1.358966 7 N 7.573771 5.040393 5.458803 4.586956 2.198980 8 N 2.566138 5.253844 7.462420 2.824696 4.485733 9 N 9.351905 12.698859 13.316930 9.106092 10.402100 10 C 7.271832 5.616598 5.866283 4.106819 2.083255 11 C 6.463410 3.753274 5.211439 3.906120 1.349275 12 C 3.994351 2.987832 5.825528 2.418976 1.446579 13 C 4.002637 2.875139 4.882891 1.409790 2.491329 14 C 2.846129 3.014136 5.882684 2.444507 3.841284 15 C 3.763454 3.864459 5.616758 2.931695 5.036858 16 C 1.742040 4.194044 7.180933 2.965799 4.291253 17 C 1.712627 6.248591 9.549291 5.016099 5.932288 18 C 2.547842 6.306516 8.830900 4.131195 5.427980 19 C 8.186328 11.570841 12.397200 8.063051 9.386155 20 C 3.980453 7.602167 9.559030 4.821900 6.192572 21 C 4.689003 8.712136 10.938247 6.175968 7.261663 22 C 6.064011 9.943835 11.755179 7.064565 8.191793 23 C 6.767082 10.211072 11.344737 6.852022 8.206386 24 C 6.302861 9.286980 10.021493 5.661227 7.277390 25 C 4.991134 7.957177 9.059404 4.513197 6.217379 26 C 5.221570 2.376779 3.628249 2.353676 2.934092 27 C 6.404629 3.627632 2.350748 2.642120 3.595295 28 C 7.567082 4.080669 1.347754 4.027518 4.571918 29 C 7.793296 3.621473 2.354255 4.942016 5.003184 30 C 6.858126 2.348687 3.611787 4.793418 4.547126 31 C 5.534340 1.359617 4.069159 3.681584 3.538018 32 H 8.120410 6.688728 6.413521 4.814767 3.124899 33 H 6.537095 3.100789 5.175074 4.413362 2.137131 34 H 4.155798 4.777651 5.735452 0.974574 3.313261 35 H 2.825938 2.284581 6.201423 3.360408 4.086212 36 H 2.444154 7.139088 10.625694 6.077215 6.835553 37 H 4.403043 8.730567 11.467719 6.694228 7.541961 38 H 6.756265 10.815202 12.814854 8.100042 9.076070 39 H 7.133068 9.725051 9.862443 5.826202 7.571279 40 H 4.943127 7.323303 8.027702 3.615381 5.638692 41 H 6.566640 4.516849 2.590730 2.245795 3.764889 42 H 8.826528 4.509152 2.596942 5.985536 5.963462 43 H 7.284962 2.559995 4.511349 5.762685 5.259156 44 H 3.902444 2.322864 6.238366 3.365044 2.069196 45 H 3.503257 3.887290 6.726270 2.663637 2.053208 46 H 4.262675 4.703859 5.525594 2.590368 5.179337 47 H 3.552198 4.444694 6.582947 3.924622 5.950723 48 H 4.651311 3.560344 4.875595 3.311125 5.214391 6 7 8 9 10 6 N 0.000000 7 N 2.275956 0.000000 8 N 4.658776 6.600439 0.000000 9 N 9.553726 11.768470 7.635753 0.000000 10 C 1.326336 1.359038 5.963809 10.498943 0.000000 11 C 2.214194 1.323144 5.761226 11.664310 2.083735 12 C 2.444321 3.607289 3.369640 10.070375 3.475594 13 C 3.276703 4.394450 2.993667 10.064352 4.260055 14 C 4.646076 5.863773 2.474949 10.055875 5.732705 15 C 5.731147 6.883528 3.143771 10.332756 6.749241 16 C 4.838500 6.468118 1.307129 8.897021 6.090237 17 C 6.207430 8.096508 2.310498 7.761422 7.518129 18 C 5.480710 7.536622 1.379005 6.863516 6.806114 19 C 8.610940 10.856982 6.483083 1.169043 9.624886 20 C 5.932086 8.143386 2.458413 5.400012 7.214090 21 C 6.952506 9.170155 3.740564 4.833797 8.204788 22 C 7.693222 9.953703 4.882133 3.512529 8.872084 23 C 7.551530 9.823760 5.090866 2.593307 8.658073 24 C 6.621354 8.871579 4.240440 3.517823 7.722592 25 C 5.751007 7.989069 2.856613 4.839119 6.953010 26 C 3.883331 4.222636 4.448879 11.417508 4.475440 27 C 4.213661 4.351479 5.224205 11.628986 4.563942 28 C 5.243703 4.824252 6.573003 12.956085 5.316630 29 C 5.917466 5.175115 7.237488 14.023747 5.936212 30 C 5.685573 5.059317 6.704005 13.858293 5.864795 31 C 4.732769 4.590111 5.372078 12.619459 5.173926 32 H 2.100279 2.148900 6.630685 10.350610 1.081505 33 H 3.242805 2.151663 6.187695 12.536028 3.145472 34 H 3.335041 5.162597 1.992969 8.232559 4.507734 35 H 5.113501 6.036258 3.324428 10.955995 6.112461 36 H 7.072110 8.967583 3.354166 7.715743 8.368813 37 H 7.368378 9.507924 4.089522 5.636449 8.631308 38 H 8.574820 10.815290 5.844862 3.491137 9.731403 39 H 6.808589 8.994177 4.876228 3.501154 7.805203 40 H 5.209840 7.371826 2.496771 5.654239 6.385201 41 H 4.043481 4.531575 4.982035 10.846751 4.446487 42 H 6.843933 5.866985 8.311970 15.035046 6.725756 43 H 6.477140 5.679755 7.457301 14.754684 6.610329 44 H 3.277946 3.957847 3.982899 10.911012 4.123461 45 H 2.554441 4.212113 2.755079 9.157973 3.781021 46 H 5.631060 6.966021 2.954987 9.599776 6.659885 47 H 6.664991 7.875848 3.438171 10.491487 7.737047 48 H 6.016567 6.833154 4.155299 11.297206 6.877479 11 12 13 14 15 11 C 0.000000 12 C 2.523694 0.000000 13 C 3.375767 1.549144 0.000000 14 C 4.744537 2.537338 1.561995 0.000000 15 C 5.844573 3.902445 2.549031 1.528734 0.000000 16 C 5.431631 2.934113 2.518280 1.500002 2.481093 17 C 7.169101 4.704781 4.797030 3.907145 4.693813 18 C 6.741554 4.347042 4.276561 3.664856 4.337456 19 C 10.673499 8.981944 8.970348 8.916784 9.225289 20 C 7.540813 5.346903 5.302510 4.925379 5.452366 21 C 8.602204 6.446208 6.579329 6.148474 6.732059 22 C 9.527371 7.528519 7.649041 7.345638 7.843795 23 C 9.523992 7.690075 7.670771 7.543849 7.903437 24 C 8.577751 6.796830 6.610215 6.589242 6.850291 25 C 7.542488 5.578393 5.342336 5.225259 5.547951 26 C 3.217258 2.513004 1.519739 2.533168 3.005195 27 C 3.699398 3.581923 2.532559 3.620235 3.667052 28 C 4.296899 4.716942 3.804969 4.770004 4.678304 29 C 4.502158 5.072891 4.348089 5.128889 5.138172 30 C 4.105888 4.381530 3.843913 4.428103 4.687581 31 C 3.448966 3.098498 2.555849 3.128452 3.654955 32 H 3.127860 4.463212 5.179828 6.649446 7.601104 33 H 1.082212 2.852522 3.590824 4.781339 5.853582 34 H 4.497690 2.649272 1.927463 2.489780 3.045093 35 H 4.797035 2.750878 2.162685 1.094321 2.151960 36 H 8.059461 5.645653 5.849073 4.943164 5.703800 37 H 8.854548 6.634172 6.887659 6.321204 7.005638 38 H 10.399585 8.416772 8.625083 8.280935 8.816940 39 H 8.814908 7.230193 6.937515 7.062258 7.199114 40 H 6.922338 5.035931 4.589132 4.592213 4.792203 41 H 4.083069 3.828383 2.729793 3.861597 3.802015 42 H 5.321877 6.119172 5.431455 6.180564 6.107136 43 H 4.703957 5.058628 4.691999 5.105170 5.411309 44 H 2.711197 1.092591 2.189316 2.754848 4.189940 45 H 3.310853 1.092600 2.173096 2.782367 4.189162 46 H 6.076054 4.195198 2.773644 2.164874 1.092626 47 H 6.786963 4.702750 3.505296 2.171501 1.092421 48 H 5.795555 4.234015 2.810652 2.171118 1.092997 16 17 18 19 20 16 C 0.000000 17 C 2.429489 0.000000 18 C 2.227329 1.375286 0.000000 19 C 7.736505 6.607121 5.694483 0.000000 20 C 3.590925 2.532555 1.463553 4.230988 0.000000 21 C 4.723592 3.010496 2.498733 3.715161 1.403977 22 C 5.978414 4.391695 3.769270 2.451419 2.425965 23 C 6.328250 5.207879 4.270214 1.424276 2.806713 24 C 5.538338 4.951385 3.760916 2.451376 2.425836 25 C 4.154317 3.775746 2.484926 3.716604 1.403112 26 C 3.856730 6.220625 5.761675 10.349582 6.786779 27 C 4.880335 7.240334 6.585206 10.624415 7.424443 28 C 6.133141 8.528106 7.936470 11.970012 8.805236 29 C 6.575440 8.965894 8.566372 12.998175 9.583607 30 C 5.859005 8.170731 7.957015 12.783634 9.105899 31 C 4.512167 6.803782 6.597207 11.525825 7.767748 32 H 6.914630 8.200568 7.394063 9.565030 7.612579 33 H 5.637982 7.471240 7.197828 11.511319 8.146572 34 H 2.481374 4.240871 3.236774 7.164551 3.850746 35 H 2.114337 4.247093 4.326821 9.803320 5.696057 36 H 3.488257 1.080449 2.218837 6.602499 2.938203 37 H 4.833993 2.704848 2.725726 4.580928 2.163325 38 H 6.868451 5.048873 4.643596 2.673173 3.409494 39 H 6.179223 5.895903 4.631307 2.673654 3.409191 40 H 3.771488 4.055922 2.686863 4.591261 2.151768 41 H 4.910774 7.163859 6.328509 9.885601 6.983681 42 H 7.640549 10.033123 9.644467 14.023949 10.656928 43 H 6.498659 8.715722 8.646830 13.662132 9.868683 44 H 3.238699 4.906150 4.846483 9.802806 5.996026 45 H 2.578943 3.890382 3.500628 8.061928 4.428451 46 H 2.768143 4.826048 4.179768 8.529470 5.056322 47 H 2.700588 4.527226 4.389721 9.377300 5.549105 48 H 3.435386 5.724089 5.394429 10.205841 6.502447 21 22 23 24 25 21 C 0.000000 22 C 1.383513 0.000000 23 C 2.413232 1.404171 0.000000 24 C 2.787457 2.426221 1.402930 0.000000 25 C 2.413702 2.788333 2.413891 1.385016 0.000000 26 C 8.085471 9.135381 9.086038 7.954663 6.729576 27 C 8.781376 9.702137 9.456681 8.212808 7.110335 28 C 10.162801 11.087294 10.823100 9.560845 8.480114 29 C 10.902176 11.925348 11.789294 10.584329 9.423864 30 C 10.358118 11.477852 11.502800 10.393134 9.147128 31 C 8.997491 10.137918 10.219168 9.158682 7.882866 32 H 8.540147 9.056920 8.728564 7.818496 7.221476 33 H 9.213861 10.229249 10.307065 9.366885 8.250781 34 H 5.210837 6.098293 5.919462 4.764704 3.568589 35 H 6.810166 8.079483 8.406834 7.537932 6.160135 36 H 2.898314 4.226717 5.275426 5.302160 4.311203 37 H 1.085649 2.131586 3.391373 3.873005 3.402938 38 H 2.146562 1.084745 2.158423 3.408407 3.873060 39 H 3.872257 3.408679 2.157370 1.084811 2.147587 40 H 3.395955 3.872857 3.397347 2.142507 1.084547 41 H 8.359682 9.166663 8.788562 7.490845 6.488759 42 H 11.981039 12.995086 12.833045 11.609065 10.468981 43 H 11.071636 12.243062 12.353077 11.292015 10.014573 44 H 7.001943 8.171928 8.476160 7.669457 6.410802 45 H 5.444176 6.524018 6.761211 5.975025 4.775691 46 H 6.398544 7.380577 7.271006 6.125429 4.905286 47 H 6.721331 7.870694 8.043665 7.098596 5.801549 48 H 7.800524 8.898759 8.906653 7.799047 6.523834 26 27 28 29 30 26 C 0.000000 27 C 1.395717 0.000000 28 C 2.408181 1.386478 0.000000 29 C 2.828656 2.431794 1.386376 0.000000 30 C 2.446047 2.788970 2.382270 1.391071 0.000000 31 C 1.396078 2.380720 2.721433 2.395275 1.385351 32 H 5.422110 5.344304 6.050176 6.765869 6.824956 33 H 3.133169 3.761189 4.130849 4.000868 3.402611 34 H 3.190546 3.604014 4.989681 5.874261 5.632112 35 H 2.739450 4.015494 4.968716 5.026842 4.077225 36 H 7.265808 8.311122 9.592308 9.994683 9.150726 37 H 8.398322 9.231642 10.596202 11.220905 10.554220 38 H 10.125819 10.737785 12.124090 12.931446 12.437298 39 H 8.170237 8.245385 9.544698 10.662762 10.612290 40 H 5.883419 6.147680 7.500210 8.497450 8.314402 41 H 2.148791 1.082440 2.147686 3.406318 3.871287 42 H 3.912103 3.407493 2.148638 1.083657 2.164217 43 H 3.412888 3.872473 3.380118 2.164344 1.084051 44 H 2.802618 4.063144 5.011586 5.069890 4.124695 45 H 3.456977 4.454693 5.682012 6.126080 5.444793 46 H 3.345958 3.681315 4.786348 5.509144 5.291368 47 H 4.009396 4.722706 5.650750 5.992567 5.448316 48 H 2.668233 3.171276 3.934209 4.281746 3.918292 31 32 33 34 35 31 C 0.000000 32 H 6.192309 0.000000 33 H 2.911467 4.160922 0.000000 34 H 4.430848 5.142857 5.062584 0.000000 35 H 2.808576 7.107006 4.606009 3.499343 0.000000 36 H 7.787092 9.015261 8.354197 5.281474 5.187036 37 H 9.174614 9.038466 9.383690 5.759353 6.831041 38 H 11.082814 9.889743 11.093843 7.135398 8.953643 39 H 9.451218 7.797482 9.651099 5.022564 8.072445 40 H 7.105784 6.692166 7.618987 2.722860 5.608709 41 H 3.369875 5.075360 4.399770 3.165802 4.501830 42 H 3.389145 7.495368 4.761586 6.927845 6.033332 43 H 2.136319 7.591046 3.825092 6.553548 4.553112 44 H 2.869004 5.164407 2.653929 3.609199 2.517519 45 H 4.126652 4.635871 3.783556 2.486810 3.136359 46 H 4.296920 7.400534 6.255026 2.602952 3.060718 47 H 4.459305 8.597050 6.740269 3.869670 2.516918 48 H 3.123183 7.756276 5.670274 3.702016 2.475766 36 37 38 39 40 36 H 0.000000 37 H 2.231901 0.000000 38 H 4.672935 2.456154 0.000000 39 H 6.325119 4.957783 4.303579 0.000000 40 H 4.797156 4.300018 4.957592 2.472690 0.000000 41 H 8.239445 8.920833 10.224640 7.418927 5.476728 42 H 11.057453 12.303411 14.005878 11.648681 9.524365 43 H 9.642481 11.182982 13.169805 11.565352 9.227387 44 H 5.769603 7.034916 9.000164 8.179878 5.939761 45 H 4.782469 5.614564 7.380061 6.505331 4.394309 46 H 5.850413 6.829862 8.399087 6.360688 4.048387 47 H 5.434830 6.895608 8.787460 7.529429 5.175214 48 H 6.730699 8.078604 9.883944 8.068724 5.696932 41 42 43 44 45 41 H 0.000000 42 H 4.290666 0.000000 43 H 4.954879 2.522783 0.000000 44 H 4.541139 6.071705 4.593845 0.000000 45 H 4.513382 7.182904 6.107219 1.773835 0.000000 46 H 3.500457 6.471350 6.134168 4.723568 4.368126 47 H 4.877456 6.912128 6.041773 4.860230 4.863895 48 H 3.505098 5.183983 4.634924 4.425257 4.757286 46 47 48 46 H 0.000000 47 H 1.773248 0.000000 48 H 1.771748 1.770427 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): 0.2377667 0.0706999 0.0647028 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 3121.8105432557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.033112 0.006735 -0.003355 Rot= 1.000000 -0.000080 -0.000206 0.000903 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 909 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1356 732. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28754741 A.U. after 11 cycles NFock= 11 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 -0.000187992 0.000025362 0.000229438 2 9 -0.000001701 -0.000034204 -0.000009674 3 9 -0.000026394 0.000012277 0.000055189 4 8 -0.000249607 -0.000572026 0.000257860 5 7 -0.000106708 0.000270439 0.000014801 6 7 0.000027614 -0.000101736 -0.000226189 7 7 -0.000001781 0.000036714 -0.000086661 8 7 0.000284321 -0.000014098 -0.000117902 9 7 0.000367287 -0.000227195 0.000041175 10 6 0.000221386 -0.000113848 0.000270851 11 6 -0.000112556 0.000177924 -0.000262333 12 6 -0.000179343 0.000224941 0.000371065 13 6 0.000481389 0.000049442 0.000059934 14 6 -0.000616965 -0.000319727 -0.000179716 15 6 0.000080073 0.000077824 -0.000086830 16 6 0.000441637 -0.000023001 0.000044255 17 6 -0.000095568 0.000050252 0.000087899 18 6 -0.000179037 0.000162021 -0.000199939 19 6 -0.000745158 0.000466467 -0.000040948 20 6 -0.000151084 0.000036967 -0.000009563 21 6 -0.000152842 0.000060997 0.000335825 22 6 -0.000224750 -0.000002868 0.000381984 23 6 0.000306846 -0.000124273 -0.000222491 24 6 0.000218042 -0.000033633 -0.000258762 25 6 0.000360447 -0.000159603 -0.000122408 26 6 -0.000067350 0.000239726 0.000116211 27 6 -0.000090207 0.000062830 -0.000097263 28 6 0.000297877 -0.000137179 -0.000162069 29 6 -0.000337383 0.000134582 0.000195642 30 6 -0.000002044 0.000072062 -0.000166762 31 6 0.000158993 -0.000272980 -0.000145756 32 1 -0.000045694 -0.000008773 -0.000000876 33 1 -0.000044489 -0.000102612 0.000231556 34 1 0.000110684 0.000288219 -0.000137127 35 1 0.000014242 -0.000110389 0.000002733 36 1 -0.000017023 -0.000043404 0.000002300 37 1 0.000108182 -0.000063459 -0.000014554 38 1 -0.000084166 0.000039512 -0.000031753 39 1 0.000008339 0.000016482 -0.000080502 40 1 0.000023951 0.000001115 0.000006622 41 1 0.000034372 -0.000034825 -0.000030010 42 1 0.000011836 0.000000473 -0.000035708 43 1 0.000051752 -0.000014121 0.000007505 44 1 0.000255827 -0.000208131 0.000137542 45 1 -0.000199603 0.000102475 -0.000094214 46 1 -0.000011837 -0.000033435 0.000013929 47 1 0.000081957 0.000124583 -0.000012806 48 1 -0.000015772 0.000021836 -0.000031500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745158 RMS 0.000188771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507701 RMS 0.000120878 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= -2.22D-05 DEPred=-2.78D-05 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.1352D-01 3.8869D-01 Trust test= 7.97D-01 RLast= 1.30D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00384 0.00401 0.00738 0.00833 Eigenvalues --- 0.01093 0.01235 0.01328 0.01572 0.01618 Eigenvalues --- 0.01702 0.01761 0.01811 0.01917 0.02046 Eigenvalues --- 0.02051 0.02065 0.02124 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02192 0.02203 0.02208 Eigenvalues --- 0.02214 0.02218 0.02230 0.02237 0.02245 Eigenvalues --- 0.02256 0.02261 0.02332 0.02437 0.02491 Eigenvalues --- 0.02575 0.03066 0.04286 0.04461 0.05006 Eigenvalues --- 0.05351 0.05420 0.05611 0.05653 0.05757 Eigenvalues --- 0.05960 0.07042 0.08083 0.09572 0.12568 Eigenvalues --- 0.15674 0.15977 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16033 0.16073 0.16349 0.17902 Eigenvalues --- 0.18446 0.19126 0.20932 0.22014 0.22082 Eigenvalues --- 0.22392 0.22944 0.23309 0.23493 0.23718 Eigenvalues --- 0.23875 0.24501 0.24863 0.24978 0.24988 Eigenvalues --- 0.24999 0.25035 0.25226 0.25581 0.25978 Eigenvalues --- 0.26794 0.28928 0.29518 0.29635 0.30272 Eigenvalues --- 0.31079 0.33024 0.33837 0.34429 0.34463 Eigenvalues --- 0.34527 0.34599 0.34692 0.35122 0.35377 Eigenvalues --- 0.35391 0.35425 0.35456 0.35523 0.35560 Eigenvalues --- 0.35677 0.35923 0.36083 0.36243 0.36640 Eigenvalues --- 0.38560 0.39183 0.41447 0.42232 0.42283 Eigenvalues --- 0.43056 0.43128 0.44481 0.45161 0.46396 Eigenvalues --- 0.46674 0.46680 0.46929 0.47124 0.47413 Eigenvalues --- 0.47915 0.48205 0.49289 0.51186 0.51641 Eigenvalues --- 0.51981 0.53427 0.54364 0.56966 0.59882 Eigenvalues --- 0.62964 0.68694 1.23933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.49387748D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08302 0.94577 -0.16028 -0.18758 -0.48559 RFO-DIIS coefs: -0.07641 -0.03090 -0.08803 Iteration 1 RMS(Cart)= 0.03882183 RMS(Int)= 0.00044315 Iteration 2 RMS(Cart)= 0.00067432 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29198 0.00032 -0.00224 0.00113 -0.00111 3.29087 R2 3.23640 -0.00013 0.00125 -0.00077 0.00048 3.23688 R3 2.56930 -0.00001 0.00124 -0.00045 0.00079 2.57009 R4 2.54689 -0.00005 -0.00126 0.00045 -0.00081 2.54607 R5 2.66412 0.00006 -0.00089 0.00030 -0.00059 2.66353 R6 1.84168 -0.00027 0.00003 -0.00019 -0.00016 1.84152 R7 2.56807 0.00001 -0.00095 0.00048 -0.00047 2.56760 R8 2.54976 -0.00001 0.00099 -0.00044 0.00056 2.55032 R9 2.73364 0.00007 -0.00241 0.00119 -0.00122 2.73242 R10 2.50641 -0.00005 0.00040 -0.00009 0.00031 2.50673 R11 2.56821 0.00023 -0.00071 0.00049 -0.00023 2.56798 R12 2.50038 0.00014 -0.00183 0.00105 -0.00078 2.49960 R13 2.47012 -0.00007 0.00004 0.00015 0.00019 2.47031 R14 2.60594 0.00000 -0.00072 0.00045 -0.00028 2.60567 R15 2.20917 0.00036 -0.00066 0.00042 -0.00024 2.20893 R16 2.04375 -0.00004 -0.00001 0.00002 0.00001 2.04376 R17 2.04508 -0.00014 0.00061 -0.00048 0.00012 2.04521 R18 2.92746 0.00042 -0.00244 0.00208 -0.00036 2.92709 R19 2.06470 -0.00035 0.00126 -0.00103 0.00024 2.06493 R20 2.06471 -0.00012 0.00124 -0.00079 0.00045 2.06517 R21 2.95174 0.00018 -0.00199 0.00236 0.00037 2.95212 R22 2.87189 0.00027 -0.00042 0.00053 0.00011 2.87200 R23 2.88889 -0.00009 0.00012 -0.00025 -0.00013 2.88876 R24 2.83459 -0.00003 -0.00159 0.00130 -0.00029 2.83430 R25 2.06797 -0.00007 0.00112 -0.00081 0.00031 2.06828 R26 2.06476 0.00001 -0.00009 0.00005 -0.00005 2.06472 R27 2.06438 -0.00014 0.00059 -0.00056 0.00004 2.06441 R28 2.06547 0.00004 -0.00024 0.00024 -0.00000 2.06546 R29 2.59891 0.00006 0.00031 -0.00017 0.00014 2.59905 R30 2.04175 0.00002 -0.00007 0.00010 0.00003 2.04179 R31 2.76571 -0.00001 0.00011 -0.00014 -0.00003 2.76568 R32 2.69149 -0.00035 0.00168 -0.00129 0.00039 2.69188 R33 2.65313 0.00027 -0.00117 0.00091 -0.00026 2.65287 R34 2.65150 0.00039 -0.00165 0.00138 -0.00027 2.65123 R35 2.61446 -0.00014 0.00040 -0.00050 -0.00010 2.61436 R36 2.05158 -0.00012 0.00067 -0.00048 0.00019 2.05177 R37 2.65350 0.00032 -0.00133 0.00113 -0.00019 2.65330 R38 2.04987 -0.00002 0.00020 -0.00006 0.00013 2.05000 R39 2.65115 0.00025 -0.00097 0.00076 -0.00021 2.65095 R40 2.61730 -0.00016 0.00054 -0.00058 -0.00004 2.61726 R41 2.05000 0.00003 -0.00002 0.00013 0.00011 2.05011 R42 2.04950 -0.00000 0.00014 -0.00007 0.00008 2.04957 R43 2.63752 0.00015 -0.00054 0.00036 -0.00018 2.63734 R44 2.63821 -0.00010 -0.00005 -0.00015 -0.00020 2.63801 R45 2.62006 0.00008 -0.00002 0.00017 0.00015 2.62022 R46 2.04551 0.00003 -0.00031 0.00020 -0.00012 2.04540 R47 2.61987 0.00017 -0.00042 0.00041 -0.00001 2.61986 R48 2.62874 -0.00020 0.00053 -0.00047 0.00006 2.62880 R49 2.04782 0.00004 -0.00012 0.00009 -0.00002 2.04780 R50 2.61793 0.00004 -0.00039 0.00015 -0.00025 2.61769 R51 2.04856 -0.00005 0.00031 -0.00021 0.00009 2.04865 A1 1.55984 -0.00003 -0.00066 0.00078 0.00012 1.55996 A2 1.85778 -0.00003 0.00368 -0.00256 0.00112 1.85890 A3 1.91437 0.00006 0.00059 -0.00060 -0.00002 1.91435 A4 2.11492 -0.00013 0.00429 -0.00053 0.00374 2.11866 A5 2.25123 0.00007 -0.00436 0.00097 -0.00342 2.24780 A6 1.77584 0.00008 -0.00173 0.00165 -0.00008 1.77576 A7 1.77925 0.00003 -0.00089 0.00108 0.00019 1.77944 A8 1.95485 -0.00022 0.00058 -0.00057 0.00002 1.95487 A9 2.02256 -0.00011 0.00176 -0.00181 -0.00005 2.02251 A10 2.11379 0.00004 -0.00102 0.00084 -0.00018 2.11361 A11 2.14680 0.00007 -0.00074 0.00097 0.00023 2.14702 A12 1.93272 -0.00007 0.00029 -0.00032 -0.00003 1.93270 A13 2.14066 -0.00015 0.00048 -0.00092 -0.00046 2.14020 A14 2.20970 0.00022 -0.00071 0.00121 0.00049 2.21019 A15 1.96329 -0.00011 0.00257 -0.00005 0.00252 1.96580 A16 1.89109 -0.00002 -0.00431 0.00078 -0.00353 1.88756 A17 1.86919 0.00014 0.00276 0.00033 0.00309 1.87228 A18 1.93301 0.00015 -0.00096 0.00076 -0.00019 1.93282 A19 1.91074 -0.00006 -0.00233 -0.00006 -0.00241 1.90833 A20 1.89430 -0.00010 0.00242 -0.00185 0.00058 1.89487 A21 1.91260 -0.00001 -0.00148 0.00112 -0.00037 1.91224 A22 1.93002 -0.00012 0.00013 0.00019 0.00031 1.93033 A23 1.86503 0.00007 0.00087 -0.00105 -0.00017 1.86485 A24 1.90740 -0.00001 -0.00181 0.00073 -0.00108 1.90632 A25 1.91880 0.00015 0.00310 -0.00022 0.00289 1.92169 A26 1.92968 -0.00008 -0.00073 -0.00079 -0.00152 1.92816 A27 1.93939 -0.00005 0.00082 -0.00076 0.00005 1.93943 A28 1.93106 -0.00046 -0.00257 0.00166 -0.00091 1.93014 A29 1.87986 0.00021 -0.00074 0.00001 -0.00073 1.87913 A30 1.91991 0.00042 -0.00265 0.00234 -0.00032 1.91959 A31 1.90464 -0.00014 0.00263 -0.00183 0.00080 1.90544 A32 1.88764 0.00002 0.00273 -0.00156 0.00117 1.88881 A33 1.92408 0.00005 -0.00112 0.00048 -0.00064 1.92345 A34 1.93348 -0.00008 0.00116 -0.00092 0.00024 1.93372 A35 1.93235 -0.00001 0.00028 0.00007 0.00035 1.93270 A36 1.89356 0.00002 -0.00024 0.00017 -0.00007 1.89349 A37 1.89048 0.00001 -0.00099 0.00060 -0.00039 1.89009 A38 1.88868 0.00002 0.00089 -0.00037 0.00051 1.88919 A39 1.98714 0.00009 0.00076 -0.00059 0.00016 1.98730 A40 2.13979 0.00001 0.00401 -0.00117 0.00282 2.14261 A41 2.15622 -0.00010 -0.00470 0.00177 -0.00296 2.15327 A42 1.93251 -0.00009 0.00061 -0.00089 -0.00028 1.93222 A43 2.10159 0.00005 -0.00052 0.00041 -0.00011 2.10148 A44 2.24897 0.00004 -0.00008 0.00047 0.00039 2.24936 A45 1.99041 0.00025 -0.00128 0.00125 -0.00003 1.99039 A46 2.08923 -0.00017 0.00009 -0.00039 -0.00030 2.08892 A47 2.20350 -0.00008 0.00120 -0.00087 0.00033 2.20383 A48 2.11581 -0.00005 0.00102 -0.00072 0.00030 2.11611 A49 2.09738 -0.00010 0.00006 -0.00027 -0.00021 2.09717 A50 2.06999 0.00016 -0.00109 0.00100 -0.00009 2.06990 A51 2.11161 -0.00007 0.00059 -0.00054 0.00005 2.11166 A52 2.09666 0.00007 -0.00071 0.00072 0.00001 2.09666 A53 2.07487 -0.00000 0.00011 -0.00017 -0.00006 2.07481 A54 2.09297 -0.00016 0.00125 -0.00095 0.00030 2.09327 A55 2.10064 -0.00002 0.00087 -0.00067 0.00020 2.10084 A56 2.08957 0.00018 -0.00212 0.00161 -0.00051 2.08907 A57 2.09707 -0.00027 0.00109 -0.00090 0.00019 2.09727 A58 2.09854 -0.00004 0.00147 -0.00108 0.00040 2.09893 A59 2.08758 0.00030 -0.00257 0.00197 -0.00059 2.08699 A60 2.09360 -0.00018 0.00189 -0.00139 0.00050 2.09410 A61 2.08959 0.00017 -0.00211 0.00157 -0.00053 2.08905 A62 2.10000 0.00001 0.00021 -0.00018 0.00003 2.10004 A63 2.11062 -0.00005 -0.00009 -0.00008 -0.00017 2.11045 A64 2.08056 0.00004 -0.00102 0.00079 -0.00023 2.08034 A65 2.09198 0.00000 0.00111 -0.00071 0.00040 2.09238 A66 2.10398 0.00013 -0.00062 0.00043 -0.00020 2.10378 A67 2.13629 0.00004 -0.00007 0.00026 0.00018 2.13647 A68 2.04248 -0.00017 0.00071 -0.00062 0.00008 2.04256 A69 2.09256 0.00008 -0.00043 0.00037 -0.00006 2.09250 A70 2.08937 0.00000 -0.00037 0.00007 -0.00029 2.08907 A71 2.10125 -0.00008 0.00080 -0.00044 0.00036 2.10160 A72 2.06943 0.00002 0.00042 -0.00012 0.00030 2.06973 A73 2.07459 0.00009 -0.00062 0.00044 -0.00018 2.07441 A74 2.13917 -0.00010 0.00020 -0.00032 -0.00012 2.13905 A75 2.06163 0.00005 -0.00008 0.00018 0.00010 2.06173 A76 2.10130 -0.00004 -0.00035 0.00002 -0.00033 2.10097 A77 2.12025 -0.00001 0.00043 -0.00020 0.00023 2.12048 A78 2.08125 -0.00003 0.00007 -0.00020 -0.00013 2.08111 A79 2.11991 -0.00000 0.00049 -0.00020 0.00029 2.12020 A80 2.08202 0.00004 -0.00056 0.00040 -0.00016 2.08186 A81 2.08026 -0.00010 0.00026 -0.00038 -0.00012 2.08014 A82 2.05349 -0.00008 0.00023 -0.00026 -0.00003 2.05346 A83 2.14928 0.00018 -0.00047 0.00059 0.00012 2.14941 A84 3.13547 0.00051 0.00446 -0.00068 0.00378 3.13925 A85 3.14094 0.00008 -0.00083 0.00133 0.00050 3.14144 D1 0.00006 -0.00000 -0.00066 0.00004 -0.00062 -0.00056 D2 3.13240 0.00008 0.00324 0.00081 0.00409 3.13649 D3 0.00430 0.00001 0.00005 0.00055 0.00061 0.00491 D4 -3.12213 0.00001 -0.00007 0.00079 0.00072 -3.12141 D5 1.25519 -0.00022 0.01545 -0.00566 0.00979 1.26499 D6 -0.84854 -0.00013 0.01857 -0.00741 0.01117 -0.83737 D7 -2.94966 -0.00001 0.01885 -0.00591 0.01294 -2.93672 D8 0.00608 0.00002 -0.00112 -0.00003 -0.00116 0.00493 D9 3.07595 -0.00002 0.00478 -0.00211 0.00275 3.07870 D10 -0.00799 -0.00002 0.00161 -0.00042 0.00119 -0.00680 D11 -3.13509 0.00004 -0.00166 0.00229 0.00062 -3.13448 D12 -3.07062 0.00004 -0.00550 0.00196 -0.00348 -3.07410 D13 0.08546 0.00010 -0.00876 0.00467 -0.00406 0.08140 D14 -1.51497 0.00020 0.02411 0.00473 0.02883 -1.48614 D15 2.62536 0.00010 0.02665 0.00325 0.02990 2.65526 D16 0.58508 0.00016 0.02455 0.00484 0.02941 0.61448 D17 1.53971 0.00014 0.03167 0.00212 0.03378 1.57349 D18 -0.60315 0.00004 0.03422 0.00064 0.03486 -0.56830 D19 -2.64344 0.00010 0.03211 0.00223 0.03436 -2.60907 D20 -0.00250 -0.00003 0.00031 0.00049 0.00080 -0.00170 D21 3.13036 -0.00001 0.00086 -0.00041 0.00045 3.13080 D22 -0.00204 0.00002 0.00061 -0.00073 -0.00013 -0.00217 D23 -3.13471 -0.00000 0.00005 0.00019 0.00024 -3.13448 D24 0.00590 0.00000 -0.00131 0.00066 -0.00064 0.00527 D25 3.13230 -0.00006 0.00213 -0.00220 -0.00004 3.13226 D26 -0.00443 -0.00001 0.00108 -0.00063 0.00045 -0.00398 D27 -3.13667 -0.00009 -0.00297 -0.00139 -0.00433 -3.14100 D28 0.00792 0.00002 -0.00106 0.00109 0.00004 0.00796 D29 3.13948 0.00003 -0.00023 0.00034 0.00012 3.13960 D30 1.05212 0.00015 0.03097 0.00015 0.03111 1.08323 D31 -3.11364 -0.00000 0.02905 0.00154 0.03059 -3.08305 D32 -0.99274 -0.00001 0.02897 0.00088 0.02985 -0.96289 D33 -3.11194 0.00016 0.02654 0.00166 0.02819 -3.08376 D34 -0.99452 0.00000 0.02462 0.00305 0.02767 -0.96685 D35 1.12638 -0.00000 0.02453 0.00239 0.02692 1.15331 D36 -1.02378 0.00009 0.02744 -0.00020 0.02725 -0.99653 D37 1.09364 -0.00007 0.02552 0.00120 0.02673 1.12037 D38 -3.06864 -0.00008 0.02544 0.00054 0.02599 -3.04265 D39 -1.01550 -0.00010 0.00757 -0.00093 0.00665 -1.00886 D40 1.12258 0.00007 0.00294 0.00270 0.00564 1.12822 D41 -3.10076 -0.00003 0.00435 0.00175 0.00610 -3.09466 D42 -3.12234 -0.00001 0.01050 -0.00290 0.00760 -3.11474 D43 -0.98425 0.00017 0.00587 0.00072 0.00659 -0.97766 D44 1.07559 0.00006 0.00728 -0.00023 0.00705 1.08264 D45 1.04654 -0.00014 0.00828 -0.00260 0.00568 1.05221 D46 -3.09856 0.00004 0.00365 0.00102 0.00467 -3.09390 D47 -1.03872 -0.00007 0.00505 0.00007 0.00513 -1.03359 D48 -0.00911 -0.00010 0.00858 -0.00132 0.00726 -0.00185 D49 -3.11778 -0.00017 0.00827 -0.00374 0.00453 -3.11325 D50 2.06520 0.00001 0.00900 -0.00071 0.00829 2.07349 D51 -1.04347 -0.00006 0.00868 -0.00312 0.00557 -1.03791 D52 -2.11045 0.00004 0.00830 -0.00045 0.00785 -2.10260 D53 1.06406 -0.00003 0.00799 -0.00287 0.00512 1.06919 D54 1.01367 -0.00013 -0.00775 0.00519 -0.00256 1.01111 D55 3.10982 -0.00013 -0.00802 0.00512 -0.00291 3.10692 D56 -1.07791 -0.00017 -0.00597 0.00409 -0.00188 -1.07979 D57 -1.13085 0.00020 -0.00318 0.00197 -0.00121 -1.13206 D58 0.96531 0.00020 -0.00346 0.00190 -0.00156 0.96375 D59 3.06076 0.00016 -0.00140 0.00087 -0.00053 3.06023 D60 3.08407 0.00000 -0.00652 0.00359 -0.00293 3.08115 D61 -1.10296 0.00000 -0.00680 0.00352 -0.00328 -1.10624 D62 0.99249 -0.00003 -0.00474 0.00249 -0.00225 0.99024 D63 2.28039 0.00001 -0.02695 0.00044 -0.02651 2.25388 D64 -0.87136 0.00010 -0.02260 0.00127 -0.02133 -0.89269 D65 -1.85338 -0.00008 -0.02952 0.00222 -0.02729 -1.88068 D66 1.27805 0.00001 -0.02517 0.00305 -0.02212 1.25594 D67 0.22531 0.00001 -0.02622 0.00041 -0.02581 0.19951 D68 -2.92644 0.00009 -0.02187 0.00124 -0.02063 -2.94707 D69 -0.00777 -0.00002 0.00055 -0.00104 -0.00050 -0.00827 D70 -3.13855 -0.00003 -0.00034 -0.00024 -0.00058 -3.13913 D71 3.11704 -0.00002 0.00067 -0.00130 -0.00063 3.11641 D72 -0.01374 -0.00003 -0.00022 -0.00050 -0.00071 -0.01446 D73 3.01105 -0.00003 0.00420 -0.00166 0.00254 3.01359 D74 -0.13329 -0.00001 0.00415 -0.00140 0.00275 -0.13054 D75 -0.14191 -0.00002 0.00513 -0.00249 0.00263 -0.13927 D76 2.99693 0.00001 0.00508 -0.00223 0.00284 2.99978 D77 3.13424 0.00002 -0.00044 0.00037 -0.00007 3.13417 D78 -0.01842 0.00002 -0.00143 0.00098 -0.00045 -0.01887 D79 -0.00464 -0.00000 -0.00039 0.00011 -0.00028 -0.00492 D80 3.12588 0.00000 -0.00138 0.00073 -0.00065 3.12523 D81 -3.13526 -0.00002 0.00060 -0.00058 0.00002 -3.13524 D82 -0.00075 -0.00001 0.00078 -0.00053 0.00025 -0.00050 D83 0.00365 -0.00000 0.00056 -0.00033 0.00023 0.00388 D84 3.13816 0.00001 0.00073 -0.00028 0.00045 3.13862 D85 0.00230 0.00001 -0.00021 0.00025 0.00005 0.00235 D86 3.13921 0.00000 -0.00008 0.00023 0.00015 3.13936 D87 -3.12836 0.00001 0.00078 -0.00036 0.00042 -3.12794 D88 0.00855 -0.00000 0.00091 -0.00038 0.00053 0.00907 D89 3.14136 -0.00001 0.00076 -0.00031 0.00045 -3.14138 D90 0.00110 -0.00001 0.00064 -0.00041 0.00024 0.00134 D91 0.00442 -0.00001 0.00062 -0.00028 0.00034 0.00476 D92 -3.13584 -0.00000 0.00051 -0.00038 0.00013 -3.13571 D93 3.14085 0.00001 -0.00059 0.00009 -0.00050 3.14036 D94 0.00146 0.00000 -0.00087 0.00028 -0.00059 0.00087 D95 -0.00208 0.00000 -0.00047 0.00019 -0.00028 -0.00236 D96 -3.14147 0.00000 -0.00075 0.00038 -0.00037 3.14134 D97 -0.00033 0.00000 -0.00013 0.00018 0.00005 -0.00028 D98 -3.13480 -0.00001 -0.00030 0.00012 -0.00017 -3.13498 D99 3.13905 0.00001 0.00015 -0.00001 0.00014 3.13919 D100 0.00458 -0.00001 -0.00002 -0.00007 -0.00009 0.00450 D101 -3.11321 -0.00003 -0.00324 -0.00047 -0.00372 -3.11693 D102 0.02356 -0.00003 -0.00352 0.00016 -0.00337 0.02019 D103 -0.00282 0.00004 -0.00296 0.00183 -0.00113 -0.00395 D104 3.13395 0.00004 -0.00324 0.00246 -0.00078 3.13317 D105 -0.00955 0.00002 0.00287 0.00285 0.00572 -0.00383 D106 3.11328 0.00002 0.00416 -0.00035 0.00382 3.11709 D107 -3.11931 -0.00005 0.00259 0.00049 0.00309 -3.11623 D108 0.00351 -0.00005 0.00388 -0.00270 0.00118 0.00469 D109 3.14138 -0.00001 0.00134 -0.00077 0.00057 -3.14124 D110 0.00058 -0.00001 0.00026 0.00001 0.00027 0.00085 D111 0.00464 -0.00002 0.00162 -0.00141 0.00022 0.00486 D112 -3.13616 -0.00001 0.00054 -0.00063 -0.00008 -3.13624 D113 -3.13961 -0.00001 0.00064 -0.00033 0.00031 -3.13930 D114 -0.00010 0.00000 -0.00044 0.00026 -0.00018 -0.00028 D115 0.00119 -0.00001 0.00172 -0.00111 0.00061 0.00180 D116 3.14070 -0.00000 0.00065 -0.00052 0.00012 3.14082 D117 -0.00058 0.00001 -0.00088 0.00030 -0.00057 -0.00116 D118 3.13739 0.00001 -0.00086 -0.00004 -0.00090 3.13649 D119 -3.14007 -0.00001 0.00021 -0.00029 -0.00008 -3.14015 D120 -0.00210 -0.00000 0.00023 -0.00063 -0.00041 -0.00250 D121 3.12127 0.00002 -0.00070 -0.00150 -0.00221 3.11907 D122 -0.00182 0.00002 -0.00198 0.00164 -0.00033 -0.00215 D123 -0.01678 0.00002 -0.00072 -0.00117 -0.00189 -0.01867 D124 -3.13987 0.00002 -0.00200 0.00198 -0.00001 -3.13989 Item Value Threshold Converged? Maximum Force 0.000508 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.208282 0.000006 NO RMS Displacement 0.038948 0.000004 NO Predicted change in Energy=-1.883587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888654 8.139899 6.749954 2 9 0 -1.922800 10.857173 2.907767 3 9 0 2.386459 9.400491 -0.054397 4 8 0 1.160085 8.397312 4.466079 5 7 0 1.098285 11.270438 4.983954 6 7 0 2.282147 11.045225 5.611539 7 7 0 2.433357 12.844853 4.226456 8 7 0 -0.467149 7.323358 6.519626 9 7 0 3.592792 3.964939 12.044898 10 6 0 3.037998 12.017830 5.119262 11 6 0 1.213345 12.337423 4.165637 12 6 0 -0.029774 10.383822 5.163190 13 6 0 0.009406 9.168034 4.204245 14 6 0 -1.282376 8.312774 4.404937 15 6 0 -1.270816 7.077779 3.504121 16 6 0 -1.423615 7.899376 5.839753 17 6 0 -2.140453 7.415857 8.110072 18 6 0 -0.849664 7.044135 7.814605 19 6 0 2.837449 4.491095 11.324492 20 6 0 0.094347 6.394862 8.725225 21 6 0 -0.202581 6.232682 10.087685 22 6 0 0.689980 5.610331 10.942070 23 6 0 1.914926 5.132883 10.449160 24 6 0 2.224301 5.293307 9.090316 25 6 0 1.322490 5.916862 8.244075 26 6 0 0.114895 9.641820 2.764042 27 6 0 1.215793 9.291422 1.981097 28 6 0 1.312697 9.755279 0.678027 29 6 0 0.349103 10.568767 0.102056 30 6 0 -0.751830 10.928075 0.872779 31 6 0 -0.846744 10.464365 2.174624 32 1 0 4.067887 12.135514 5.427722 33 1 0 0.389986 12.705307 3.567250 34 1 0 1.002210 7.943219 5.313724 35 1 0 -2.140143 8.940330 4.143576 36 1 0 -2.687227 7.292266 9.033744 37 1 0 -1.139236 6.606792 10.489646 38 1 0 0.451108 5.492203 11.993644 39 1 0 3.170327 4.925341 8.707463 40 1 0 1.560678 6.034552 7.192530 41 1 0 1.991346 8.661706 2.397650 42 1 0 0.460995 10.911704 -0.919787 43 1 0 -1.535041 11.565607 0.478561 44 1 0 -0.944640 10.963075 5.016519 45 1 0 -0.003658 10.030361 6.196960 46 1 0 -0.386606 6.469519 3.708989 47 1 0 -2.159456 6.465501 3.674004 48 1 0 -1.251286 7.367545 2.450416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804045 0.000000 3 F 8.701442 5.428264 0.000000 4 O 4.655602 4.240687 4.790100 0.000000 5 N 5.367934 3.688942 5.526398 2.920081 0.000000 6 N 6.039378 5.002731 5.900751 3.095569 1.358717 7 N 7.538463 4.966479 5.494682 4.632414 2.198863 8 N 2.565829 5.258545 7.461591 2.831664 4.515342 9 N 9.352853 12.704794 13.318911 9.110570 10.461826 10 C 7.267923 5.554039 5.834528 4.130540 2.083120 11 C 6.412823 3.689008 5.273561 3.951908 1.349569 12 C 3.965628 2.982372 5.833381 2.418254 1.445936 13 C 3.992048 2.875320 4.882668 1.409479 2.492731 14 C 2.847652 3.020865 5.876149 2.444687 3.840649 15 C 3.779013 3.881307 5.606576 2.928448 5.037950 16 C 1.741453 4.194555 7.177117 2.968236 4.296095 17 C 1.712881 6.241314 9.544121 5.013531 5.926199 18 C 2.547874 6.306182 8.828708 4.133135 5.446901 19 C 8.187088 11.577053 12.400994 8.069071 9.443866 20 C 3.980596 7.604203 9.558730 4.825549 6.227057 21 C 4.689660 8.711847 10.936176 6.176158 7.288299 22 C 6.064583 9.945149 11.754388 7.065885 8.228163 23 C 6.767618 10.216078 11.347226 6.857372 8.258630 24 C 6.302594 9.294028 10.026018 5.670183 7.338680 25 C 4.990794 7.963338 9.062688 4.522417 6.272115 26 C 5.211964 2.376961 3.627924 2.353327 2.923604 27 C 6.396444 3.627817 2.350657 2.641528 3.598259 28 C 7.558380 4.080975 1.347324 4.026997 4.569758 29 C 7.783124 3.621703 2.353756 4.941417 4.988641 30 C 6.846980 2.348909 3.611374 4.792910 4.521272 31 C 5.523240 1.360034 4.068656 3.681146 3.510730 32 H 8.130603 6.623644 6.353044 4.832622 3.124712 33 H 6.459260 3.033067 5.293773 4.467636 2.137191 34 H 4.152139 4.778644 5.732059 0.974488 3.344902 35 H 2.827396 2.291014 6.190706 3.360116 4.077138 36 H 2.444330 7.128850 10.619849 6.073426 6.823251 37 H 4.404109 8.727233 11.463512 6.691502 7.554385 38 H 6.757262 10.815336 12.813102 8.099787 9.107283 39 H 7.132775 9.734631 9.869731 5.838236 7.643176 40 H 4.942157 7.331540 8.033020 3.629965 5.701414 41 H 6.559668 4.516728 2.591225 2.244838 3.780478 42 H 8.816348 4.509504 2.596166 5.984851 5.948865 43 H 7.273109 2.559938 4.511090 5.762126 5.226864 44 H 3.841134 2.326982 6.265147 3.363925 2.066174 45 H 3.493258 3.896859 6.722265 2.648980 2.055104 46 H 4.277603 4.717346 5.517567 2.584922 5.184521 47 H 3.577263 4.464292 6.571185 3.921559 5.951157 48 H 4.665140 3.582960 4.862113 3.307268 5.212665 6 7 8 9 10 6 N 0.000000 7 N 2.275956 0.000000 8 N 4.715458 6.645184 0.000000 9 N 9.655897 11.888027 7.634836 0.000000 10 C 1.326502 1.358918 6.023715 10.635849 0.000000 11 C 2.214214 1.322730 5.788451 11.740656 2.083483 12 C 2.446109 3.605712 3.376041 10.083796 3.476081 13 C 3.266447 4.403979 2.998487 10.069195 4.258047 14 C 4.650591 5.863298 2.472944 10.051862 5.736142 15 C 5.727599 6.892155 3.130410 10.309671 6.751197 16 C 4.866325 6.475855 1.307230 8.896513 6.114471 17 C 6.242946 8.091737 2.310415 7.762846 7.545824 18 C 5.538092 7.569766 1.378859 6.863835 6.864141 19 C 8.712222 10.969533 6.482963 1.168918 9.756887 20 C 6.008942 8.204405 2.458057 5.400358 7.299713 21 C 7.026402 9.220790 3.740402 4.835101 8.285802 22 C 7.777380 10.023828 4.881743 3.514237 8.970749 23 C 7.648087 9.922968 5.090550 2.593397 8.779044 24 C 6.722337 8.984803 4.239512 3.516657 7.851789 25 C 5.843911 8.085316 2.855654 4.838443 7.066062 26 C 3.843795 4.215844 4.451792 11.421778 4.442636 27 C 4.170497 4.376182 5.225306 11.631923 4.538922 28 C 5.190697 4.836599 6.573156 12.958882 5.274502 29 C 5.858163 5.151248 7.237690 14.027242 5.873865 30 C 5.628018 5.006656 6.705365 13.862801 5.795083 31 C 4.683987 4.542664 5.374854 12.624354 5.116187 32 H 2.100330 2.148927 6.701914 10.524782 1.081512 33 H 3.242725 2.151602 6.198111 12.590572 3.145367 34 H 3.368884 5.220761 1.999361 8.236901 4.559025 35 H 5.112939 6.014072 3.325526 10.956822 6.102140 36 H 7.105693 8.953302 3.354177 7.718600 8.392397 37 H 7.429769 9.534378 4.089770 5.638287 8.693080 38 H 8.655636 10.877499 5.844758 3.493614 9.825118 39 H 6.915677 9.129140 4.875279 3.498474 7.949597 40 H 5.303480 7.479262 2.495176 5.653164 6.502349 41 H 4.011834 4.586788 4.982576 10.848670 4.445922 42 H 6.781788 5.840471 8.311592 15.038243 6.658422 43 H 6.417880 5.606369 7.458656 14.759572 6.530950 44 H 3.282217 3.946663 3.966720 10.906892 4.121222 45 H 2.568574 4.212278 2.765285 9.160905 3.789873 46 H 5.628412 6.990339 2.938573 9.570575 6.670872 47 H 6.667514 7.880054 3.420144 10.460068 7.741489 48 H 6.000265 6.836067 4.144309 11.273726 6.866283 11 12 13 14 15 11 C 0.000000 12 C 2.521312 0.000000 13 C 3.390573 1.548952 0.000000 14 C 4.741696 2.536375 1.562193 0.000000 15 C 5.854273 3.901617 2.549178 1.528665 0.000000 16 C 5.427014 2.927969 2.517524 1.499848 2.480635 17 C 7.143412 4.684858 4.790355 3.907529 4.699505 18 C 6.752027 4.342318 4.275938 3.663676 4.331140 19 C 10.744849 8.994822 8.976051 8.913945 9.204725 20 C 7.573376 5.349326 5.304427 4.923275 5.439666 21 C 8.622259 6.443017 6.578456 6.147061 6.722992 22 C 9.562830 7.529921 7.649753 7.343535 7.830786 23 C 9.585420 7.700370 7.675442 7.541027 7.884487 24 C 8.654136 6.812967 6.617625 6.585343 6.826841 25 C 7.607179 5.592333 5.349255 5.221561 5.526312 26 C 3.230686 2.515434 1.519798 2.532048 3.007028 27 C 3.748379 3.587547 2.532387 3.615743 3.661016 28 C 4.340595 4.723768 3.804949 4.764985 4.672296 29 C 4.515279 5.078664 4.348034 5.125037 5.136651 30 C 4.085473 4.384656 3.843943 4.426897 4.692344 31 C 3.422929 3.099267 2.555940 3.129443 3.662836 32 H 3.127625 4.464217 5.174370 6.654678 7.601492 33 H 1.082278 2.848248 3.614264 4.774186 5.867821 34 H 4.546615 2.654090 1.927893 2.486322 3.031550 35 H 4.773531 2.752624 2.162427 1.094487 2.152610 36 H 8.022876 5.621473 5.840753 4.943774 5.712177 37 H 8.852562 6.623291 6.883720 6.320961 7.002621 38 H 10.426684 8.415122 8.624475 8.279437 8.806309 39 H 8.910495 7.252415 6.947721 7.057832 7.171576 40 H 7.000636 5.056076 4.599456 4.587366 4.765505 41 H 4.152344 3.833904 2.729146 3.855932 3.791412 42 H 5.334815 6.125531 5.431393 6.176282 6.104843 43 H 4.663031 5.060455 4.691951 5.105016 5.418896 44 H 2.696244 1.092715 2.189102 2.740838 4.182017 45 H 3.306040 1.092838 2.171334 2.792234 4.192232 46 H 6.099235 4.190918 2.772018 2.164333 1.092601 47 H 6.789473 4.701750 3.505538 2.171624 1.092440 48 H 5.806554 4.236645 2.811942 2.171307 1.092996 16 17 18 19 20 16 C 0.000000 17 C 2.429402 0.000000 18 C 2.227307 1.375360 0.000000 19 C 7.736627 6.608043 5.694920 0.000000 20 C 3.590782 2.532819 1.463537 4.231445 0.000000 21 C 4.723739 3.011013 2.498812 3.715454 1.403840 22 C 5.978348 4.392208 3.769262 2.451644 2.425834 23 C 6.328188 5.208589 4.270447 1.424481 2.806965 24 C 5.537603 4.951482 3.760598 2.451741 2.425576 25 C 4.153578 3.775833 2.484641 3.717107 1.402970 26 C 3.855272 6.214623 5.760775 10.354881 6.788141 27 C 4.877858 7.235086 6.583785 10.628825 7.425022 28 C 6.129861 8.522466 7.934536 11.974294 8.805349 29 C 6.571860 8.959188 8.564081 13.002808 9.583601 30 C 5.856206 8.163477 7.955094 12.788899 9.106423 31 C 4.510556 6.796810 6.596011 11.531405 7.768968 32 H 6.947750 8.247039 7.470051 9.732575 7.721245 33 H 5.616973 7.417455 7.185097 11.560197 8.155600 34 H 2.482590 4.239576 3.239166 7.170397 3.854862 35 H 2.115187 4.249366 4.328666 9.804981 5.697706 36 H 3.488105 1.080466 2.219123 6.604250 2.938992 37 H 4.834578 2.705438 2.725979 4.581175 2.163290 38 H 6.868729 5.049630 4.643799 2.672939 3.409493 39 H 6.178426 5.896094 4.631070 2.673615 3.409026 40 H 3.770090 4.055645 2.686258 4.591896 2.151535 41 H 4.908277 7.159307 6.327028 9.889307 6.983938 42 H 7.636574 10.026307 9.641863 14.028333 10.656573 43 H 6.495849 8.707865 8.644709 13.667538 9.869092 44 H 3.208330 4.856212 4.816264 9.797002 5.975162 45 H 2.585531 3.880918 3.500007 8.065168 4.429287 46 H 2.767677 4.831259 4.171414 8.503210 5.039793 47 H 2.699617 4.536765 4.381204 9.348652 5.531677 48 H 3.435134 5.729280 5.388916 10.185329 6.490768 21 22 23 24 25 21 C 0.000000 22 C 1.383460 0.000000 23 C 2.413309 1.404068 0.000000 24 C 2.786921 2.425621 1.402821 0.000000 25 C 2.413396 2.788048 2.414127 1.384995 0.000000 26 C 8.084476 9.135851 9.090196 7.961213 6.735306 27 C 8.779774 9.701853 9.459933 8.218456 7.115049 28 C 10.161024 11.086882 10.826092 9.565920 8.484021 29 C 10.900402 11.925107 11.792506 10.589413 9.427628 30 C 10.356779 11.478146 11.506647 10.398841 9.151560 31 C 8.996589 10.138603 10.223476 9.165040 7.888193 32 H 8.648444 9.186747 8.881832 7.976792 7.358035 33 H 9.206632 10.238001 10.345421 9.423732 8.296098 34 H 5.212308 6.100667 5.924842 4.772651 3.577102 35 H 6.813071 8.081956 8.408367 7.537864 6.159974 36 H 2.899478 4.228018 5.276945 5.303032 4.311977 37 H 1.085750 2.131585 3.391453 3.872563 3.402747 38 H 2.146696 1.084815 2.158079 3.407798 3.872843 39 H 3.871778 3.408050 2.156992 1.084869 2.147637 40 H 3.395623 3.872612 3.397667 2.142763 1.084587 41 H 8.357638 9.165782 8.791204 7.496144 6.493244 42 H 11.979066 12.994639 12.835952 11.613691 10.472201 43 H 11.070266 12.243409 12.356985 11.297643 10.018833 44 H 6.974524 8.150829 8.466513 7.667091 6.404784 45 H 5.440558 6.521800 6.763687 5.981220 4.782282 46 H 6.385743 7.363064 7.246624 6.095818 4.877852 47 H 6.709610 7.853368 8.017431 7.065961 5.771524 48 H 7.792019 8.886197 8.888111 7.776275 6.503482 26 27 28 29 30 26 C 0.000000 27 C 1.395621 0.000000 28 C 2.408124 1.386559 0.000000 29 C 2.828472 2.431780 1.386369 0.000000 30 C 2.445923 2.789004 2.382363 1.391104 0.000000 31 C 1.395974 2.380611 2.721359 2.395097 1.385221 32 H 5.379577 5.301181 5.984663 6.681823 6.740555 33 H 3.178957 3.853888 4.231037 4.071123 3.423809 34 H 3.189584 3.601343 4.986948 5.872098 5.630987 35 H 2.735032 4.007728 4.959463 5.018170 4.071444 36 H 7.258199 8.304819 9.585606 9.986481 9.141456 37 H 8.394593 9.227611 10.592111 11.216702 10.550246 38 H 10.125113 10.736383 12.122679 12.930266 12.436616 39 H 8.179553 8.253900 9.552535 10.670548 10.620659 40 H 5.891874 6.155094 7.506268 8.503049 8.320668 41 H 2.148472 1.082377 2.147922 3.406405 3.871263 42 H 3.911904 3.407369 2.148424 1.083647 2.164372 43 H 3.412722 3.872547 3.380339 2.164589 1.084101 44 H 2.818152 4.083587 5.037544 5.097175 4.148371 45 H 3.456869 4.450460 5.680412 6.128798 5.450922 46 H 3.347823 3.676469 4.782319 5.509543 5.296810 47 H 4.011198 4.716362 5.643967 5.990699 5.453699 48 H 2.671543 3.163549 3.926404 4.280638 3.926292 31 32 33 34 35 31 C 0.000000 32 H 6.126090 0.000000 33 H 2.913885 4.160887 0.000000 34 H 4.430435 5.194874 5.109058 0.000000 35 H 2.805768 7.099145 4.572609 3.498265 0.000000 36 H 7.777989 9.060465 8.285699 5.279606 5.189332 37 H 9.170932 9.127101 9.351469 5.758645 6.835190 38 H 11.082417 10.016288 11.092192 7.136703 8.956994 39 H 9.460213 7.971757 9.730363 5.032473 8.071573 40 H 7.113248 6.828059 7.681937 2.735838 5.606759 41 H 3.369581 5.055759 4.503668 3.161978 4.493895 42 H 3.389052 7.402584 4.832759 6.925423 6.024108 43 H 2.136146 7.497453 3.813744 6.552720 4.548688 44 H 2.886981 5.164217 2.630015 3.605286 2.506542 45 H 4.132594 4.647674 3.771693 2.479524 3.157391 46 H 4.304044 7.409457 6.285558 2.583752 3.060828 47 H 4.467915 8.602579 6.741382 3.855964 2.519057 48 H 3.135284 7.738959 5.694980 3.688926 2.475986 36 37 38 39 40 36 H 0.000000 37 H 2.232890 0.000000 38 H 4.674439 2.456321 0.000000 39 H 6.326115 4.957397 4.302845 0.000000 40 H 4.797563 4.299763 4.957417 2.473124 0.000000 41 H 8.234207 8.916480 10.222583 7.427258 5.484368 42 H 11.049182 12.299112 14.004564 11.655941 9.529198 43 H 9.632245 11.178924 13.169213 11.573610 9.233279 44 H 5.713978 6.997870 8.975457 8.185979 5.941547 45 H 4.769282 5.606917 7.375856 6.514448 4.405088 46 H 5.858566 6.823680 8.384058 6.326215 4.014495 47 H 5.448752 6.893024 8.773755 7.490954 5.138593 48 H 6.738531 8.075922 9.873614 8.041496 5.672006 41 42 43 44 45 41 H 0.000000 42 H 4.290670 0.000000 43 H 4.954891 2.523317 0.000000 44 H 4.557937 6.100670 4.615700 0.000000 45 H 4.504222 7.186150 6.115734 1.774498 0.000000 46 H 3.489978 6.471244 6.142042 4.713075 4.360762 47 H 4.866370 6.909298 6.050771 4.848329 4.870420 48 H 3.491748 5.181818 4.646768 4.427951 4.762746 46 47 48 46 H 0.000000 47 H 1.773200 0.000000 48 H 1.771476 1.770769 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 0.0702685 0.0647133 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 3121.4213915503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.028119 0.007589 -0.005587 Rot= 1.000000 -0.000131 -0.000137 0.000794 Ang= -0.09 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 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1352 255. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28756361 A.U. after 11 cycles NFock= 11 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 -0.000309929 -0.000033764 0.000304044 2 9 0.000150243 -0.000098561 -0.000031309 3 9 0.000261771 -0.000087836 -0.000092625 4 8 -0.000127658 -0.000890944 0.000375152 5 7 -0.000017669 0.000863797 -0.000165732 6 7 0.000130650 -0.000211019 -0.000194483 7 7 0.000285886 0.000262383 -0.000196617 8 7 0.000431711 0.000033748 -0.000155329 9 7 0.000440813 -0.000315129 0.000320462 10 6 0.000168727 -0.000266840 0.000390947 11 6 -0.000402129 -0.000142769 -0.000338779 12 6 -0.000410982 0.000051576 0.000510020 13 6 0.000410713 0.000169656 -0.000121964 14 6 -0.000929724 -0.000411536 -0.000269441 15 6 0.000141180 0.000125891 -0.000110876 16 6 0.000706607 -0.000012132 0.000077906 17 6 -0.000101055 0.000120159 0.000026222 18 6 -0.000252770 0.000174455 -0.000212928 19 6 -0.000799555 0.000606836 -0.000573458 20 6 -0.000220247 0.000051010 -0.000031865 21 6 -0.000277622 0.000140768 0.000451924 22 6 -0.000246951 -0.000035427 0.000584754 23 6 0.000186063 -0.000102640 -0.000053980 24 6 0.000489869 -0.000137020 -0.000352367 25 6 0.000426871 -0.000197982 -0.000145875 26 6 -0.000117729 0.000326564 0.000237835 27 6 -0.000067548 0.000124340 -0.000154855 28 6 0.000030359 -0.000063944 0.000032997 29 6 -0.000392245 0.000133076 0.000203004 30 6 -0.000006165 0.000111815 -0.000227156 31 6 0.000146663 -0.000228488 -0.000047222 32 1 -0.000052816 -0.000005895 -0.000004817 33 1 -0.000049735 -0.000169114 0.000317362 34 1 0.000096123 0.000367871 -0.000087140 35 1 0.000062459 -0.000164199 0.000059278 36 1 -0.000015804 -0.000033819 -0.000006846 37 1 0.000153496 -0.000114401 -0.000044794 38 1 -0.000127609 0.000073366 -0.000078171 39 1 -0.000022385 0.000030200 -0.000106078 40 1 0.000036762 -0.000019896 0.000029707 41 1 0.000057667 -0.000076846 -0.000080228 42 1 -0.000012697 0.000014048 -0.000046269 43 1 0.000094400 -0.000022356 -0.000002618 44 1 0.000303627 -0.000237652 0.000204837 45 1 -0.000264110 0.000173411 -0.000155743 46 1 -0.000040540 -0.000090547 0.000008126 47 1 0.000092391 0.000175707 -0.000027068 48 1 -0.000039379 0.000040079 -0.000017945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929724 RMS 0.000264773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690655 RMS 0.000170093 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.62D-05 DEPred=-1.88D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 7.1352D-01 4.0461D-01 Trust test= 8.60D-01 RLast= 1.35D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00390 0.00443 0.00744 0.00885 Eigenvalues --- 0.01086 0.01228 0.01316 0.01578 0.01610 Eigenvalues --- 0.01735 0.01773 0.01818 0.01916 0.02042 Eigenvalues --- 0.02050 0.02090 0.02125 0.02134 0.02156 Eigenvalues --- 0.02173 0.02174 0.02190 0.02206 0.02208 Eigenvalues --- 0.02215 0.02223 0.02230 0.02237 0.02247 Eigenvalues --- 0.02256 0.02265 0.02330 0.02437 0.02492 Eigenvalues --- 0.02568 0.02990 0.04301 0.04515 0.05017 Eigenvalues --- 0.05163 0.05387 0.05489 0.05619 0.05692 Eigenvalues --- 0.05908 0.07046 0.08047 0.09588 0.12602 Eigenvalues --- 0.15666 0.15978 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16045 0.16071 0.16367 0.18087 Eigenvalues --- 0.18787 0.19095 0.20918 0.22003 0.22264 Eigenvalues --- 0.22427 0.23096 0.23363 0.23491 0.23715 Eigenvalues --- 0.24226 0.24491 0.24829 0.24974 0.24989 Eigenvalues --- 0.24999 0.25017 0.25296 0.25469 0.26251 Eigenvalues --- 0.27018 0.28797 0.29477 0.29597 0.30267 Eigenvalues --- 0.31119 0.33444 0.33944 0.34429 0.34470 Eigenvalues --- 0.34541 0.34617 0.34756 0.35063 0.35371 Eigenvalues --- 0.35403 0.35415 0.35451 0.35518 0.35545 Eigenvalues --- 0.35676 0.35913 0.35975 0.36346 0.36906 Eigenvalues --- 0.37621 0.39239 0.41451 0.42230 0.42298 Eigenvalues --- 0.43005 0.43034 0.44406 0.45156 0.46402 Eigenvalues --- 0.46684 0.46686 0.46917 0.47153 0.47413 Eigenvalues --- 0.47940 0.48334 0.49153 0.50841 0.51679 Eigenvalues --- 0.51954 0.53374 0.54212 0.57359 0.59710 Eigenvalues --- 0.62962 0.65326 1.23910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.46635829D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27410 -0.45373 0.37670 -0.05329 -0.03181 RFO-DIIS coefs: -0.22545 0.02490 0.20949 -0.12091 Iteration 1 RMS(Cart)= 0.01146287 RMS(Int)= 0.00005839 Iteration 2 RMS(Cart)= 0.00009423 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29087 0.00041 0.00004 0.00056 0.00061 3.29147 R2 3.23688 -0.00021 0.00024 -0.00034 -0.00010 3.23677 R3 2.57009 -0.00017 0.00038 -0.00024 0.00015 2.57024 R4 2.54607 0.00028 -0.00064 0.00041 -0.00023 2.54585 R5 2.66353 0.00031 -0.00048 0.00036 -0.00012 2.66341 R6 1.84152 -0.00026 -0.00032 -0.00006 -0.00038 1.84114 R7 2.56760 0.00008 0.00013 -0.00015 -0.00002 2.56758 R8 2.55032 -0.00024 0.00014 -0.00012 0.00003 2.55034 R9 2.73242 0.00028 -0.00086 0.00074 -0.00013 2.73229 R10 2.50673 -0.00011 0.00010 -0.00015 -0.00005 2.50667 R11 2.56798 0.00039 -0.00015 0.00046 0.00030 2.56829 R12 2.49960 0.00044 -0.00016 0.00022 0.00006 2.49965 R13 2.47031 -0.00005 -0.00022 0.00022 0.00000 2.47031 R14 2.60567 0.00003 -0.00022 0.00021 -0.00001 2.60566 R15 2.20893 0.00062 -0.00014 0.00030 0.00016 2.20909 R16 2.04376 -0.00005 0.00012 -0.00017 -0.00006 2.04371 R17 2.04521 -0.00020 0.00014 -0.00034 -0.00020 2.04501 R18 2.92709 0.00047 -0.00056 0.00132 0.00076 2.92786 R19 2.06493 -0.00041 0.00011 -0.00051 -0.00039 2.06454 R20 2.06517 -0.00021 0.00037 -0.00054 -0.00017 2.06499 R21 2.95212 0.00021 -0.00082 0.00184 0.00102 2.95313 R22 2.87200 0.00025 0.00056 -0.00033 0.00023 2.87224 R23 2.88876 -0.00012 -0.00003 -0.00020 -0.00023 2.88853 R24 2.83430 -0.00007 -0.00068 0.00087 0.00019 2.83449 R25 2.06828 -0.00016 0.00022 -0.00033 -0.00011 2.06817 R26 2.06472 0.00002 -0.00000 -0.00001 -0.00001 2.06471 R27 2.06441 -0.00018 0.00004 -0.00026 -0.00022 2.06420 R28 2.06546 0.00003 -0.00001 0.00005 0.00004 2.06550 R29 2.59905 0.00007 0.00013 -0.00014 -0.00001 2.59905 R30 2.04179 0.00001 0.00004 -0.00002 0.00002 2.04180 R31 2.76568 0.00002 -0.00009 0.00013 0.00005 2.76573 R32 2.69188 -0.00052 0.00025 -0.00071 -0.00045 2.69142 R33 2.65287 0.00038 -0.00017 0.00046 0.00029 2.65316 R34 2.65123 0.00055 -0.00019 0.00071 0.00051 2.65174 R35 2.61436 -0.00011 -0.00005 -0.00008 -0.00014 2.61422 R36 2.05177 -0.00019 0.00014 -0.00031 -0.00017 2.05160 R37 2.65330 0.00045 -0.00012 0.00054 0.00042 2.65373 R38 2.05000 -0.00005 0.00008 -0.00011 -0.00003 2.04997 R39 2.65095 0.00033 -0.00011 0.00038 0.00026 2.65121 R40 2.61726 -0.00016 -0.00003 -0.00015 -0.00018 2.61708 R41 2.05011 0.00001 0.00007 -0.00002 0.00005 2.05015 R42 2.04957 -0.00002 0.00007 -0.00009 -0.00002 2.04955 R43 2.63734 0.00023 0.00005 0.00012 0.00016 2.63750 R44 2.63801 -0.00019 -0.00002 -0.00034 -0.00036 2.63765 R45 2.62022 0.00005 0.00013 0.00002 0.00014 2.62036 R46 2.04540 0.00006 -0.00012 0.00018 0.00006 2.04546 R47 2.61986 0.00021 0.00001 0.00028 0.00029 2.62015 R48 2.62880 -0.00025 -0.00001 -0.00024 -0.00025 2.62856 R49 2.04780 0.00005 0.00001 0.00007 0.00007 2.04787 R50 2.61769 0.00010 -0.00010 0.00013 0.00003 2.61771 R51 2.04865 -0.00008 0.00006 -0.00013 -0.00008 2.04857 A1 1.55996 -0.00008 -0.00025 0.00028 0.00003 1.56000 A2 1.85890 -0.00012 0.00105 -0.00109 -0.00004 1.85886 A3 1.91435 0.00019 -0.00053 0.00068 0.00015 1.91450 A4 2.11866 -0.00025 0.00105 -0.00102 0.00003 2.11869 A5 2.24780 0.00005 -0.00052 0.00010 -0.00041 2.24739 A6 1.77576 0.00004 0.00095 -0.00089 0.00006 1.77582 A7 1.77944 -0.00007 0.00093 -0.00079 0.00014 1.77958 A8 1.95487 -0.00032 -0.00026 -0.00005 -0.00031 1.95456 A9 2.02251 -0.00005 -0.00115 0.00098 -0.00018 2.02233 A10 2.11361 0.00002 0.00060 -0.00053 0.00006 2.11368 A11 2.14702 0.00004 0.00056 -0.00044 0.00012 2.14714 A12 1.93270 -0.00010 -0.00020 0.00001 -0.00019 1.93251 A13 2.14020 -0.00022 -0.00022 -0.00075 -0.00097 2.13923 A14 2.21019 0.00032 0.00045 0.00071 0.00115 2.21134 A15 1.96580 -0.00043 -0.00037 -0.00024 -0.00062 1.96518 A16 1.88756 0.00007 -0.00057 -0.00006 -0.00063 1.88693 A17 1.87228 0.00025 0.00126 0.00043 0.00169 1.87397 A18 1.93282 0.00022 -0.00055 0.00066 0.00010 1.93292 A19 1.90833 0.00008 0.00002 0.00018 0.00019 1.90852 A20 1.89487 -0.00019 0.00030 -0.00101 -0.00071 1.89416 A21 1.91224 0.00007 -0.00018 0.00096 0.00077 1.91301 A22 1.93033 -0.00032 -0.00158 0.00070 -0.00089 1.92945 A23 1.86485 0.00018 0.00129 -0.00101 0.00028 1.86513 A24 1.90632 0.00009 -0.00091 0.00095 0.00003 1.90635 A25 1.92169 -0.00009 0.00048 -0.00052 -0.00004 1.92165 A26 1.92816 0.00007 0.00097 -0.00111 -0.00014 1.92802 A27 1.93943 -0.00004 -0.00008 -0.00053 -0.00061 1.93882 A28 1.93014 -0.00069 -0.00279 0.00130 -0.00149 1.92865 A29 1.87913 0.00031 0.00084 -0.00014 0.00070 1.87983 A30 1.91959 0.00057 -0.00019 0.00153 0.00133 1.92093 A31 1.90544 -0.00022 0.00117 -0.00128 -0.00011 1.90533 A32 1.88881 0.00007 0.00118 -0.00098 0.00020 1.88901 A33 1.92345 0.00014 -0.00044 0.00067 0.00023 1.92367 A34 1.93372 -0.00013 0.00021 -0.00051 -0.00030 1.93342 A35 1.93270 -0.00005 0.00020 -0.00031 -0.00012 1.93258 A36 1.89349 -0.00000 0.00004 0.00006 0.00010 1.89359 A37 1.89009 0.00001 -0.00020 0.00037 0.00016 1.89025 A38 1.88919 0.00003 0.00021 -0.00027 -0.00007 1.88912 A39 1.98730 0.00016 0.00039 -0.00038 0.00001 1.98731 A40 2.14261 -0.00005 0.00098 -0.00102 -0.00005 2.14256 A41 2.15327 -0.00011 -0.00132 0.00139 0.00005 2.15332 A42 1.93222 -0.00004 -0.00007 -0.00014 -0.00022 1.93201 A43 2.10148 0.00002 0.00009 0.00010 0.00019 2.10167 A44 2.24936 0.00002 -0.00001 0.00003 0.00001 2.24937 A45 1.99039 0.00029 0.00020 0.00030 0.00049 1.99088 A46 2.08892 -0.00019 -0.00034 -0.00002 -0.00036 2.08856 A47 2.20383 -0.00010 0.00015 -0.00027 -0.00012 2.20370 A48 2.11611 -0.00008 0.00020 -0.00032 -0.00012 2.11599 A49 2.09717 -0.00011 -0.00017 -0.00004 -0.00021 2.09696 A50 2.06990 0.00019 -0.00003 0.00036 0.00033 2.07023 A51 2.11166 -0.00010 0.00002 -0.00019 -0.00017 2.11149 A52 2.09666 0.00009 -0.00009 0.00019 0.00011 2.09677 A53 2.07481 0.00001 0.00006 -0.00000 0.00006 2.07487 A54 2.09327 -0.00022 0.00018 -0.00051 -0.00033 2.09294 A55 2.10084 -0.00005 0.00017 -0.00033 -0.00016 2.10068 A56 2.08907 0.00027 -0.00035 0.00084 0.00049 2.08956 A57 2.09727 -0.00024 0.00005 -0.00041 -0.00035 2.09691 A58 2.09893 -0.00020 0.00032 -0.00062 -0.00030 2.09863 A59 2.08699 0.00044 -0.00037 0.00103 0.00066 2.08764 A60 2.09410 -0.00030 0.00032 -0.00078 -0.00045 2.09364 A61 2.08905 0.00027 -0.00036 0.00078 0.00042 2.08948 A62 2.10004 0.00004 0.00003 -0.00001 0.00003 2.10006 A63 2.11045 -0.00001 -0.00013 0.00009 -0.00004 2.11041 A64 2.08034 0.00005 -0.00023 0.00025 0.00002 2.08036 A65 2.09238 -0.00004 0.00035 -0.00033 0.00002 2.09240 A66 2.10378 0.00029 0.00022 0.00041 0.00063 2.10441 A67 2.13647 -0.00007 -0.00012 -0.00021 -0.00033 2.13614 A68 2.04256 -0.00021 -0.00010 -0.00016 -0.00026 2.04230 A69 2.09250 0.00009 0.00010 0.00008 0.00018 2.09268 A70 2.08907 0.00005 -0.00021 0.00023 0.00001 2.08908 A71 2.10160 -0.00014 0.00012 -0.00031 -0.00019 2.10141 A72 2.06973 -0.00004 0.00026 -0.00017 0.00009 2.06982 A73 2.07441 0.00013 -0.00010 0.00031 0.00021 2.07462 A74 2.13905 -0.00009 -0.00016 -0.00015 -0.00030 2.13875 A75 2.06173 0.00004 0.00009 0.00011 0.00021 2.06194 A76 2.10097 -0.00000 -0.00027 0.00004 -0.00023 2.10074 A77 2.12048 -0.00003 0.00018 -0.00015 0.00003 2.12051 A78 2.08111 -0.00005 -0.00003 -0.00020 -0.00023 2.08088 A79 2.12020 -0.00002 0.00018 -0.00009 0.00009 2.12029 A80 2.08186 0.00007 -0.00015 0.00029 0.00014 2.08200 A81 2.08014 -0.00022 0.00000 -0.00053 -0.00053 2.07961 A82 2.05346 -0.00002 -0.00009 0.00019 0.00011 2.05357 A83 2.14941 0.00023 0.00010 0.00032 0.00041 2.14982 A84 3.13925 0.00017 0.00477 -0.00308 0.00168 3.14093 A85 3.14144 0.00005 -0.00105 0.00301 0.00196 3.14341 D1 -0.00056 0.00001 -0.00099 0.00218 0.00119 0.00063 D2 3.13649 0.00009 0.00357 0.00028 0.00388 3.14036 D3 0.00491 0.00000 0.00046 -0.00162 -0.00116 0.00375 D4 -3.12141 0.00000 0.00048 -0.00055 -0.00006 -3.12148 D5 1.26499 -0.00019 -0.00107 -0.00488 -0.00595 1.25904 D6 -0.83737 -0.00014 0.00119 -0.00711 -0.00592 -0.84329 D7 -2.93672 -0.00016 0.00014 -0.00555 -0.00542 -2.94214 D8 0.00493 0.00006 -0.00010 0.00132 0.00122 0.00615 D9 3.07870 -0.00005 0.00005 -0.00203 -0.00199 3.07671 D10 -0.00680 -0.00004 0.00055 -0.00171 -0.00116 -0.00796 D11 -3.13448 0.00003 -0.00077 0.00041 -0.00036 -3.13484 D12 -3.07410 0.00009 0.00030 0.00202 0.00232 -3.07178 D13 0.08140 0.00016 -0.00102 0.00414 0.00312 0.08452 D14 -1.48614 0.00018 0.00499 0.00549 0.01047 -1.47566 D15 2.65526 0.00013 0.00634 0.00486 0.01119 2.66645 D16 0.61448 0.00018 0.00561 0.00585 0.01146 0.62594 D17 1.57349 0.00005 0.00518 0.00144 0.00663 1.58012 D18 -0.56830 -0.00000 0.00654 0.00081 0.00735 -0.56095 D19 -2.60907 0.00006 0.00581 0.00180 0.00762 -2.60145 D20 -0.00170 -0.00005 -0.00037 -0.00058 -0.00094 -0.00264 D21 3.13080 -0.00002 0.00003 -0.00049 -0.00046 3.13034 D22 -0.00217 0.00003 0.00067 -0.00039 0.00029 -0.00188 D23 -3.13448 -0.00001 0.00027 -0.00047 -0.00020 -3.13468 D24 0.00527 0.00001 -0.00070 0.00123 0.00054 0.00580 D25 3.13226 -0.00007 0.00068 -0.00101 -0.00033 3.13193 D26 -0.00398 -0.00001 0.00123 -0.00209 -0.00086 -0.00484 D27 -3.14100 -0.00010 -0.00342 -0.00017 -0.00357 3.13862 D28 0.00796 0.00001 -0.00087 0.00081 -0.00006 0.00789 D29 3.13960 0.00004 -0.00040 0.00151 0.00111 3.14071 D30 1.08323 0.00026 0.01375 0.00005 0.01380 1.09703 D31 -3.08305 -0.00003 0.01110 0.00210 0.01321 -3.06984 D32 -0.96289 0.00006 0.01202 0.00100 0.01303 -0.94986 D33 -3.08376 0.00021 0.01237 0.00027 0.01264 -3.07112 D34 -0.96685 -0.00009 0.00972 0.00233 0.01205 -0.95481 D35 1.15331 0.00000 0.01063 0.00123 0.01186 1.16517 D36 -0.99653 0.00016 0.01241 -0.00046 0.01194 -0.98459 D37 1.12037 -0.00013 0.00976 0.00159 0.01135 1.13173 D38 -3.04265 -0.00004 0.01067 0.00050 0.01117 -3.03148 D39 -1.00886 -0.00018 0.00355 -0.00058 0.00296 -1.00589 D40 1.12822 0.00004 0.00130 0.00190 0.00320 1.13142 D41 -3.09466 -0.00008 0.00165 0.00137 0.00302 -3.09164 D42 -3.11474 -0.00012 0.00537 -0.00282 0.00255 -3.11219 D43 -0.97766 0.00009 0.00312 -0.00033 0.00279 -0.97488 D44 1.08264 -0.00003 0.00347 -0.00086 0.00260 1.08524 D45 1.05221 -0.00011 0.00475 -0.00209 0.00266 1.05488 D46 -3.09390 0.00010 0.00250 0.00040 0.00290 -3.09099 D47 -1.03359 -0.00002 0.00285 -0.00013 0.00272 -1.03087 D48 -0.00185 -0.00011 0.00239 -0.00063 0.00176 -0.00009 D49 -3.11325 -0.00015 0.00221 -0.00178 0.00042 -3.11283 D50 2.07349 0.00003 0.00317 -0.00035 0.00282 2.07632 D51 -1.03791 -0.00001 0.00299 -0.00151 0.00148 -1.03642 D52 -2.10260 0.00013 0.00296 -0.00023 0.00274 -2.09986 D53 1.06919 0.00009 0.00278 -0.00138 0.00140 1.07059 D54 1.01111 -0.00020 -0.00329 0.00448 0.00119 1.01231 D55 3.10692 -0.00019 -0.00339 0.00467 0.00128 3.10819 D56 -1.07979 -0.00028 -0.00287 0.00379 0.00092 -1.07887 D57 -1.13206 0.00031 0.00045 0.00213 0.00258 -1.12947 D58 0.96375 0.00031 0.00035 0.00232 0.00266 0.96641 D59 3.06023 0.00023 0.00087 0.00143 0.00231 3.06253 D60 3.08115 0.00002 -0.00157 0.00319 0.00162 3.08276 D61 -1.10624 0.00003 -0.00168 0.00337 0.00170 -1.10454 D62 0.99024 -0.00005 -0.00115 0.00249 0.00134 0.99158 D63 2.25388 0.00009 -0.00483 0.00364 -0.00120 2.25269 D64 -0.89269 0.00018 0.00020 0.00155 0.00175 -0.89094 D65 -1.88068 -0.00004 -0.00698 0.00490 -0.00207 -1.88275 D66 1.25594 0.00005 -0.00194 0.00282 0.00088 1.25681 D67 0.19951 0.00006 -0.00496 0.00365 -0.00131 0.19819 D68 -2.94707 0.00015 0.00007 0.00156 0.00163 -2.94543 D69 -0.00827 -0.00001 0.00012 0.00084 0.00095 -0.00732 D70 -3.13913 -0.00004 -0.00039 0.00008 -0.00031 -3.13945 D71 3.11641 -0.00001 0.00009 -0.00035 -0.00026 3.11614 D72 -0.01446 -0.00004 -0.00042 -0.00112 -0.00153 -0.01599 D73 3.01359 -0.00004 0.00005 -0.00132 -0.00127 3.01232 D74 -0.13054 -0.00000 0.00015 -0.00045 -0.00030 -0.13084 D75 -0.13927 -0.00001 0.00058 -0.00052 0.00007 -0.13921 D76 2.99978 0.00003 0.00069 0.00035 0.00103 3.00081 D77 3.13417 0.00004 -0.00018 0.00115 0.00097 3.13514 D78 -0.01887 0.00005 -0.00043 0.00148 0.00105 -0.01781 D79 -0.00492 0.00000 -0.00028 0.00030 0.00001 -0.00490 D80 3.12523 0.00001 -0.00053 0.00063 0.00010 3.12533 D81 -3.13524 -0.00005 0.00016 -0.00139 -0.00122 -3.13647 D82 -0.00050 -0.00003 0.00031 -0.00106 -0.00075 -0.00125 D83 0.00388 -0.00001 0.00026 -0.00054 -0.00028 0.00360 D84 3.13862 0.00001 0.00041 -0.00022 0.00019 3.13881 D85 0.00235 0.00001 0.00004 0.00028 0.00032 0.00267 D86 3.13936 -0.00000 0.00007 -0.00005 0.00002 3.13938 D87 -3.12794 0.00000 0.00029 -0.00005 0.00024 -3.12770 D88 0.00907 -0.00001 0.00031 -0.00038 -0.00006 0.00901 D89 -3.14138 -0.00002 0.00027 -0.00073 -0.00046 3.14134 D90 0.00134 -0.00002 0.00022 -0.00062 -0.00040 0.00094 D91 0.00476 -0.00001 0.00025 -0.00041 -0.00016 0.00460 D92 -3.13571 -0.00001 0.00020 -0.00029 -0.00009 -3.13580 D93 3.14036 0.00002 -0.00029 0.00049 0.00020 3.14056 D94 0.00087 0.00001 -0.00033 0.00038 0.00005 0.00092 D95 -0.00236 0.00001 -0.00024 0.00038 0.00013 -0.00223 D96 3.14134 0.00000 -0.00028 0.00027 -0.00002 3.14132 D97 -0.00028 0.00001 -0.00000 0.00021 0.00020 -0.00008 D98 -3.13498 -0.00001 -0.00015 -0.00012 -0.00027 -3.13525 D99 3.13919 0.00001 0.00004 0.00032 0.00036 3.13955 D100 0.00450 -0.00001 -0.00011 -0.00001 -0.00012 0.00438 D101 -3.11693 -0.00002 -0.00092 -0.00021 -0.00113 -3.11806 D102 0.02019 0.00000 -0.00098 0.00020 -0.00078 0.01941 D103 -0.00395 0.00002 -0.00074 0.00088 0.00013 -0.00382 D104 3.13317 0.00005 -0.00081 0.00129 0.00048 3.13365 D105 -0.00383 0.00002 0.00014 0.00117 0.00131 -0.00252 D106 3.11709 0.00001 0.00091 -0.00009 0.00081 3.11790 D107 -3.11623 -0.00002 -0.00004 0.00004 0.00000 -3.11623 D108 0.00469 -0.00004 0.00072 -0.00122 -0.00050 0.00420 D109 -3.14124 -0.00001 0.00029 -0.00038 -0.00009 -3.14133 D110 0.00085 -0.00000 0.00031 -0.00020 0.00011 0.00096 D111 0.00486 -0.00003 0.00035 -0.00080 -0.00044 0.00441 D112 -3.13624 -0.00003 0.00037 -0.00062 -0.00024 -3.13648 D113 -3.13930 0.00000 0.00022 -0.00003 0.00019 -3.13911 D114 -0.00028 0.00001 0.00002 0.00003 0.00006 -0.00022 D115 0.00180 -0.00001 0.00020 -0.00021 -0.00001 0.00179 D116 3.14082 -0.00000 0.00000 -0.00014 -0.00014 3.14068 D117 -0.00116 -0.00001 -0.00024 -0.00009 -0.00033 -0.00149 D118 3.13649 -0.00001 -0.00000 -0.00024 -0.00025 3.13624 D119 -3.14015 -0.00001 -0.00004 -0.00016 -0.00020 -3.14035 D120 -0.00250 -0.00001 0.00020 -0.00031 -0.00011 -0.00262 D121 3.11907 0.00001 0.00053 -0.00042 0.00011 3.11917 D122 -0.00215 0.00003 -0.00023 0.00083 0.00060 -0.00155 D123 -0.01867 0.00001 0.00029 -0.00027 0.00002 -0.01864 D124 -3.13989 0.00003 -0.00046 0.00098 0.00052 -3.13937 Item Value Threshold Converged? Maximum Force 0.000691 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.081833 0.000006 NO RMS Displacement 0.011471 0.000004 NO Predicted change in Energy=-1.357153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889532 8.137848 6.747174 2 9 0 -1.912398 10.863994 2.918695 3 9 0 2.386861 9.400971 -0.054647 4 8 0 1.160854 8.386415 4.465094 5 7 0 1.097314 11.267609 4.982383 6 7 0 2.292386 11.040252 5.587525 7 7 0 2.414461 12.853031 4.216813 8 7 0 -0.468896 7.317525 6.517926 9 7 0 3.591230 3.971478 12.048584 10 6 0 3.036717 12.020057 5.092055 11 6 0 1.195274 12.341937 4.171458 12 6 0 -0.023967 10.374291 5.170122 13 6 0 0.012837 9.161935 4.206098 14 6 0 -1.281456 8.308571 4.402824 15 6 0 -1.269829 7.075621 3.499419 16 6 0 -1.424480 7.894059 5.837248 17 6 0 -2.141891 7.416284 8.108847 18 6 0 -0.851944 7.041610 7.813451 19 6 0 2.835106 4.497367 11.328664 20 6 0 0.091654 6.393531 8.725389 21 6 0 -0.204800 6.235948 10.088650 22 6 0 0.687823 5.615754 10.944422 23 6 0 1.912410 5.136365 10.451867 24 6 0 2.221465 5.292008 9.092251 25 6 0 1.319371 5.913173 8.244707 26 6 0 0.119846 9.641319 2.767729 27 6 0 1.218314 9.289287 1.981955 28 6 0 1.315547 9.757388 0.680347 29 6 0 0.354347 10.577056 0.108783 30 6 0 -0.743949 10.938144 0.882198 31 6 0 -0.839004 10.469655 2.182336 32 1 0 4.071183 12.138419 5.384417 33 1 0 0.360233 12.711586 3.590799 34 1 0 1.003367 7.933492 5.313206 35 1 0 -2.137915 8.937694 4.141175 36 1 0 -2.688554 7.295187 9.032926 37 1 0 -1.140943 6.611861 10.489876 38 1 0 0.449349 5.501178 11.996462 39 1 0 3.167153 4.922520 8.709954 40 1 0 1.556940 6.027610 7.192676 41 1 0 1.991739 8.654637 2.395044 42 1 0 0.466409 10.923306 -0.911965 43 1 0 -1.524909 11.580517 0.491504 44 1 0 -0.942866 10.949309 5.033927 45 1 0 0.012531 10.017368 6.202289 46 1 0 -0.387713 6.464767 3.705562 47 1 0 -2.160424 6.465298 3.665314 48 1 0 -1.246609 7.367773 2.446426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800407 0.000000 3 F 8.700607 5.428151 0.000000 4 O 4.655674 4.239649 4.791709 0.000000 5 N 5.367013 3.671523 5.524395 2.927952 0.000000 6 N 6.051530 4.983365 5.876246 3.095653 1.358707 7 N 7.534456 4.935898 5.492072 4.645841 2.198759 8 N 2.566118 5.255055 7.462895 2.830677 4.518193 9 N 9.352212 12.694548 13.319838 9.105367 10.458696 10 C 7.275396 5.527541 5.811235 4.137064 2.083144 11 C 6.402681 3.662152 5.284801 3.966556 1.349584 12 C 3.962352 2.979078 5.835893 2.419197 1.445868 13 C 3.991187 2.874185 4.883346 1.409416 2.492503 14 C 2.847987 3.021740 5.875281 2.444343 3.840617 15 C 3.781491 3.886117 5.604464 2.925564 5.037391 16 C 1.741774 4.192437 7.177153 2.968025 4.297799 17 C 1.712827 6.235147 9.544171 5.012605 5.924519 18 C 2.547636 6.300303 8.829688 4.131748 5.447349 19 C 8.186247 11.567209 12.402662 8.064515 9.440942 20 C 3.980383 7.597299 9.560423 4.823369 6.227204 21 C 4.689400 8.703043 10.937117 6.173645 7.286087 22 C 6.064266 9.935666 11.755598 7.062719 8.225390 23 C 6.767001 10.207035 11.348955 6.853401 8.256620 24 C 6.302419 9.287015 10.028791 5.666642 7.339109 25 C 4.990657 7.957472 9.065514 4.519683 6.273918 26 C 5.210831 2.376498 3.628075 2.353620 2.916326 27 C 6.395899 3.627470 2.350685 2.642813 3.595966 28 C 7.557248 4.080981 1.347205 4.028376 4.564637 29 C 7.780792 3.621611 2.353933 4.942349 4.978036 30 C 6.844204 2.349062 3.611447 4.793406 4.506696 31 C 5.520846 1.360111 4.068461 3.681074 3.496616 32 H 8.143293 6.595998 6.317751 4.836601 3.124714 33 H 6.437605 3.005024 5.325098 4.484696 2.136555 34 H 4.153635 4.777364 5.734230 0.974287 3.351806 35 H 2.827704 2.292586 6.188145 3.360165 4.074659 36 H 2.444409 7.121982 10.619705 6.072381 6.820545 37 H 4.403864 8.717715 11.463484 6.689193 7.551043 38 H 6.756862 10.804791 12.813725 8.096440 9.103235 39 H 7.132620 9.728392 9.873378 5.834606 7.644551 40 H 4.941932 7.327607 8.036916 3.627747 5.705632 41 H 6.560100 4.516387 2.591161 2.246647 3.784434 42 H 8.813826 4.509567 2.596273 5.985886 5.938007 43 H 7.269633 2.560236 4.511169 5.762380 5.209795 44 H 3.824793 2.328407 6.275190 3.364169 2.065503 45 H 3.500210 3.899246 6.720612 2.645090 2.056216 46 H 4.278984 4.721972 5.518942 2.582184 5.186797 47 H 3.581463 4.468498 6.567654 3.919339 5.950606 48 H 4.667831 3.590247 4.857094 3.302807 5.209009 6 7 8 9 10 6 N 0.000000 7 N 2.275944 0.000000 8 N 4.727475 6.652120 0.000000 9 N 9.664359 11.899723 7.633402 0.000000 10 C 1.326475 1.359079 6.036243 10.652718 0.000000 11 C 2.214336 1.322759 5.789654 11.741137 2.083750 12 C 2.446062 3.605396 3.370216 10.068709 3.475978 13 C 3.260791 4.403646 2.996409 10.062323 4.254130 14 C 4.651660 5.860591 2.473072 10.050427 5.735571 15 C 5.724321 6.889638 3.132314 10.312798 6.747611 16 C 4.876062 6.477244 1.307232 8.895205 6.122209 17 C 6.257238 8.091137 2.310778 7.762531 7.557363 18 C 5.552539 7.574815 1.378854 6.863225 6.878416 19 C 8.721500 10.980551 6.481738 1.169002 9.773782 20 C 6.023406 8.212663 2.457819 5.399722 7.316577 21 C 7.041122 9.226309 3.740270 4.835184 8.302367 22 C 7.790773 10.030961 4.881382 3.514625 8.987914 23 C 7.659117 9.933523 5.089594 2.593242 8.796412 24 C 6.732788 8.998678 4.238857 3.515673 7.869742 25 C 5.856135 8.098444 2.855150 4.837458 7.083962 26 C 3.824682 4.204783 4.450912 11.416298 4.423688 27 C 4.149656 4.373286 5.225855 11.629568 4.520665 28 C 5.165303 4.826719 6.573774 12.957326 5.248358 29 C 5.829851 5.128358 7.237361 14.023906 5.840407 30 C 5.600880 4.976143 6.704175 13.856997 5.760803 31 C 4.661169 4.517147 5.373104 12.617295 5.088361 32 H 2.100320 2.149115 6.718495 10.551796 1.081483 33 H 3.242452 2.152151 6.192853 12.584235 3.145719 34 H 3.374726 5.234036 1.999581 8.231640 4.569839 35 H 5.112754 6.004975 3.325585 10.955068 6.097700 36 H 7.120819 8.951276 3.354490 7.718609 8.404379 37 H 7.445228 9.536478 4.089742 5.638675 8.708495 38 H 8.669060 10.882755 5.844369 3.494870 9.841803 39 H 6.923974 9.145920 4.874616 3.497252 7.967511 40 H 5.314505 7.495164 2.494630 5.652067 6.520105 41 H 3.996684 4.596091 4.984050 10.848096 4.437555 42 H 6.752129 5.815765 8.311422 15.035566 6.622507 43 H 6.390075 5.569188 7.456945 14.752574 6.493588 44 H 3.283534 3.945057 3.951804 10.883637 4.121523 45 H 2.573318 4.213356 2.760535 9.139969 3.793294 46 H 5.626702 6.994532 2.939928 9.573635 6.671606 47 H 6.667279 7.876348 3.424172 10.468041 7.739587 48 H 5.989833 6.828306 4.145417 11.275680 6.854924 11 12 13 14 15 11 C 0.000000 12 C 2.521014 0.000000 13 C 3.392900 1.549356 0.000000 14 C 4.738751 2.537168 1.562730 0.000000 15 C 5.853414 3.901876 2.548986 1.528542 0.000000 16 C 5.424167 2.925413 2.516753 1.499950 2.481774 17 C 7.134548 4.676699 4.787652 3.907830 4.703548 18 C 6.748976 4.333531 4.272777 3.663611 4.334357 19 C 10.744856 8.979987 8.969635 8.912835 9.208418 20 C 7.572305 5.338514 5.300403 4.923147 5.443312 21 C 8.617219 6.430435 6.573674 6.146834 6.727354 22 C 9.558875 7.516173 7.644346 7.343148 7.835284 23 C 9.585306 7.686498 7.669630 7.540199 7.888212 24 C 8.658451 6.801077 6.612781 6.584895 6.830093 25 C 7.611555 5.582043 5.345265 5.221332 5.529286 26 C 3.228055 2.515834 1.519922 2.532469 3.008217 27 C 3.756745 3.589555 2.533023 3.615420 3.659763 28 C 4.345368 4.725775 3.805593 4.764486 4.671532 29 C 4.508580 5.079507 4.348239 5.124516 5.137549 30 C 4.068224 4.384358 3.843949 4.427005 4.695261 31 C 3.405926 3.098426 2.555655 3.129954 3.666031 32 H 3.127865 4.464115 5.168952 6.654473 7.596811 33 H 1.082174 2.846897 3.619295 4.768760 5.867670 34 H 4.557939 2.652053 1.927670 2.487950 3.032026 35 H 4.764446 2.755235 2.163385 1.094430 2.152380 36 H 8.011722 5.612679 5.837854 4.944160 5.716702 37 H 8.843872 6.610846 6.878950 6.320662 7.007008 38 H 10.420320 8.400606 8.618670 8.278918 8.811026 39 H 8.918183 7.241233 6.943131 7.057395 7.174421 40 H 7.009229 5.048131 4.596509 4.587216 4.767503 41 H 4.169675 3.836840 2.730077 3.855483 3.788240 42 H 5.327753 6.126473 5.431640 6.175666 6.105695 43 H 4.639097 5.059375 4.691738 5.105225 5.422795 44 H 2.693494 1.092506 2.189377 2.736134 4.179363 45 H 3.305568 1.092746 2.171761 2.798654 4.195691 46 H 6.104428 4.190659 2.772308 2.164385 1.092596 47 H 6.786146 4.702033 3.505333 2.171212 1.092326 48 H 5.803520 4.237042 2.810991 2.171131 1.093018 16 17 18 19 20 16 C 0.000000 17 C 2.429632 0.000000 18 C 2.227071 1.375355 0.000000 19 C 7.735454 6.607405 5.694229 0.000000 20 C 3.590488 2.532759 1.463563 4.230722 0.000000 21 C 4.723491 3.010836 2.498883 3.715014 1.403993 22 C 5.977936 4.392001 3.769208 2.451379 2.425791 23 C 6.327276 5.208179 4.269995 1.424240 2.806483 24 C 5.537024 4.951617 3.760623 2.451439 2.425703 25 C 4.153130 3.775995 2.484746 3.716551 1.403242 26 C 3.854842 6.212389 5.758660 10.350000 6.785472 27 C 4.877941 7.234496 6.583644 10.627206 7.424868 28 C 6.129713 8.521577 7.934396 11.973452 8.805461 29 C 6.570998 8.956713 8.562501 13.000097 9.582108 30 C 5.855091 8.159792 7.952163 12.783657 9.103152 31 C 4.509419 6.792947 6.592504 11.524870 7.764822 32 H 6.958589 8.265795 7.490984 9.759490 7.746127 33 H 5.607165 7.396865 7.172781 11.553050 8.145795 34 H 2.484072 4.239783 3.238650 7.165749 3.853011 35 H 2.115378 4.249368 4.328332 9.803440 5.697259 36 H 3.488393 1.080475 2.219135 6.603714 2.938898 37 H 4.834394 2.705234 2.726069 4.580788 2.163417 38 H 6.868263 5.049327 4.643693 2.673094 3.409422 39 H 6.177829 5.896281 4.631133 2.673697 3.409223 40 H 3.769573 4.055753 2.686313 4.591487 2.151783 41 H 4.908952 7.160166 6.328312 9.889578 6.985428 42 H 7.635684 10.023846 9.640461 14.026276 10.655416 43 H 6.494385 8.703185 8.640918 13.661068 9.864834 44 H 3.195595 4.834777 4.796262 9.773656 5.954178 45 H 2.589729 3.878420 3.492606 8.044692 4.416388 46 H 2.768004 4.834402 4.174088 8.506992 5.043167 47 H 2.701901 4.544194 4.387629 9.357083 5.539076 48 H 3.436029 5.732966 5.391391 10.187924 6.493495 21 22 23 24 25 21 C 0.000000 22 C 1.383388 0.000000 23 C 2.413211 1.404293 0.000000 24 C 2.787579 2.426398 1.402960 0.000000 25 C 2.414002 2.788506 2.413851 1.384900 0.000000 26 C 8.080707 9.131598 9.085916 7.958196 6.733144 27 C 8.778761 9.700623 9.458750 8.218325 7.115507 28 C 10.160126 11.085955 10.825558 9.566631 8.485137 29 C 10.897505 11.922114 11.790168 10.588700 9.427425 30 C 10.351815 11.472844 11.501975 10.396032 9.149545 31 C 8.990900 10.132409 10.217603 9.160864 7.884952 32 H 8.674848 9.214442 8.908878 8.002676 7.382914 33 H 9.191040 10.224183 10.337673 9.422330 8.294410 34 H 5.210200 6.097710 5.920820 4.768897 3.574248 35 H 6.812402 8.081104 8.407144 7.537133 6.159507 36 H 2.899237 4.227793 5.276626 5.303257 4.312159 37 H 1.085659 2.131485 3.391386 3.873132 3.403247 38 H 2.146520 1.084798 2.158567 3.408606 3.873286 39 H 3.872462 3.408885 2.157399 1.084895 2.147590 40 H 3.396144 3.873059 3.397500 2.142683 1.084576 41 H 8.358613 9.166617 8.791867 7.497509 6.495096 42 H 11.976451 12.992037 12.834184 11.613616 10.472518 43 H 11.064010 12.236751 12.351157 11.293959 10.016031 44 H 6.950592 8.126494 8.443754 7.647747 6.386665 45 H 5.426801 6.505232 6.744823 5.963245 4.766941 46 H 6.389806 7.367407 7.250369 6.099147 4.880802 47 H 6.718356 7.862547 8.025668 7.073133 5.777946 48 H 7.795511 8.889743 8.890764 7.778389 6.505397 26 27 28 29 30 26 C 0.000000 27 C 1.395707 0.000000 28 C 2.408389 1.386635 0.000000 29 C 2.828531 2.431781 1.386524 0.000000 30 C 2.446042 2.789026 2.382531 1.390974 0.000000 31 C 1.395786 2.380331 2.721284 2.394837 1.385235 32 H 5.356830 5.275715 5.949043 6.639657 6.700457 33 H 3.187753 3.877733 4.255660 4.084200 3.420648 34 H 3.190100 3.603002 4.988731 5.873302 5.631596 35 H 2.734763 4.006261 4.957382 5.015881 4.070120 36 H 7.255629 8.303990 9.584406 9.983499 9.137122 37 H 8.390396 9.226019 10.590351 11.212749 10.544278 38 H 10.120220 10.734591 12.121060 12.926349 12.430262 39 H 8.176990 8.254247 9.554003 10.670792 10.618766 40 H 5.891034 6.156689 7.508658 8.504424 8.320430 41 H 2.148585 1.082409 2.147901 3.406426 3.871316 42 H 3.912000 3.407367 2.148455 1.083685 2.164303 43 H 3.412757 3.872525 3.380481 2.164489 1.084059 44 H 2.824154 4.091565 5.047253 5.106699 4.156506 45 H 3.456752 4.449184 5.679550 6.128696 5.451922 46 H 3.350766 3.678051 4.784807 5.513474 5.301829 47 H 4.011533 4.714285 5.641831 5.989953 5.455134 48 H 2.671975 3.159714 3.923511 4.281020 3.930270 31 32 33 34 35 31 C 0.000000 32 H 6.094918 0.000000 33 H 2.906577 4.161339 0.000000 34 H 4.430440 5.205572 5.119618 0.000000 35 H 2.805553 7.095294 4.559158 3.499961 0.000000 36 H 7.773588 9.080890 8.261310 5.279586 5.189437 37 H 9.164549 9.152857 9.330457 5.756968 6.834431 38 H 11.075319 10.044391 11.074886 7.133653 8.955954 39 H 9.456732 7.996603 9.734172 5.028500 8.070880 40 H 7.111667 6.850782 7.686427 2.733356 5.606442 41 H 3.369368 5.039561 4.533263 3.164270 4.492565 42 H 3.388894 7.356312 4.846040 6.926764 6.021577 43 H 2.136210 7.454401 3.799829 6.552998 4.547570 44 H 2.893514 5.165027 2.624177 3.600134 2.504345 45 H 4.133969 4.651927 3.768235 2.472804 3.168329 46 H 4.308481 7.408821 6.292483 2.583946 3.060773 47 H 4.469927 8.600729 6.736125 3.857553 2.517874 48 H 3.139675 7.724621 5.696303 3.687935 2.476137 36 37 38 39 40 36 H 0.000000 37 H 2.232653 0.000000 38 H 4.674126 2.456104 0.000000 39 H 6.326386 4.957991 4.303771 0.000000 40 H 4.797655 4.300168 4.957848 2.473083 0.000000 41 H 8.234970 8.917003 10.223039 7.428889 5.487039 42 H 11.046171 12.295288 14.000973 11.656962 9.531123 43 H 9.626734 11.171499 13.161311 11.570967 9.232457 44 H 5.691400 6.972809 8.949709 8.168696 5.927254 45 H 4.766407 5.595657 7.359295 6.495960 4.391382 46 H 5.862105 6.827584 8.388576 6.329260 4.016558 47 H 5.457004 6.901845 8.783420 7.497441 5.143213 48 H 6.742882 8.079583 9.877432 8.043155 5.672990 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.954901 2.523292 0.000000 44 H 4.565208 6.110676 4.622856 0.000000 45 H 4.502157 7.186052 6.117207 1.773800 0.000000 46 H 3.489238 6.475311 6.147706 4.709975 4.360598 47 H 4.862844 6.908369 6.053298 4.843748 4.875980 48 H 3.485048 5.182184 4.652567 4.428862 4.765742 46 47 48 46 H 0.000000 47 H 1.773168 0.000000 48 H 1.771595 1.770652 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): 0.2387454 0.0702769 0.0647344 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 3122.1129208822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.006127 -0.001468 0.001632 Rot= 1.000000 0.000072 0.000123 -0.000109 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 1401. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3039 2936. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28758665 A.U. after 9 cycles NFock= 9 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 -0.000202571 0.000055273 0.000233506 2 9 0.000122957 -0.000021945 -0.000055852 3 9 0.000287535 -0.000103947 -0.000133106 4 8 0.000002844 -0.000622671 0.000155763 5 7 0.000073795 0.000760897 -0.000048757 6 7 0.000099230 -0.000153564 -0.000072079 7 7 0.000300352 0.000271629 -0.000205527 8 7 0.000288215 0.000097403 -0.000090081 9 7 0.000321104 -0.000164152 0.000282913 10 6 0.000032684 -0.000250716 0.000198564 11 6 -0.000328981 -0.000187195 -0.000137380 12 6 -0.000304909 -0.000097293 0.000289241 13 6 0.000177614 0.000185350 -0.000116662 14 6 -0.000693649 -0.000370587 -0.000232800 15 6 0.000125349 0.000098671 -0.000053736 16 6 0.000539533 -0.000021718 0.000006484 17 6 -0.000098290 0.000021938 -0.000070865 18 6 -0.000123044 0.000117263 -0.000090802 19 6 -0.000541335 0.000295541 -0.000494715 20 6 -0.000113485 0.000041551 -0.000022471 21 6 -0.000201651 0.000105215 0.000248123 22 6 -0.000083006 -0.000047985 0.000404879 23 6 0.000064204 -0.000003159 0.000025744 24 6 0.000381380 -0.000119338 -0.000204023 25 6 0.000208136 -0.000098459 -0.000078177 26 6 -0.000081605 0.000126153 0.000189042 27 6 -0.000029222 0.000094458 -0.000091912 28 6 -0.000148264 0.000030041 0.000168088 29 6 -0.000205669 0.000070455 0.000109845 30 6 -0.000029779 0.000070024 -0.000144487 31 6 0.000046223 -0.000189540 -0.000031766 32 1 -0.000037916 0.000006927 -0.000010727 33 1 -0.000033437 -0.000077463 0.000265727 34 1 0.000022456 0.000272157 0.000019528 35 1 0.000064842 -0.000110611 0.000072585 36 1 -0.000010930 -0.000035071 -0.000020928 37 1 0.000100058 -0.000085379 -0.000038137 38 1 -0.000074741 0.000048130 -0.000068381 39 1 -0.000037435 0.000023899 -0.000056201 40 1 0.000019449 -0.000019928 0.000023857 41 1 0.000056474 -0.000071489 -0.000054837 42 1 -0.000021795 0.000014642 -0.000026909 43 1 0.000071090 -0.000012274 -0.000010393 44 1 0.000221223 -0.000150470 0.000114232 45 1 -0.000180616 0.000136268 -0.000117098 46 1 -0.000050355 -0.000077615 -0.000006392 47 1 0.000033350 0.000107186 -0.000023089 48 1 -0.000027411 0.000041494 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760897 RMS 0.000190230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524438 RMS 0.000117859 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.30D-05 DEPred=-1.36D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 7.1352D-01 1.4195D-01 Trust test= 1.70D+00 RLast= 4.73D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00032 0.00380 0.00441 0.00673 0.00794 Eigenvalues --- 0.00891 0.01172 0.01268 0.01530 0.01618 Eigenvalues --- 0.01705 0.01775 0.01809 0.01927 0.02043 Eigenvalues --- 0.02049 0.02118 0.02125 0.02133 0.02158 Eigenvalues --- 0.02173 0.02174 0.02185 0.02202 0.02209 Eigenvalues --- 0.02217 0.02230 0.02237 0.02245 0.02255 Eigenvalues --- 0.02258 0.02285 0.02430 0.02458 0.02490 Eigenvalues --- 0.02511 0.03234 0.04324 0.04531 0.05047 Eigenvalues --- 0.05296 0.05416 0.05567 0.05636 0.05903 Eigenvalues --- 0.06563 0.07274 0.08044 0.09578 0.12556 Eigenvalues --- 0.15671 0.15843 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16021 0.16112 0.16359 0.17447 Eigenvalues --- 0.18661 0.18933 0.20399 0.21856 0.22045 Eigenvalues --- 0.22383 0.22899 0.23403 0.23505 0.23776 Eigenvalues --- 0.24108 0.24538 0.24796 0.24934 0.24982 Eigenvalues --- 0.24990 0.25000 0.25117 0.25703 0.26449 Eigenvalues --- 0.27041 0.28150 0.29429 0.29551 0.30006 Eigenvalues --- 0.30974 0.33476 0.34318 0.34399 0.34488 Eigenvalues --- 0.34555 0.34694 0.34773 0.34990 0.35276 Eigenvalues --- 0.35396 0.35432 0.35488 0.35513 0.35535 Eigenvalues --- 0.35687 0.35707 0.35944 0.36359 0.36500 Eigenvalues --- 0.37751 0.40028 0.41450 0.41765 0.42273 Eigenvalues --- 0.43087 0.43343 0.44101 0.45156 0.45988 Eigenvalues --- 0.46641 0.46695 0.46772 0.46957 0.47192 Eigenvalues --- 0.47661 0.48035 0.49002 0.49476 0.51611 Eigenvalues --- 0.52230 0.53250 0.53601 0.55646 0.58502 Eigenvalues --- 0.62926 0.65221 1.22283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.16067621D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80593 0.34264 -1.39638 -1.16875 0.45459 RFO-DIIS coefs: 0.51418 0.14116 0.06811 0.35775 -0.11924 Iteration 1 RMS(Cart)= 0.01794612 RMS(Int)= 0.00007288 Iteration 2 RMS(Cart)= 0.00014353 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29147 0.00027 0.00241 -0.00081 0.00160 3.29308 R2 3.23677 -0.00016 -0.00090 0.00055 -0.00035 3.23642 R3 2.57024 -0.00013 -0.00029 0.00030 0.00001 2.57024 R4 2.54585 0.00033 -0.00006 0.00005 -0.00002 2.54583 R5 2.66341 0.00025 0.00003 -0.00008 -0.00006 2.66335 R6 1.84114 -0.00011 -0.00091 0.00031 -0.00059 1.84054 R7 2.56758 0.00004 0.00081 -0.00066 0.00014 2.56773 R8 2.55034 -0.00022 -0.00050 0.00029 -0.00022 2.55012 R9 2.73229 0.00032 0.00072 -0.00038 0.00034 2.73264 R10 2.50667 -0.00007 -0.00018 -0.00004 -0.00022 2.50645 R11 2.56829 0.00026 0.00076 -0.00009 0.00067 2.56896 R12 2.49965 0.00036 0.00130 -0.00086 0.00044 2.50009 R13 2.47031 -0.00002 -0.00025 0.00022 -0.00003 2.47028 R14 2.60566 0.00003 0.00028 -0.00017 0.00011 2.60577 R15 2.20909 0.00045 0.00056 -0.00016 0.00040 2.20950 R16 2.04371 -0.00004 0.00006 -0.00017 -0.00011 2.04360 R17 2.04501 -0.00014 -0.00062 0.00021 -0.00042 2.04459 R18 2.92786 0.00037 0.00245 -0.00082 0.00163 2.92949 R19 2.06454 -0.00028 -0.00150 0.00076 -0.00074 2.06379 R20 2.06499 -0.00016 -0.00077 0.00026 -0.00051 2.06448 R21 2.95313 0.00013 0.00194 0.00005 0.00199 2.95512 R22 2.87224 0.00009 0.00161 -0.00159 0.00002 2.87225 R23 2.88853 -0.00009 -0.00045 0.00002 -0.00043 2.88809 R24 2.83449 -0.00010 0.00055 -0.00008 0.00047 2.83496 R25 2.06817 -0.00013 -0.00092 0.00061 -0.00031 2.06786 R26 2.06471 0.00000 0.00007 -0.00011 -0.00004 2.06467 R27 2.06420 -0.00009 -0.00079 0.00047 -0.00032 2.06388 R28 2.06550 0.00001 0.00028 -0.00023 0.00004 2.06555 R29 2.59905 0.00006 -0.00002 -0.00009 -0.00011 2.59894 R30 2.04180 -0.00001 0.00016 -0.00018 -0.00002 2.04178 R31 2.76573 0.00004 -0.00021 0.00041 0.00020 2.76594 R32 2.69142 -0.00033 -0.00173 0.00082 -0.00091 2.69052 R33 2.65316 0.00023 0.00120 -0.00065 0.00055 2.65371 R34 2.65174 0.00032 0.00187 -0.00095 0.00092 2.65267 R35 2.61422 -0.00001 -0.00068 0.00060 -0.00008 2.61415 R36 2.05160 -0.00013 -0.00062 0.00024 -0.00038 2.05122 R37 2.65373 0.00024 0.00159 -0.00089 0.00071 2.65443 R38 2.04997 -0.00005 -0.00007 -0.00008 -0.00015 2.04982 R39 2.65121 0.00020 0.00105 -0.00056 0.00049 2.65170 R40 2.61708 -0.00006 -0.00080 0.00061 -0.00020 2.61689 R41 2.05015 -0.00002 0.00021 -0.00023 -0.00002 2.05013 R42 2.04955 -0.00002 -0.00004 -0.00006 -0.00009 2.04946 R43 2.63750 0.00013 0.00071 -0.00040 0.00031 2.63781 R44 2.63765 -0.00008 -0.00035 -0.00025 -0.00060 2.63706 R45 2.62036 -0.00002 0.00039 -0.00027 0.00012 2.62048 R46 2.04546 0.00006 0.00018 0.00003 0.00021 2.04567 R47 2.62015 0.00011 0.00072 -0.00019 0.00052 2.62067 R48 2.62856 -0.00016 -0.00080 0.00035 -0.00045 2.62811 R49 2.04787 0.00003 0.00019 -0.00004 0.00014 2.04801 R50 2.61771 0.00008 0.00019 -0.00002 0.00017 2.61788 R51 2.04857 -0.00006 -0.00029 0.00011 -0.00018 2.04840 A1 1.56000 -0.00008 0.00033 -0.00038 -0.00005 1.55994 A2 1.85886 -0.00018 -0.00180 0.00092 -0.00088 1.85798 A3 1.91450 0.00014 -0.00097 0.00130 0.00033 1.91483 A4 2.11869 -0.00017 -0.00127 -0.00019 -0.00145 2.11725 A5 2.24739 0.00002 0.00164 -0.00125 0.00041 2.24780 A6 1.77582 -0.00002 0.00276 -0.00279 -0.00004 1.77578 A7 1.77958 -0.00014 0.00215 -0.00223 -0.00009 1.77949 A8 1.95456 -0.00021 -0.00147 0.00109 -0.00037 1.95419 A9 2.02233 0.00003 -0.00321 0.00318 -0.00003 2.02231 A10 2.11368 -0.00001 0.00161 -0.00146 0.00015 2.11383 A11 2.14714 -0.00003 0.00161 -0.00173 -0.00012 2.14702 A12 1.93251 -0.00002 -0.00074 0.00055 -0.00019 1.93232 A13 2.13923 -0.00016 -0.00191 0.00006 -0.00185 2.13738 A14 2.21134 0.00019 0.00260 -0.00059 0.00202 2.21336 A15 1.96518 -0.00014 -0.00214 0.00015 -0.00199 1.96320 A16 1.88693 -0.00002 0.00137 -0.00137 -0.00001 1.88693 A17 1.87397 0.00012 0.00192 0.00004 0.00195 1.87592 A18 1.93292 0.00015 0.00051 -0.00023 0.00027 1.93319 A19 1.90852 -0.00001 0.00098 0.00029 0.00129 1.90981 A20 1.89416 -0.00010 -0.00265 0.00116 -0.00149 1.89267 A21 1.91301 0.00001 0.00152 0.00011 0.00162 1.91463 A22 1.92945 -0.00020 -0.00354 0.00177 -0.00178 1.92767 A23 1.86513 0.00008 0.00119 -0.00115 0.00003 1.86516 A24 1.90635 0.00005 -0.00004 0.00077 0.00072 1.90707 A25 1.92165 0.00003 -0.00060 -0.00052 -0.00112 1.92053 A26 1.92802 0.00004 0.00152 -0.00100 0.00051 1.92853 A27 1.93882 0.00003 -0.00151 0.00051 -0.00098 1.93783 A28 1.92865 -0.00052 -0.00399 0.00162 -0.00236 1.92629 A29 1.87983 0.00021 0.00266 -0.00118 0.00148 1.88131 A30 1.92093 0.00039 0.00370 -0.00098 0.00272 1.92365 A31 1.90533 -0.00017 -0.00071 0.00014 -0.00057 1.90476 A32 1.88901 0.00006 -0.00014 -0.00015 -0.00029 1.88872 A33 1.92367 0.00014 0.00061 0.00030 0.00090 1.92458 A34 1.93342 -0.00009 -0.00122 0.00063 -0.00059 1.93282 A35 1.93258 -0.00007 0.00005 -0.00066 -0.00061 1.93197 A36 1.89359 -0.00002 0.00032 -0.00009 0.00023 1.89382 A37 1.89025 0.00001 0.00075 -0.00029 0.00046 1.89072 A38 1.88912 0.00002 -0.00048 0.00010 -0.00038 1.88874 A39 1.98731 0.00012 0.00004 -0.00019 -0.00015 1.98716 A40 2.14256 -0.00007 -0.00124 -0.00032 -0.00157 2.14099 A41 2.15332 -0.00005 0.00123 0.00049 0.00172 2.15504 A42 1.93201 0.00002 -0.00106 0.00097 -0.00009 1.93192 A43 2.10167 -0.00001 0.00072 -0.00036 0.00035 2.10202 A44 2.24937 -0.00001 0.00034 -0.00063 -0.00029 2.24908 A45 1.99088 0.00014 0.00214 -0.00148 0.00067 1.99155 A46 2.08856 -0.00008 -0.00115 0.00080 -0.00035 2.08821 A47 2.20370 -0.00006 -0.00099 0.00068 -0.00030 2.20340 A48 2.11599 -0.00005 -0.00073 0.00043 -0.00030 2.11569 A49 2.09696 -0.00005 -0.00069 0.00051 -0.00019 2.09677 A50 2.07023 0.00010 0.00142 -0.00093 0.00049 2.07073 A51 2.11149 -0.00005 -0.00076 0.00052 -0.00024 2.11125 A52 2.09677 0.00005 0.00080 -0.00076 0.00004 2.09681 A53 2.07487 0.00001 -0.00003 0.00024 0.00020 2.07507 A54 2.09294 -0.00014 -0.00127 0.00061 -0.00066 2.09228 A55 2.10068 -0.00003 -0.00078 0.00047 -0.00031 2.10037 A56 2.08956 0.00017 0.00205 -0.00108 0.00097 2.09053 A57 2.09691 -0.00013 -0.00131 0.00069 -0.00062 2.09629 A58 2.09863 -0.00015 -0.00131 0.00063 -0.00068 2.09795 A59 2.08764 0.00028 0.00262 -0.00132 0.00130 2.08894 A60 2.09364 -0.00020 -0.00181 0.00086 -0.00095 2.09269 A61 2.08948 0.00017 0.00196 -0.00110 0.00085 2.09033 A62 2.10006 0.00003 -0.00015 0.00025 0.00010 2.10016 A63 2.11041 0.00001 -0.00020 0.00027 0.00007 2.11048 A64 2.08036 0.00002 0.00068 -0.00068 0.00001 2.08037 A65 2.09240 -0.00004 -0.00048 0.00041 -0.00007 2.09233 A66 2.10441 0.00005 0.00129 -0.00036 0.00093 2.10534 A67 2.13614 0.00009 -0.00006 -0.00043 -0.00049 2.13565 A68 2.04230 -0.00014 -0.00118 0.00074 -0.00043 2.04187 A69 2.09268 0.00005 0.00077 -0.00048 0.00029 2.09297 A70 2.08908 0.00005 0.00001 0.00018 0.00019 2.08927 A71 2.10141 -0.00010 -0.00077 0.00030 -0.00048 2.10094 A72 2.06982 -0.00006 0.00010 -0.00009 0.00001 2.06983 A73 2.07462 0.00008 0.00065 -0.00021 0.00044 2.07506 A74 2.13875 -0.00002 -0.00075 0.00030 -0.00046 2.13829 A75 2.06194 0.00001 0.00043 -0.00010 0.00033 2.06227 A76 2.10074 0.00002 -0.00034 0.00007 -0.00028 2.10046 A77 2.12051 -0.00003 -0.00009 0.00003 -0.00006 2.12045 A78 2.08088 -0.00003 -0.00038 -0.00001 -0.00039 2.08049 A79 2.12029 -0.00003 -0.00008 0.00012 0.00003 2.12032 A80 2.08200 0.00006 0.00046 -0.00010 0.00036 2.08236 A81 2.07961 -0.00008 -0.00074 -0.00013 -0.00087 2.07874 A82 2.05357 -0.00005 -0.00041 0.00062 0.00021 2.05378 A83 2.14982 0.00013 0.00110 -0.00045 0.00065 2.15047 A84 3.14093 0.00002 0.00218 -0.00312 -0.00094 3.13999 A85 3.14341 -0.00008 -0.00027 -0.00102 -0.00129 3.14212 D1 0.00063 -0.00005 -0.00211 0.00354 0.00144 0.00206 D2 3.14036 -0.00000 0.00699 -0.00374 0.00324 -3.13958 D3 0.00375 0.00006 0.00197 -0.00337 -0.00140 0.00235 D4 -3.12148 0.00003 0.00183 -0.00159 0.00024 -3.12124 D5 1.25904 -0.00018 -0.01758 -0.00022 -0.01780 1.24124 D6 -0.84329 -0.00012 -0.01625 -0.00236 -0.01860 -0.86190 D7 -2.94214 -0.00010 -0.01678 -0.00145 -0.01823 -2.96037 D8 0.00615 -0.00001 0.00195 -0.00061 0.00135 0.00749 D9 3.07671 -0.00009 -0.00495 -0.00256 -0.00762 3.06909 D10 -0.00796 0.00001 -0.00161 0.00010 -0.00152 -0.00949 D11 -3.13484 0.00006 0.00100 -0.00125 -0.00024 -3.13508 D12 -3.07178 0.00011 0.00630 0.00217 0.00841 -3.06337 D13 0.08452 0.00016 0.00892 0.00082 0.00969 0.09422 D14 -1.47566 0.00020 0.00843 0.00330 0.01175 -1.46391 D15 2.66645 0.00011 0.00827 0.00445 0.01272 2.67917 D16 0.62594 0.00018 0.00968 0.00378 0.01345 0.63939 D17 1.58012 0.00010 -0.00019 0.00107 0.00089 1.58102 D18 -0.56095 0.00001 -0.00036 0.00222 0.00186 -0.55909 D19 -2.60145 0.00008 0.00106 0.00155 0.00258 -2.59887 D20 -0.00264 -0.00000 -0.00173 0.00094 -0.00080 -0.00344 D21 3.13034 -0.00000 -0.00103 0.00018 -0.00085 3.12949 D22 -0.00188 0.00001 0.00081 -0.00089 -0.00006 -0.00194 D23 -3.13468 0.00001 0.00010 -0.00011 -0.00002 -3.13470 D24 0.00580 -0.00001 0.00052 0.00042 0.00094 0.00674 D25 3.13193 -0.00006 -0.00227 0.00185 -0.00045 3.13148 D26 -0.00484 0.00004 0.00161 -0.00266 -0.00105 -0.00589 D27 3.13862 -0.00002 -0.00754 0.00468 -0.00287 3.13575 D28 0.00789 0.00001 -0.00003 -0.00003 -0.00006 0.00784 D29 3.14071 0.00001 0.00048 0.00124 0.00172 -3.14075 D30 1.09703 0.00016 0.01547 -0.00164 0.01383 1.11086 D31 -3.06984 -0.00005 0.01202 0.00108 0.01311 -3.05674 D32 -0.94986 0.00004 0.01348 0.00000 0.01349 -0.93638 D33 -3.07112 0.00015 0.01610 -0.00347 0.01264 -3.05848 D34 -0.95481 -0.00006 0.01265 -0.00074 0.01191 -0.94290 D35 1.16517 0.00003 0.01411 -0.00182 0.01229 1.17747 D36 -0.98459 0.00011 0.01377 -0.00199 0.01178 -0.97281 D37 1.13173 -0.00011 0.01032 0.00074 0.01105 1.14278 D38 -3.03148 -0.00001 0.01178 -0.00034 0.01143 -3.02005 D39 -1.00589 -0.00014 0.00097 0.00071 0.00167 -1.00422 D40 1.13142 0.00001 0.00189 0.00094 0.00282 1.13425 D41 -3.09164 -0.00008 0.00106 0.00097 0.00203 -3.08962 D42 -3.11219 -0.00005 0.00136 -0.00103 0.00032 -3.11187 D43 -0.97488 0.00010 0.00228 -0.00080 0.00147 -0.97340 D44 1.08524 0.00001 0.00145 -0.00077 0.00067 1.08592 D45 1.05488 -0.00014 0.00116 -0.00024 0.00093 1.05581 D46 -3.09099 0.00001 0.00208 -0.00001 0.00208 -3.08892 D47 -1.03087 -0.00008 0.00125 0.00002 0.00128 -1.02960 D48 -0.00009 -0.00008 0.00180 -0.00089 0.00090 0.00081 D49 -3.11283 -0.00010 -0.00061 0.00093 0.00031 -3.11252 D50 2.07632 -0.00000 0.00398 -0.00173 0.00225 2.07856 D51 -1.03642 -0.00003 0.00157 0.00010 0.00166 -1.03477 D52 -2.09986 0.00009 0.00449 -0.00176 0.00274 -2.09711 D53 1.07059 0.00007 0.00208 0.00006 0.00215 1.07274 D54 1.01231 -0.00015 0.00329 0.00089 0.00418 1.01649 D55 3.10819 -0.00014 0.00329 0.00138 0.00468 3.11287 D56 -1.07887 -0.00021 0.00192 0.00148 0.00341 -1.07547 D57 -1.12947 0.00023 0.00680 -0.00083 0.00597 -1.12350 D58 0.96641 0.00024 0.00681 -0.00034 0.00646 0.97288 D59 3.06253 0.00017 0.00544 -0.00024 0.00520 3.06773 D60 3.08276 0.00002 0.00520 -0.00016 0.00504 3.08781 D61 -1.10454 0.00003 0.00521 0.00033 0.00554 -1.09900 D62 0.99158 -0.00004 0.00384 0.00043 0.00427 0.99585 D63 2.25269 0.00006 0.00660 0.00403 0.01063 2.26332 D64 -0.89094 0.00012 0.01655 -0.00395 0.01261 -0.87833 D65 -1.88275 0.00000 0.00454 0.00511 0.00964 -1.87311 D66 1.25681 0.00006 0.01449 -0.00287 0.01162 1.26843 D67 0.19819 0.00006 0.00574 0.00462 0.01036 0.20856 D68 -2.94543 0.00012 0.01569 -0.00335 0.01234 -2.93309 D69 -0.00732 -0.00005 -0.00156 0.00269 0.00113 -0.00618 D70 -3.13945 -0.00006 -0.00211 0.00132 -0.00078 -3.14023 D71 3.11614 -0.00002 -0.00139 0.00072 -0.00067 3.11548 D72 -0.01599 -0.00002 -0.00194 -0.00065 -0.00259 -0.01858 D73 3.01232 -0.00002 -0.00396 0.00092 -0.00304 3.00928 D74 -0.13084 0.00000 -0.00265 0.00112 -0.00152 -0.13237 D75 -0.13921 -0.00001 -0.00337 0.00235 -0.00102 -0.14023 D76 3.00081 0.00001 -0.00205 0.00255 0.00050 3.00131 D77 3.13514 0.00002 0.00116 0.00073 0.00190 3.13704 D78 -0.01781 0.00003 0.00177 0.00047 0.00224 -0.01557 D79 -0.00490 0.00001 -0.00013 0.00054 0.00041 -0.00450 D80 3.12533 0.00002 0.00047 0.00027 0.00075 3.12608 D81 -3.13647 -0.00003 -0.00160 -0.00068 -0.00228 -3.13875 D82 -0.00125 -0.00002 -0.00095 -0.00068 -0.00163 -0.00288 D83 0.00360 -0.00001 -0.00032 -0.00048 -0.00081 0.00279 D84 3.13881 -0.00000 0.00033 -0.00049 -0.00016 3.13865 D85 0.00267 0.00000 0.00057 -0.00020 0.00038 0.00304 D86 3.13938 -0.00000 0.00028 -0.00037 -0.00009 3.13929 D87 -3.12770 -0.00001 -0.00003 0.00007 0.00004 -3.12767 D88 0.00901 -0.00001 -0.00033 -0.00010 -0.00042 0.00858 D89 3.14134 -0.00001 -0.00059 -0.00034 -0.00093 3.14041 D90 0.00094 -0.00001 -0.00057 -0.00020 -0.00077 0.00017 D91 0.00460 -0.00001 -0.00029 -0.00018 -0.00047 0.00413 D92 -3.13580 -0.00001 -0.00027 -0.00004 -0.00031 -3.13611 D93 3.14056 0.00001 0.00014 0.00039 0.00054 3.14110 D94 0.00092 0.00001 0.00019 0.00019 0.00038 0.00130 D95 -0.00223 0.00001 0.00012 0.00025 0.00037 -0.00185 D96 3.14132 0.00001 0.00017 0.00005 0.00021 3.14153 D97 -0.00008 0.00000 0.00033 0.00009 0.00042 0.00034 D98 -3.13525 -0.00001 -0.00034 0.00010 -0.00023 -3.13548 D99 3.13955 0.00000 0.00028 0.00030 0.00058 3.14013 D100 0.00438 -0.00000 -0.00038 0.00031 -0.00007 0.00431 D101 -3.11806 -0.00001 -0.00079 0.00053 -0.00026 -3.11832 D102 0.01941 0.00001 0.00014 0.00012 0.00026 0.01967 D103 -0.00382 0.00002 0.00151 -0.00122 0.00030 -0.00352 D104 3.13365 0.00003 0.00245 -0.00163 0.00082 3.13447 D105 -0.00252 0.00003 0.00244 -0.00218 0.00025 -0.00227 D106 3.11790 0.00000 -0.00051 0.00025 -0.00026 3.11764 D107 -3.11623 0.00001 0.00006 -0.00040 -0.00034 -3.11657 D108 0.00420 -0.00002 -0.00288 0.00202 -0.00086 0.00334 D109 -3.14133 -0.00001 -0.00073 0.00049 -0.00024 -3.14157 D110 0.00096 -0.00001 0.00044 -0.00036 0.00009 0.00104 D111 0.00441 -0.00002 -0.00167 0.00090 -0.00077 0.00365 D112 -3.13648 -0.00002 -0.00050 0.00006 -0.00044 -3.13693 D113 -3.13911 0.00000 0.00002 0.00035 0.00038 -3.13873 D114 -0.00022 -0.00000 0.00037 -0.00033 0.00004 -0.00018 D115 0.00179 0.00000 -0.00115 0.00120 0.00006 0.00184 D116 3.14068 -0.00000 -0.00081 0.00052 -0.00029 3.14039 D117 -0.00149 -0.00000 -0.00015 -0.00043 -0.00058 -0.00207 D118 3.13624 -0.00001 -0.00020 -0.00034 -0.00054 3.13570 D119 -3.14035 -0.00000 -0.00050 0.00026 -0.00024 -3.14059 D120 -0.00262 -0.00001 -0.00054 0.00035 -0.00020 -0.00282 D121 3.11917 -0.00001 -0.00068 0.00118 0.00049 3.11967 D122 -0.00155 0.00001 0.00223 -0.00121 0.00102 -0.00053 D123 -0.01864 -0.00001 -0.00064 0.00109 0.00045 -0.01819 D124 -3.13937 0.00002 0.00227 -0.00129 0.00098 -3.13839 Item Value Threshold Converged? Maximum Force 0.000524 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.092247 0.000006 NO RMS Displacement 0.017941 0.000004 NO Predicted change in Energy=-2.110318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899564 8.115675 6.737644 2 9 0 -1.900468 10.875807 2.936125 3 9 0 2.385006 9.407588 -0.054279 4 8 0 1.156072 8.367290 4.460543 5 7 0 1.100017 11.255668 4.983707 6 7 0 2.305588 11.018695 5.563993 7 7 0 2.408908 12.841079 4.204215 8 7 0 -0.472127 7.311903 6.514889 9 7 0 3.599625 4.010317 12.061800 10 6 0 3.044313 11.999185 5.061849 11 6 0 1.186942 12.334703 4.177983 12 6 0 -0.017553 10.359216 5.179843 13 6 0 0.013050 9.152101 4.207674 14 6 0 -1.285994 8.302725 4.398610 15 6 0 -1.278156 7.076088 3.486996 16 6 0 -1.429303 7.882724 5.831669 17 6 0 -2.150580 7.399931 8.101416 18 6 0 -0.857629 7.033413 7.809196 19 6 0 2.840639 4.526538 11.337563 20 6 0 0.088125 6.392818 8.724358 21 6 0 -0.210398 6.236568 10.087620 22 6 0 0.685118 5.625507 10.946866 23 6 0 1.914720 5.154909 10.457270 24 6 0 2.226130 5.308645 9.097708 25 6 0 1.320683 5.920231 8.246949 26 6 0 0.122792 9.641570 2.772903 27 6 0 1.217874 9.288139 1.982757 28 6 0 1.316899 9.765552 0.684604 29 6 0 0.360306 10.596471 0.120936 30 6 0 -0.734241 10.959213 0.898451 31 6 0 -0.830797 10.480537 2.194856 32 1 0 4.084456 12.111642 5.335603 33 1 0 0.341432 12.710173 3.616951 34 1 0 1.002280 7.922639 5.313337 35 1 0 -2.140383 8.935885 4.140651 36 1 0 -2.698776 7.274416 9.023984 37 1 0 -1.150299 6.605981 10.485543 38 1 0 0.445029 5.512024 11.998575 39 1 0 3.175459 4.945710 8.718201 40 1 0 1.559314 6.033775 7.195112 41 1 0 1.987425 8.644542 2.389486 42 1 0 0.473594 10.950092 -0.897226 43 1 0 -1.510874 11.610377 0.513996 44 1 0 -0.938662 10.932756 5.056071 45 1 0 0.028632 9.997561 6.209684 46 1 0 -0.401061 6.457712 3.692014 47 1 0 -2.173548 6.471010 3.644988 48 1 0 -1.249375 7.375907 2.436275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802923 0.000000 3 F 8.702065 5.428026 0.000000 4 O 4.657970 4.237799 4.793341 0.000000 5 N 5.378895 3.652369 5.517961 2.935911 0.000000 6 N 6.074422 4.961554 5.845250 3.093371 1.358782 7 N 7.545037 4.903169 5.470302 4.652966 2.198711 8 N 2.566733 5.248726 7.463851 2.825812 4.513252 9 N 9.350939 12.675327 13.319355 9.095783 10.432764 10 C 7.295178 5.498322 5.772852 4.137352 2.083077 11 C 6.407152 3.633550 5.283503 3.977582 1.349467 12 C 3.970668 2.974308 5.837287 2.421272 1.446050 13 C 3.994778 2.872203 4.884229 1.409386 2.491730 14 C 2.847749 3.022779 5.875813 2.443704 3.841257 15 C 3.778414 3.889550 5.603149 2.922407 5.036343 16 C 1.742620 4.191029 7.177642 2.966303 4.300379 17 C 1.712642 6.230931 9.545553 5.012553 5.929014 18 C 2.547355 6.292720 8.830947 4.128886 5.444558 19 C 8.184809 11.548830 12.401867 8.054970 9.417136 20 C 3.980145 7.586523 9.561850 4.818628 6.218015 21 C 4.688816 8.690383 10.938446 6.170187 7.277258 22 C 6.063698 9.920831 11.756656 7.057731 8.211585 23 C 6.766025 10.190778 11.348970 6.845121 8.236680 24 C 6.302544 9.272929 10.029229 5.657176 7.318485 25 C 4.990838 7.945968 9.066688 4.511327 6.258142 26 C 5.213652 2.375618 3.628404 2.353633 2.906534 27 C 6.398197 3.626797 2.350740 2.644088 3.590370 28 C 7.559097 4.080865 1.347197 4.029728 4.555191 29 C 7.782154 3.621383 2.354475 4.943144 4.962686 30 C 6.846203 2.349288 3.611778 4.793730 4.487951 31 C 5.523522 1.360115 4.068319 3.680598 3.479449 32 H 8.167619 6.565371 6.265051 4.833357 3.124643 33 H 6.430567 2.975658 5.344268 4.498435 2.135195 34 H 4.158161 4.774755 5.738319 0.973973 3.350716 35 H 2.827273 2.296027 6.188626 3.360394 4.073369 36 H 2.444460 7.118240 10.621211 6.072827 6.826789 37 H 4.402937 8.705624 11.464520 6.687465 7.546769 38 H 6.755939 10.788862 12.814454 8.091975 9.089931 39 H 7.132825 9.714087 9.873681 5.823469 7.620333 40 H 4.942184 7.318083 8.038535 3.617425 5.689414 41 H 6.562686 4.515869 2.590810 2.248842 3.786219 42 H 8.814951 4.509575 2.596801 5.986846 5.922091 43 H 7.271533 2.560875 4.511440 5.762416 5.188534 44 H 3.822142 2.328623 6.283995 3.365142 2.065363 45 H 3.520592 3.899864 6.718467 2.643558 2.057601 46 H 4.274017 4.726431 5.522558 2.581043 5.190577 47 H 3.577225 4.469821 6.564182 3.917572 5.949904 48 H 4.666064 3.594867 4.851733 3.296464 5.202077 6 7 8 9 10 6 N 0.000000 7 N 2.276127 0.000000 8 N 4.728659 6.649163 0.000000 9 N 9.644345 11.880312 7.632028 0.000000 10 C 1.326357 1.359434 6.037159 10.636244 0.000000 11 C 2.214558 1.322991 5.782920 11.716271 2.084135 12 C 2.445295 3.605441 3.357842 10.037620 3.475406 13 C 3.252615 4.398716 2.990814 10.049316 4.245475 14 C 4.651244 5.855488 2.474418 10.050797 5.731950 15 C 5.718505 6.880696 3.142201 10.330487 6.738011 16 C 4.884197 6.478098 1.307215 8.893828 6.127896 17 C 6.276257 8.098345 2.311281 7.761377 7.574894 18 C 5.561417 7.575957 1.378912 6.862278 6.887086 19 C 8.704510 10.963696 6.480035 1.169215 9.760457 20 C 6.025263 8.209616 2.457713 5.398654 7.320134 21 C 7.047136 9.224683 3.740221 4.834237 8.310191 22 C 7.790233 10.024933 4.881144 3.513725 8.990161 23 C 7.647283 9.920793 5.088421 2.592973 8.788098 24 C 6.715514 8.984277 4.238465 3.515392 7.856265 25 C 5.844881 8.088638 2.854987 4.836779 7.075976 26 C 3.801481 4.184715 4.447892 11.405393 4.396920 27 C 4.123493 4.356239 5.225116 11.623908 4.490707 28 C 5.133839 4.799897 6.573677 12.952766 5.208968 29 C 5.795624 5.090010 7.236295 14.016235 5.795181 30 C 5.568786 4.934458 6.701936 13.845212 5.717770 31 C 4.634395 4.483902 5.369504 12.603530 5.053951 32 H 2.100253 2.149320 6.722400 10.540790 1.081427 33 H 3.241909 2.153247 6.180716 12.554632 3.146236 34 H 3.368532 5.234483 1.997650 8.221570 4.566330 35 H 5.111816 5.995884 3.325267 10.952329 6.092084 36 H 7.143867 8.961381 3.354837 7.717028 8.426448 37 H 7.459012 9.539365 4.089540 5.637715 8.723410 38 H 8.671157 10.877680 5.843933 3.494366 9.846710 39 H 6.898323 9.126912 4.874252 3.497790 7.945918 40 H 5.297821 7.483760 2.494608 5.651717 6.507084 41 H 3.976849 4.591494 4.984403 10.845685 4.417257 42 H 6.716268 5.774597 8.310852 15.028936 6.574174 43 H 6.357510 5.522412 7.454300 14.738720 6.448555 44 H 3.284894 3.946338 3.931460 10.844189 4.123275 45 H 2.577627 4.215829 2.748940 9.101996 3.797151 46 H 5.624306 6.993257 2.950138 9.594193 6.667456 47 H 6.665334 7.866983 3.440678 10.498917 7.732676 48 H 5.974135 6.810048 4.152506 11.291179 6.834040 11 12 13 14 15 11 C 0.000000 12 C 2.521325 0.000000 13 C 3.392323 1.550218 0.000000 14 C 4.735074 2.539374 1.563781 0.000000 15 C 5.848693 3.903048 2.548808 1.528313 0.000000 16 C 5.422134 2.924197 2.515763 1.500199 2.484149 17 C 7.133327 4.673623 4.786713 3.908109 4.707320 18 C 6.743119 4.322058 4.268241 3.664253 4.342819 19 C 10.722021 8.950246 8.956920 8.912786 9.224753 20 C 7.561939 5.320438 5.293365 4.924230 5.455597 21 C 8.606022 6.412463 6.566889 6.147418 6.738927 22 C 9.543737 7.494017 7.635788 7.343871 7.849095 23 C 9.566010 7.659616 7.658417 7.540602 7.903803 24 C 8.639971 6.774366 6.601690 6.586429 6.847187 25 C 7.597356 5.559010 5.335788 5.223098 5.545009 26 C 3.218638 2.515567 1.519931 2.533793 3.009034 27 C 3.755200 3.590940 2.533843 3.616178 3.658699 28 C 4.338332 4.726560 3.806358 4.765370 4.671288 29 C 4.490480 5.078544 4.348358 5.125433 5.138873 30 C 4.042059 4.382232 3.843833 4.428597 4.698412 31 C 3.382602 3.096165 2.555045 3.131549 3.668792 32 H 3.128167 4.463377 5.158241 6.650378 7.584970 33 H 1.081952 2.845787 3.621693 4.762888 5.863691 34 H 4.559544 2.644766 1.926822 2.493469 3.041802 35 H 4.756516 2.759021 2.165298 1.094265 2.151638 36 H 8.011806 5.610915 5.837512 4.944437 5.719767 37 H 8.835511 6.596994 6.873700 6.320451 7.015483 38 H 10.404857 8.378804 8.610164 8.279126 8.823981 39 H 8.897472 7.212582 6.931047 7.059247 7.192962 40 H 6.995957 5.025659 4.586903 4.589590 4.784117 41 H 4.178132 3.840070 2.731589 3.855994 3.785314 42 H 5.308838 6.125450 5.431839 6.176616 6.107204 43 H 4.607348 5.056238 4.691345 5.106991 5.427031 44 H 2.693453 1.092113 2.190038 2.733122 4.177456 45 H 3.306316 1.092474 2.173267 2.807258 4.201872 46 H 6.107122 4.193142 2.774369 2.164823 1.092574 47 H 6.779371 4.703428 3.505150 2.170456 1.092157 48 H 5.793000 4.236117 2.808280 2.170505 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.430037 0.000000 18 C 2.226826 1.375300 0.000000 19 C 7.733773 6.606156 5.693064 0.000000 20 C 3.590272 2.532613 1.463671 4.229442 0.000000 21 C 4.723206 3.010436 2.499017 3.714214 1.404283 22 C 5.977545 4.391623 3.769249 2.450846 2.425842 23 C 6.326108 5.207383 4.269308 1.423760 2.805683 24 C 5.536703 4.951935 3.760938 2.450768 2.426085 25 C 4.152996 3.776288 2.485124 3.715446 1.403730 26 C 3.854684 6.211780 5.755689 10.339422 6.780517 27 C 4.878203 7.235316 6.583228 10.621610 7.423503 28 C 6.130166 8.522245 7.934290 11.968900 8.804707 29 C 6.571118 8.956030 8.560846 12.992646 9.579334 30 C 5.855300 8.158260 7.948932 12.772397 9.097970 31 C 4.509241 6.791127 6.588187 11.511674 7.758110 32 H 6.966446 8.290091 7.505416 9.752149 7.756241 33 H 5.598638 7.383713 7.158091 11.525006 8.127653 34 H 2.486535 4.241124 3.237174 7.155722 3.848519 35 H 2.115260 4.248166 4.327018 9.800432 5.695946 36 H 3.488908 1.080466 2.218922 6.602166 2.938334 37 H 4.833886 2.704622 2.726020 4.580132 2.163539 38 H 6.867610 5.048686 4.643537 2.673400 3.409352 39 H 6.177535 5.896635 4.631478 2.673736 3.409662 40 H 3.769538 4.055993 2.686632 4.590584 2.152186 41 H 4.909483 7.162282 6.329560 9.887062 6.986287 42 H 7.635954 10.023248 9.639208 14.019808 10.653273 43 H 6.494590 8.700920 8.636855 13.647931 9.858486 44 H 3.185118 4.819099 4.774006 9.735496 5.926352 45 H 2.596345 3.882692 3.482824 8.008409 4.395599 46 H 2.768765 4.836467 4.182233 8.525987 5.056481 47 H 2.707103 4.552270 4.403245 9.386093 5.560690 48 H 3.437723 5.736425 5.398060 10.201963 6.503488 21 22 23 24 25 21 C 0.000000 22 C 1.383347 0.000000 23 C 2.413038 1.404666 0.000000 24 C 2.788841 2.427860 1.403218 0.000000 25 C 2.415025 2.789329 2.413321 1.384797 0.000000 26 C 8.075280 9.124618 9.076929 7.949933 6.726700 27 C 8.777291 9.698142 9.454446 8.214346 7.112909 28 C 10.158891 11.083913 10.822219 9.564049 8.483842 29 C 10.893541 11.917078 11.784167 10.584178 9.424523 30 C 10.344980 11.464451 11.492518 10.388481 9.144095 31 C 8.982867 10.122599 10.206257 9.151101 7.877379 32 H 8.691601 9.225602 8.907040 7.992971 7.378885 33 H 9.169604 10.199915 10.312479 9.400712 8.276420 34 H 5.206458 6.092131 5.912100 4.759437 3.566104 35 H 6.810109 8.078776 8.404720 7.536293 6.159126 36 H 2.898357 4.226951 5.275506 5.303243 4.312035 37 H 1.085460 2.131409 3.391276 3.874202 3.404013 38 H 2.146229 1.084718 2.159431 3.410090 3.874029 39 H 3.873712 3.410406 2.158145 1.084884 2.147548 40 H 3.397000 3.873831 3.397116 2.142506 1.084527 41 H 8.360025 9.167297 8.790447 7.495694 6.494327 42 H 11.972969 12.987628 12.829091 11.610169 10.470578 43 H 11.055466 12.226440 12.340035 11.285262 10.009697 44 H 6.921057 8.093517 8.408225 7.614549 6.357023 45 H 5.407456 6.479716 6.711973 5.929216 4.737558 46 H 6.402267 7.382766 7.268344 6.119151 4.899053 47 H 6.739171 7.886968 8.053151 7.102141 5.804399 48 H 7.805168 8.901479 8.903971 7.792779 6.518292 26 27 28 29 30 26 C 0.000000 27 C 1.395869 0.000000 28 C 2.408787 1.386697 0.000000 29 C 2.828635 2.431776 1.386801 0.000000 30 C 2.446274 2.789079 2.382799 1.390735 0.000000 31 C 1.395470 2.379885 2.721151 2.394433 1.385322 32 H 5.325736 5.237464 5.898754 6.584663 6.651033 33 H 3.190070 3.892179 4.268605 4.085366 3.407811 34 H 3.190929 3.606083 4.992041 5.875588 5.632717 35 H 2.736912 4.007303 4.958367 5.016881 4.072217 36 H 7.255390 8.305065 9.585231 9.982900 9.135722 37 H 8.385725 9.224943 10.589067 11.208524 10.537365 38 H 10.112864 10.731866 12.118523 12.920414 12.420761 39 H 8.168014 8.249547 9.551115 10.666262 10.611148 40 H 5.885212 6.154357 7.508104 8.502927 8.316746 41 H 2.148938 1.082522 2.147764 3.406445 3.871480 42 H 3.912178 3.407396 2.148601 1.083761 2.164118 43 H 3.412876 3.872482 3.380649 2.164212 1.083964 44 H 2.829612 4.098863 5.055655 5.114290 4.162727 45 H 3.456452 4.447976 5.678025 6.127116 5.451234 46 H 3.355017 3.681552 4.789332 5.519203 5.308344 47 H 4.010756 4.711791 5.639246 5.988221 5.455185 48 H 2.670092 3.154303 3.919760 4.280642 3.933237 31 32 33 34 35 31 C 0.000000 32 H 6.056774 0.000000 33 H 2.892707 4.161998 0.000000 34 H 4.430343 5.200774 5.122004 0.000000 35 H 2.808395 7.089567 4.547408 3.504025 0.000000 36 H 7.772101 9.111265 8.247807 5.280806 5.188374 37 H 9.156951 9.178063 9.309349 5.754902 6.831279 38 H 11.064663 10.059602 11.048787 7.128395 8.952885 39 H 9.446610 7.976142 9.712947 5.017760 8.070541 40 H 7.105553 6.839194 7.672077 2.723815 5.607114 41 H 3.369145 5.009783 4.554704 3.168684 4.493358 42 H 3.388641 7.296278 4.846974 6.929363 6.022468 43 H 2.136429 7.403166 3.777423 6.553550 4.549924 44 H 2.898740 5.167168 2.620863 3.590856 2.503921 45 H 4.134094 4.656508 3.765418 2.461042 3.180044 46 H 4.313847 7.401903 6.296840 2.596933 3.060696 47 H 4.470142 8.592876 6.727040 3.869948 2.514437 48 H 3.142009 7.699548 5.690260 3.694097 2.476353 36 37 38 39 40 36 H 0.000000 37 H 2.231757 0.000000 38 H 4.673086 2.455826 0.000000 39 H 6.326374 4.959050 4.305440 0.000000 40 H 4.797426 4.300739 4.958540 2.472976 0.000000 41 H 8.237372 8.918923 10.223808 7.425996 5.485747 42 H 11.045585 12.291288 13.995539 11.653717 9.530734 43 H 9.624529 11.162694 13.149564 11.562373 9.228317 44 H 5.676776 6.945857 8.916126 8.135226 5.900457 45 H 4.772270 5.583517 7.335168 6.458821 4.361840 46 H 5.863139 6.836327 8.402925 6.351393 4.036643 47 H 5.463966 6.917979 8.806760 7.528339 5.169991 48 H 6.746034 8.086614 9.888511 8.059008 5.686526 41 42 43 44 45 41 H 0.000000 42 H 4.290656 0.000000 43 H 4.954971 2.523022 0.000000 44 H 4.572591 6.118539 4.627855 0.000000 45 H 4.501271 7.184253 6.116545 1.772307 0.000000 46 H 3.490511 6.481329 6.154790 4.709106 4.365069 47 H 4.859447 6.906609 6.054365 4.839760 4.885061 48 H 3.476852 5.182244 4.657711 4.428437 4.769171 46 47 48 46 H 0.000000 47 H 1.773161 0.000000 48 H 1.771892 1.770289 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): 0.2391851 0.0704431 0.0647502 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 3123.4418624590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.022968 -0.006866 0.006793 Rot= 1.000000 0.000232 0.000290 -0.000520 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 2385. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2390 575. Error on total polarization charges = 0.00939 SCF Done: E(RM06L) = -1795.28760957 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030358 0.000143076 0.000080663 2 9 0.000030377 0.000095115 -0.000098162 3 9 0.000208316 -0.000080959 -0.000141805 4 8 0.000167877 -0.000074910 -0.000128346 5 7 0.000129658 0.000322095 0.000299622 6 7 0.000063324 -0.000068955 -0.000056088 7 7 0.000153290 0.000114440 -0.000135804 8 7 0.000009039 0.000171471 -0.000008199 9 7 0.000046384 -0.000014079 -0.000022546 10 6 -0.000114610 -0.000041400 -0.000041638 11 6 -0.000108485 -0.000173315 0.000132114 12 6 -0.000074560 -0.000231726 -0.000122445 13 6 -0.000189874 0.000147823 -0.000046303 14 6 -0.000026010 -0.000131103 -0.000066644 15 6 0.000040869 0.000022532 0.000059366 16 6 0.000128505 -0.000056027 -0.000079619 17 6 -0.000105156 -0.000132053 -0.000155522 18 6 0.000103693 0.000011896 0.000071646 19 6 -0.000045415 0.000010003 0.000094689 20 6 0.000081906 0.000014707 -0.000014459 21 6 -0.000006456 0.000014847 -0.000100032 22 6 0.000142697 -0.000053977 0.000008271 23 6 -0.000064060 0.000016563 -0.000031075 24 6 0.000031018 -0.000035416 0.000048106 25 6 -0.000147243 0.000082399 0.000034395 26 6 -0.000015743 -0.000174383 0.000014102 27 6 0.000055249 -0.000001723 0.000018751 28 6 -0.000349059 0.000150908 0.000287730 29 6 0.000145864 -0.000024575 -0.000060292 30 6 -0.000061389 -0.000025898 0.000033489 31 6 -0.000137210 -0.000135285 -0.000066645 32 1 -0.000003752 0.000023463 -0.000009728 33 1 -0.000011420 0.000117634 0.000128522 34 1 -0.000080033 0.000014508 0.000138211 35 1 0.000032532 0.000027031 0.000043374 36 1 -0.000011224 -0.000017440 -0.000021436 37 1 -0.000002016 -0.000010222 0.000006113 38 1 0.000017831 -0.000008509 -0.000017810 39 1 -0.000038591 0.000001070 0.000016704 40 1 0.000004119 -0.000006081 -0.000005707 41 1 0.000023879 -0.000022321 -0.000010824 42 1 -0.000028554 0.000007202 0.000012308 43 1 0.000009815 0.000008003 -0.000020090 44 1 0.000072704 0.000003526 -0.000051334 45 1 -0.000019034 0.000017369 -0.000010258 46 1 -0.000034716 -0.000021613 -0.000014298 47 1 -0.000054313 -0.000021193 -0.000003173 48 1 -0.000000378 0.000025481 0.000012107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349059 RMS 0.000095662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473980 RMS 0.000085341 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= -2.29D-05 DEPred=-2.11D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 7.1352D-01 1.9672D-01 Trust test= 1.09D+00 RLast= 6.56D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00379 0.00450 0.00640 0.00832 Eigenvalues --- 0.00889 0.01199 0.01286 0.01515 0.01582 Eigenvalues --- 0.01700 0.01806 0.01868 0.01956 0.02042 Eigenvalues --- 0.02052 0.02125 0.02132 0.02142 0.02163 Eigenvalues --- 0.02174 0.02177 0.02196 0.02201 0.02209 Eigenvalues --- 0.02218 0.02230 0.02240 0.02247 0.02256 Eigenvalues --- 0.02258 0.02294 0.02433 0.02481 0.02489 Eigenvalues --- 0.02687 0.03123 0.04349 0.04609 0.05083 Eigenvalues --- 0.05411 0.05569 0.05632 0.05739 0.05904 Eigenvalues --- 0.06491 0.07262 0.08172 0.09563 0.12538 Eigenvalues --- 0.15759 0.15841 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16022 0.16132 0.16289 0.17702 Eigenvalues --- 0.18644 0.18976 0.20319 0.22022 0.22204 Eigenvalues --- 0.22440 0.22848 0.23388 0.23507 0.23749 Eigenvalues --- 0.24144 0.24544 0.24913 0.24963 0.24991 Eigenvalues --- 0.24998 0.25008 0.25163 0.25701 0.26514 Eigenvalues --- 0.28344 0.29334 0.29541 0.29873 0.30472 Eigenvalues --- 0.31699 0.33691 0.34197 0.34354 0.34476 Eigenvalues --- 0.34546 0.34619 0.34774 0.35167 0.35222 Eigenvalues --- 0.35392 0.35434 0.35474 0.35524 0.35616 Eigenvalues --- 0.35711 0.35787 0.35960 0.36050 0.36389 Eigenvalues --- 0.37249 0.40076 0.41434 0.41890 0.42279 Eigenvalues --- 0.43037 0.43852 0.44681 0.45185 0.46317 Eigenvalues --- 0.46672 0.46701 0.46937 0.47170 0.47444 Eigenvalues --- 0.47718 0.48121 0.48937 0.50711 0.51437 Eigenvalues --- 0.52859 0.53470 0.54659 0.58425 0.62616 Eigenvalues --- 0.64335 0.66327 1.22380 Eigenvalue 1 is 7.04D-05 Eigenvector: D30 D31 D32 D33 D16 1 0.27713 0.26958 0.26736 0.25152 0.25135 D15 D34 D36 D35 D14 1 0.25073 0.24398 0.24353 0.24175 0.24021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.85721594D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03549 3.00000 -1.01894 -1.15008 -0.81032 RFO-DIIS coefs: 0.38570 0.55814 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11024341 RMS(Int)= 0.00516512 Iteration 2 RMS(Cart)= 0.00890020 RMS(Int)= 0.00002866 Iteration 3 RMS(Cart)= 0.00006280 RMS(Int)= 0.00001316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29308 -0.00000 -0.00010 -0.00052 -0.00061 3.29246 R2 3.23642 -0.00007 0.00004 0.00042 0.00045 3.23688 R3 2.57024 -0.00005 0.00041 0.00148 0.00190 2.57214 R4 2.54583 0.00027 -0.00064 -0.00045 -0.00109 2.54474 R5 2.66335 0.00011 -0.00025 -0.00060 -0.00085 2.66251 R6 1.84054 0.00013 -0.00043 -0.00057 -0.00100 1.83954 R7 2.56773 -0.00001 -0.00040 -0.00074 -0.00113 2.56660 R8 2.55012 -0.00008 0.00049 0.00000 0.00050 2.55062 R9 2.73264 0.00023 -0.00064 -0.00114 -0.00178 2.73086 R10 2.50645 0.00003 0.00013 0.00031 0.00044 2.50689 R11 2.56896 -0.00001 0.00014 0.00071 0.00085 2.56981 R12 2.50009 0.00008 -0.00051 -0.00024 -0.00075 2.49934 R13 2.47028 -0.00003 0.00009 0.00072 0.00081 2.47109 R14 2.60577 0.00002 -0.00014 -0.00031 -0.00045 2.60531 R15 2.20950 0.00002 0.00003 0.00025 0.00028 2.20978 R16 2.04360 -0.00000 -0.00012 -0.00007 -0.00019 2.04341 R17 2.04459 -0.00002 -0.00018 -0.00040 -0.00057 2.04402 R18 2.92949 0.00014 0.00073 0.00138 0.00211 2.93159 R19 2.06379 -0.00005 -0.00042 -0.00043 -0.00085 2.06294 R20 2.06448 -0.00002 0.00001 0.00013 0.00014 2.06462 R21 2.95512 -0.00012 0.00095 0.00378 0.00474 2.95986 R22 2.87225 -0.00004 0.00075 -0.00124 -0.00049 2.87177 R23 2.88809 -0.00004 -0.00019 -0.00109 -0.00128 2.88681 R24 2.83496 -0.00014 0.00002 -0.00004 -0.00002 2.83495 R25 2.06786 -0.00002 -0.00013 0.00044 0.00031 2.06817 R26 2.06467 -0.00002 0.00002 -0.00022 -0.00020 2.06446 R27 2.06388 0.00006 -0.00032 -0.00007 -0.00039 2.06349 R28 2.06555 -0.00000 0.00011 -0.00018 -0.00007 2.06547 R29 2.59894 0.00005 0.00014 0.00004 0.00017 2.59911 R30 2.04178 -0.00001 0.00008 -0.00013 -0.00005 2.04173 R31 2.76594 0.00001 -0.00011 0.00064 0.00053 2.76646 R32 2.69052 0.00005 -0.00040 -0.00034 -0.00073 2.68978 R33 2.65371 -0.00004 0.00031 0.00002 0.00033 2.65404 R34 2.65267 -0.00013 0.00055 0.00035 0.00090 2.65356 R35 2.61415 0.00008 -0.00037 0.00029 -0.00008 2.61406 R36 2.05122 0.00000 -0.00012 -0.00020 -0.00032 2.05090 R37 2.65443 -0.00014 0.00052 0.00010 0.00062 2.65505 R38 2.04982 -0.00002 0.00009 -0.00019 -0.00010 2.04972 R39 2.65170 -0.00003 0.00027 0.00008 0.00034 2.65204 R40 2.61689 0.00007 -0.00035 0.00015 -0.00020 2.61668 R41 2.05013 -0.00004 0.00018 -0.00013 0.00006 2.05019 R42 2.04946 0.00001 0.00006 -0.00010 -0.00004 2.04942 R43 2.63781 -0.00003 0.00010 -0.00008 0.00002 2.63783 R44 2.63706 0.00015 -0.00025 -0.00157 -0.00181 2.63524 R45 2.62048 -0.00010 0.00028 0.00007 0.00035 2.62082 R46 2.04567 0.00003 -0.00002 0.00019 0.00016 2.04583 R47 2.62067 -0.00009 0.00026 0.00052 0.00078 2.62146 R48 2.62811 0.00001 -0.00025 -0.00035 -0.00060 2.62751 R49 2.04801 -0.00001 0.00005 0.00015 0.00019 2.04820 R50 2.61788 0.00001 -0.00012 -0.00014 -0.00027 2.61761 R51 2.04840 0.00000 -0.00004 -0.00009 -0.00013 2.04827 A1 1.55994 -0.00003 0.00021 -0.00013 0.00009 1.56003 A2 1.85798 -0.00016 0.00079 -0.00031 0.00048 1.85846 A3 1.91483 0.00000 0.00024 0.00095 0.00118 1.91601 A4 2.11725 0.00010 0.00179 0.00663 0.00840 2.12565 A5 2.24780 -0.00010 -0.00187 -0.00840 -0.01027 2.23753 A6 1.77578 -0.00004 -0.00014 -0.00107 -0.00122 1.77457 A7 1.77949 -0.00012 0.00020 -0.00090 -0.00070 1.77879 A8 1.95419 -0.00001 -0.00060 0.00007 -0.00051 1.95368 A9 2.02231 0.00008 -0.00005 0.00095 0.00090 2.02321 A10 2.11383 -0.00002 -0.00028 -0.00037 -0.00065 2.11318 A11 2.14702 -0.00007 0.00034 -0.00061 -0.00027 2.14675 A12 1.93232 0.00008 -0.00025 0.00011 -0.00015 1.93218 A13 2.13738 -0.00001 -0.00066 -0.00451 -0.00517 2.13220 A14 2.21336 -0.00007 0.00089 0.00440 0.00529 2.21865 A15 1.96320 0.00047 0.00164 0.00186 0.00348 1.96668 A16 1.88693 -0.00021 -0.00184 -0.00959 -0.01142 1.87551 A17 1.87592 -0.00011 0.00241 0.01074 0.01316 1.88908 A18 1.93319 0.00001 0.00040 0.00034 0.00073 1.93392 A19 1.90981 -0.00025 -0.00202 -0.00250 -0.00456 1.90525 A20 1.89267 0.00007 -0.00060 -0.00066 -0.00123 1.89144 A21 1.91463 -0.00012 0.00010 0.00134 0.00144 1.91606 A22 1.92767 0.00009 -0.00061 -0.00182 -0.00243 1.92524 A23 1.86516 -0.00010 0.00021 -0.00079 -0.00060 1.86456 A24 1.90707 -0.00014 -0.00088 -0.00091 -0.00178 1.90529 A25 1.92053 0.00037 0.00235 0.00451 0.00686 1.92739 A26 1.92853 -0.00010 -0.00111 -0.00227 -0.00339 1.92514 A27 1.93783 0.00012 -0.00059 -0.00053 -0.00111 1.93673 A28 1.92629 -0.00012 -0.00180 -0.00585 -0.00764 1.91865 A29 1.88131 -0.00001 0.00039 0.00019 0.00059 1.88190 A30 1.92365 0.00001 0.00105 0.00335 0.00438 1.92803 A31 1.90476 -0.00003 0.00024 0.00079 0.00101 1.90578 A32 1.88872 0.00003 0.00075 0.00211 0.00285 1.89157 A33 1.92458 0.00006 -0.00033 0.00130 0.00098 1.92556 A34 1.93282 -0.00001 -0.00032 -0.00046 -0.00078 1.93205 A35 1.93197 -0.00005 0.00042 -0.00113 -0.00071 1.93126 A36 1.89382 -0.00002 0.00001 0.00001 0.00002 1.89385 A37 1.89072 0.00000 -0.00003 0.00007 0.00004 1.89076 A38 1.88874 0.00001 0.00024 0.00022 0.00046 1.88920 A39 1.98716 0.00005 0.00022 0.00006 0.00027 1.98742 A40 2.14099 -0.00008 0.00187 0.00300 0.00482 2.14581 A41 2.15504 0.00003 -0.00206 -0.00306 -0.00516 2.14988 A42 1.93192 0.00006 -0.00063 0.00022 -0.00042 1.93150 A43 2.10202 -0.00004 0.00012 -0.00026 -0.00014 2.10188 A44 2.24908 -0.00002 0.00052 -0.00002 0.00050 2.24958 A45 1.99155 -0.00006 0.00080 -0.00022 0.00058 1.99212 A46 2.08821 0.00005 -0.00074 -0.00032 -0.00107 2.08714 A47 2.20340 0.00000 -0.00005 0.00057 0.00051 2.20392 A48 2.11569 0.00002 0.00000 0.00027 0.00027 2.11596 A49 2.09677 0.00002 -0.00051 -0.00020 -0.00070 2.09607 A50 2.07073 -0.00004 0.00051 -0.00008 0.00043 2.07116 A51 2.11125 0.00002 -0.00027 0.00008 -0.00019 2.11106 A52 2.09681 -0.00000 0.00039 -0.00036 0.00002 2.09684 A53 2.07507 -0.00002 -0.00012 0.00028 0.00017 2.07524 A54 2.09228 0.00001 -0.00027 -0.00021 -0.00048 2.09180 A55 2.10037 0.00001 -0.00017 0.00005 -0.00013 2.10024 A56 2.09053 -0.00002 0.00045 0.00016 0.00061 2.09113 A57 2.09629 -0.00001 -0.00039 -0.00013 -0.00051 2.09578 A58 2.09795 0.00004 -0.00020 -0.00022 -0.00042 2.09754 A59 2.08894 -0.00004 0.00059 0.00034 0.00093 2.08987 A60 2.09269 0.00002 -0.00033 -0.00029 -0.00061 2.09208 A61 2.09033 -0.00002 0.00039 -0.00010 0.00029 2.09062 A62 2.10016 -0.00001 -0.00006 0.00039 0.00032 2.10049 A63 2.11048 0.00002 -0.00023 0.00015 -0.00007 2.11040 A64 2.08037 -0.00000 0.00012 -0.00073 -0.00061 2.07976 A65 2.09233 -0.00001 0.00011 0.00059 0.00069 2.09302 A66 2.10534 -0.00032 0.00030 0.00083 0.00112 2.10646 A67 2.13565 0.00036 0.00014 -0.00053 -0.00041 2.13524 A68 2.04187 -0.00003 -0.00036 -0.00017 -0.00053 2.04134 A69 2.09297 0.00000 0.00025 -0.00013 0.00013 2.09310 A70 2.08927 0.00002 -0.00020 0.00026 0.00006 2.08933 A71 2.10094 -0.00002 -0.00005 -0.00013 -0.00018 2.10076 A72 2.06983 -0.00006 0.00025 0.00010 0.00035 2.07018 A73 2.07506 -0.00004 0.00014 0.00021 0.00035 2.07541 A74 2.13829 0.00009 -0.00039 -0.00031 -0.00070 2.13760 A75 2.06227 -0.00004 0.00023 0.00035 0.00058 2.06285 A76 2.10046 0.00005 -0.00037 -0.00049 -0.00086 2.09960 A77 2.12045 -0.00001 0.00014 0.00013 0.00027 2.12072 A78 2.08049 0.00001 -0.00021 -0.00092 -0.00113 2.07937 A79 2.12032 -0.00003 0.00019 0.00040 0.00058 2.12091 A80 2.08236 0.00002 0.00002 0.00052 0.00054 2.08290 A81 2.07874 0.00017 -0.00032 -0.00202 -0.00235 2.07639 A82 2.05378 -0.00013 -0.00020 0.00083 0.00062 2.05440 A83 2.15047 -0.00004 0.00047 0.00115 0.00162 2.15209 A84 3.13999 0.00010 0.00490 -0.00087 0.00403 3.14402 A85 3.14212 -0.00000 0.00440 -0.00965 -0.00525 3.13687 D1 0.00206 -0.00012 -0.00150 0.00218 0.00069 0.00275 D2 -3.13958 -0.00012 0.00649 0.00743 0.01395 -3.12563 D3 0.00235 0.00011 0.00162 -0.00227 -0.00065 0.00170 D4 -3.12124 0.00005 0.00101 0.00126 0.00226 -3.11897 D5 1.24124 -0.00020 0.00427 -0.00657 -0.00231 1.23893 D6 -0.86190 -0.00000 0.00568 -0.00516 0.00052 -0.86137 D7 -2.96037 0.00012 0.00725 -0.00090 0.00634 -2.95402 D8 0.00749 -0.00004 0.00164 -0.00367 -0.00202 0.00547 D9 3.06909 -0.00008 0.00356 -0.01407 -0.01063 3.05846 D10 -0.00949 0.00005 -0.00131 0.00293 0.00162 -0.00786 D11 -3.13508 0.00009 0.00034 0.00267 0.00302 -3.13206 D12 -3.06337 0.00007 -0.00353 0.01339 0.00978 -3.05359 D13 0.09422 0.00012 -0.00189 0.01313 0.01117 0.10539 D14 -1.46391 0.00025 0.02299 0.08825 0.11123 -1.35268 D15 2.67917 0.00008 0.02270 0.09333 0.11603 2.79520 D16 0.63939 0.00016 0.02311 0.09343 0.11658 0.75597 D17 1.58102 0.00022 0.02539 0.07637 0.10174 1.68275 D18 -0.55909 0.00005 0.02511 0.08145 0.10653 -0.45256 D19 -2.59887 0.00013 0.02551 0.08155 0.10708 -2.49179 D20 -0.00344 0.00002 -0.00154 0.00342 0.00187 -0.00158 D21 3.12949 0.00001 -0.00017 0.00008 -0.00010 3.12940 D22 -0.00194 0.00000 0.00080 -0.00177 -0.00095 -0.00289 D23 -3.13470 0.00002 -0.00059 0.00164 0.00105 -3.13364 D24 0.00674 -0.00003 0.00033 -0.00077 -0.00045 0.00629 D25 3.13148 -0.00008 -0.00140 -0.00060 -0.00205 3.12943 D26 -0.00589 0.00009 0.00093 -0.00145 -0.00052 -0.00641 D27 3.13575 0.00009 -0.00711 -0.00674 -0.01382 3.12193 D28 0.00784 -0.00000 0.00037 -0.00037 0.00000 0.00784 D29 -3.14075 -0.00004 0.00064 0.00317 0.00381 -3.13694 D30 1.11086 0.00001 0.02279 0.09394 0.11674 1.22760 D31 -3.05674 -0.00004 0.02155 0.09197 0.11352 -2.94322 D32 -0.93638 -0.00001 0.02109 0.09144 0.11252 -0.82386 D33 -3.05848 0.00008 0.02185 0.08314 0.10499 -2.95349 D34 -0.94290 0.00003 0.02061 0.08117 0.10178 -0.84112 D35 1.17747 0.00005 0.02014 0.08064 0.10078 1.27824 D36 -0.97281 0.00001 0.02008 0.08095 0.10104 -0.87177 D37 1.14278 -0.00004 0.01884 0.07898 0.09782 1.24059 D38 -3.02005 -0.00001 0.01838 0.07844 0.09682 -2.92323 D39 -1.00422 -0.00003 0.00820 0.00887 0.01705 -0.98716 D40 1.13425 -0.00001 0.00787 0.00871 0.01659 1.15084 D41 -3.08962 -0.00005 0.00801 0.00809 0.01610 -3.07352 D42 -3.11187 0.00015 0.00902 0.00892 0.01793 -3.09393 D43 -0.97340 0.00017 0.00870 0.00877 0.01748 -0.95593 D44 1.08592 0.00013 0.00883 0.00815 0.01698 1.10290 D45 1.05581 -0.00016 0.00738 0.00535 0.01272 1.06853 D46 -3.08892 -0.00014 0.00706 0.00519 0.01226 -3.07665 D47 -1.02960 -0.00018 0.00719 0.00457 0.01177 -1.01783 D48 0.00081 -0.00005 0.00587 0.01392 0.01979 0.02060 D49 -3.11252 -0.00007 0.00233 0.00846 0.01079 -3.10173 D50 2.07856 -0.00004 0.00740 0.01754 0.02495 2.10351 D51 -1.03477 -0.00006 0.00387 0.01209 0.01595 -1.01881 D52 -2.09711 -0.00004 0.00711 0.01789 0.02500 -2.07212 D53 1.07274 -0.00006 0.00358 0.01243 0.01600 1.08874 D54 1.01649 -0.00003 -0.00104 0.00424 0.00320 1.01969 D55 3.11287 -0.00001 -0.00144 0.00480 0.00336 3.11623 D56 -1.07547 -0.00004 -0.00106 0.00404 0.00297 -1.07250 D57 -1.12350 0.00004 0.00092 0.00971 0.01064 -1.11287 D58 0.97288 0.00005 0.00052 0.01028 0.01080 0.98368 D59 3.06773 0.00003 0.00089 0.00951 0.01040 3.07813 D60 3.08781 0.00001 -0.00076 0.00465 0.00389 3.09170 D61 -1.09900 0.00002 -0.00116 0.00522 0.00405 -1.09495 D62 0.99585 -0.00000 -0.00079 0.00445 0.00366 0.99951 D63 2.26332 -0.00002 -0.01988 -0.02631 -0.04618 2.21714 D64 -0.87833 -0.00002 -0.01113 -0.02056 -0.03169 -0.91001 D65 -1.87311 0.00006 -0.02112 -0.02867 -0.04980 -1.92291 D66 1.26843 0.00006 -0.01237 -0.02292 -0.03531 1.23312 D67 0.20856 0.00004 -0.01977 -0.02448 -0.04424 0.16431 D68 -2.93309 0.00005 -0.01103 -0.01873 -0.02975 -2.96284 D69 -0.00618 -0.00009 -0.00149 0.00200 0.00051 -0.00567 D70 -3.14023 -0.00005 -0.00178 -0.00181 -0.00359 3.13936 D71 3.11548 -0.00002 -0.00082 -0.00191 -0.00273 3.11275 D72 -0.01858 0.00002 -0.00111 -0.00572 -0.00683 -0.02541 D73 3.00928 0.00003 0.00028 0.00280 0.00309 3.01238 D74 -0.13237 0.00000 0.00125 0.00544 0.00669 -0.12568 D75 -0.14023 -0.00001 0.00060 0.00680 0.00740 -0.13283 D76 3.00131 -0.00004 0.00157 0.00944 0.01100 3.01231 D77 3.13704 -0.00002 0.00049 0.00377 0.00426 3.14129 D78 -0.01557 -0.00001 0.00034 0.00392 0.00425 -0.01132 D79 -0.00450 0.00000 -0.00046 0.00117 0.00071 -0.00379 D80 3.12608 0.00001 -0.00061 0.00132 0.00071 3.12678 D81 -3.13875 0.00003 -0.00073 -0.00428 -0.00501 3.13943 D82 -0.00288 0.00001 -0.00013 -0.00313 -0.00326 -0.00614 D83 0.00279 0.00001 0.00021 -0.00171 -0.00150 0.00129 D84 3.13865 -0.00001 0.00081 -0.00056 0.00025 3.13890 D85 0.00304 -0.00001 0.00042 0.00016 0.00057 0.00362 D86 3.13929 0.00000 0.00021 -0.00011 0.00010 3.13939 D87 -3.12767 -0.00001 0.00056 0.00002 0.00058 -3.12709 D88 0.00858 -0.00000 0.00036 -0.00026 0.00010 0.00868 D89 3.14041 0.00000 -0.00005 -0.00089 -0.00094 3.13947 D90 0.00017 0.00000 -0.00011 -0.00098 -0.00109 -0.00092 D91 0.00413 -0.00001 0.00015 -0.00061 -0.00046 0.00367 D92 -3.13611 -0.00000 0.00009 -0.00071 -0.00062 -3.13672 D93 3.14110 0.00001 -0.00020 0.00035 0.00015 3.14125 D94 0.00130 0.00001 -0.00039 0.00004 -0.00035 0.00095 D95 -0.00185 0.00000 -0.00013 0.00044 0.00031 -0.00154 D96 3.14153 0.00001 -0.00032 0.00013 -0.00019 3.14134 D97 0.00034 -0.00001 0.00008 0.00092 0.00100 0.00134 D98 -3.13548 0.00001 -0.00052 -0.00024 -0.00076 -3.13624 D99 3.14013 -0.00001 0.00027 0.00123 0.00150 -3.14155 D100 0.00431 0.00000 -0.00033 0.00007 -0.00026 0.00405 D101 -3.11832 -0.00000 -0.00320 -0.00800 -0.01121 -3.12954 D102 0.01967 -0.00001 -0.00266 -0.00580 -0.00846 0.01121 D103 -0.00352 0.00002 0.00015 -0.00284 -0.00269 -0.00621 D104 3.13447 0.00002 0.00070 -0.00063 0.00006 3.13454 D105 -0.00227 0.00004 0.00593 0.01057 0.01649 0.01422 D106 3.11764 -0.00000 0.00274 0.00829 0.01103 3.12867 D107 -3.11657 0.00003 0.00250 0.00529 0.00778 -3.10878 D108 0.00334 -0.00001 -0.00069 0.00301 0.00232 0.00566 D109 -3.14157 -0.00000 0.00007 0.00103 0.00110 -3.14047 D110 0.00104 -0.00002 0.00025 0.00010 0.00036 0.00140 D111 0.00365 0.00000 -0.00048 -0.00119 -0.00167 0.00198 D112 -3.13693 -0.00001 -0.00030 -0.00212 -0.00241 -3.13934 D113 -3.13873 -0.00001 0.00004 0.00169 0.00173 -3.13699 D114 -0.00018 -0.00001 -0.00005 -0.00040 -0.00044 -0.00062 D115 0.00184 -0.00000 -0.00014 0.00262 0.00248 0.00433 D116 3.14039 0.00001 -0.00023 0.00053 0.00031 3.14070 D117 -0.00207 0.00001 -0.00037 -0.00247 -0.00284 -0.00492 D118 3.13570 -0.00001 -0.00067 -0.00326 -0.00392 3.13177 D119 -3.14059 0.00001 -0.00028 -0.00036 -0.00064 -3.14123 D120 -0.00282 -0.00001 -0.00058 -0.00114 -0.00172 -0.00453 D121 3.11967 -0.00004 -0.00233 -0.00262 -0.00496 3.11471 D122 -0.00053 -0.00001 0.00081 -0.00034 0.00047 -0.00006 D123 -0.01819 -0.00002 -0.00205 -0.00185 -0.00391 -0.02209 D124 -3.13839 0.00001 0.00109 0.00043 0.00153 -3.13686 Item Value Threshold Converged? Maximum Force 0.000474 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.805817 0.000006 NO RMS Displacement 0.114119 0.000004 NO Predicted change in Energy=-9.240397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.862841 8.193204 6.757948 2 9 0 -1.803047 10.927499 2.982577 3 9 0 2.413989 9.337494 -0.041705 4 8 0 1.186387 8.332971 4.482684 5 7 0 1.068629 11.299215 4.949491 6 7 0 2.359365 11.084634 5.313661 7 7 0 2.165631 13.014489 4.120162 8 7 0 -0.474608 7.282723 6.519513 9 7 0 3.540012 3.914038 12.062744 10 6 0 2.965278 12.142548 4.790664 11 6 0 0.978591 12.443560 4.239463 12 6 0 0.030391 10.330974 5.219510 13 6 0 0.055802 9.135305 4.231399 14 6 0 -1.255515 8.296576 4.405298 15 6 0 -1.243138 7.068177 3.497248 16 6 0 -1.414137 7.886993 5.839750 17 6 0 -2.130292 7.461831 8.122656 18 6 0 -0.857726 7.036241 7.820745 19 6 0 2.786141 4.443088 11.342192 20 6 0 0.072199 6.369722 8.734059 21 6 0 -0.218556 6.238657 10.101826 22 6 0 0.664217 5.607422 10.959603 23 6 0 1.873089 5.091235 10.463428 24 6 0 2.176707 5.218669 9.099204 25 6 0 1.283585 5.850041 8.250047 26 6 0 0.178069 9.632154 2.800457 27 6 0 1.258373 9.249906 2.003390 28 6 0 1.361682 9.724249 0.704251 29 6 0 0.423153 10.580466 0.147091 30 6 0 -0.654383 10.974658 0.932449 31 6 0 -0.754087 10.497793 2.229131 32 1 0 4.029735 12.291390 4.909183 33 1 0 0.036139 12.810823 3.856228 34 1 0 1.021392 7.880418 5.328595 35 1 0 -2.100891 8.936336 4.133604 36 1 0 -2.674149 7.368890 9.051594 37 1 0 -1.141633 6.643707 10.503971 38 1 0 0.430420 5.513597 12.014609 39 1 0 3.110085 4.820540 8.715359 40 1 0 1.515070 5.944597 7.194762 41 1 0 2.012108 8.584310 2.404522 42 1 0 0.539238 10.930401 -0.872139 43 1 0 -1.414178 11.649068 0.554676 44 1 0 -0.926364 10.854359 5.170349 45 1 0 0.166990 9.958061 6.237320 46 1 0 -0.376507 6.441069 3.718986 47 1 0 -2.147404 6.473116 3.640633 48 1 0 -1.192371 7.365796 2.446773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.780477 0.000000 3 F 8.682719 5.427503 0.000000 4 O 4.646785 4.233038 4.794389 0.000000 5 N 5.326751 3.500492 5.529048 3.005058 0.000000 6 N 6.141479 4.773293 5.633420 3.104521 1.358185 7 N 7.449042 4.626017 5.559056 4.796556 2.198492 8 N 2.567000 5.249672 7.457590 2.830300 4.580257 9 N 9.351399 12.656475 13.311629 9.084263 10.547367 10 C 7.309890 5.242370 5.614627 4.215706 2.081758 11 C 6.258186 3.408183 5.480548 4.123018 1.349731 12 C 3.912499 2.953169 5.860795 2.423067 1.445108 13 C 3.973598 2.868246 4.884808 1.408939 2.494790 14 C 2.851166 3.040672 5.858720 2.443399 3.835835 15 C 3.810682 3.933541 5.572123 2.910907 5.035370 16 C 1.742297 4.190389 7.165892 2.967027 4.312765 17 C 1.712881 6.207927 9.530235 5.000864 5.918411 18 C 2.547271 6.280398 8.821451 4.123416 5.488888 19 C 8.184721 11.532189 12.397048 8.046319 9.530107 20 C 3.980523 7.574261 9.555401 4.813518 6.294103 21 C 4.689778 8.670615 10.928142 6.159121 7.335710 22 C 6.064677 9.900685 11.747506 7.046400 8.287430 23 C 6.766227 10.175416 11.343769 6.837376 8.342042 24 C 6.302886 9.265112 10.028820 5.656135 7.444527 25 C 4.990954 7.940662 9.066051 4.513027 6.374431 26 C 5.194175 2.374006 3.628229 2.352546 2.861911 27 C 6.380192 3.625660 2.350645 2.644400 3.593769 28 C 7.539095 4.080942 1.346618 4.030253 4.537450 29 C 7.758880 3.621654 2.354581 4.942785 4.898600 30 C 6.822772 2.350463 3.611674 4.792819 4.383005 31 C 5.501651 1.361119 4.066902 3.678369 3.371191 32 H 8.229257 6.292325 5.987271 4.892403 3.123169 33 H 6.176283 2.773587 5.736904 4.665477 2.132186 34 H 4.150681 4.771369 5.736071 0.973444 3.440076 35 H 2.831960 2.319117 6.162651 3.360373 4.036672 36 H 2.444568 7.089111 10.604369 6.058724 6.803168 37 H 4.404110 8.680997 11.450337 6.673019 7.577022 38 H 6.757096 10.764586 12.802790 8.077763 9.154047 39 H 7.133174 9.710747 9.877934 5.826948 7.766758 40 H 4.940966 7.319954 8.042777 3.628737 5.823443 41 H 6.547550 4.514431 2.590911 2.250276 3.838974 42 H 8.791167 4.510558 2.596472 5.986616 5.857273 43 H 7.247220 2.562534 4.511531 5.760962 5.059755 44 H 3.654061 2.358023 6.373723 3.360654 2.055887 45 H 3.544806 3.926093 6.697780 2.599776 2.066434 46 H 4.299666 4.765015 5.506263 2.570052 5.215759 47 H 3.631557 4.515877 6.524613 3.909255 5.945351 48 H 4.696946 3.653182 4.804784 3.277019 5.181457 6 7 8 9 10 6 N 0.000000 7 N 2.277348 0.000000 8 N 4.892853 6.751362 0.000000 9 N 9.917736 12.156963 7.628409 0.000000 10 C 1.326589 1.359886 6.199970 10.996447 0.000000 11 C 2.215202 1.322595 5.826204 11.854002 2.083592 12 C 2.449691 3.601259 3.352144 10.016205 3.475524 13 C 3.205867 4.417219 2.991464 10.036499 4.221533 14 C 4.654648 5.834745 2.471360 10.041922 5.723207 15 C 5.692918 6.882322 3.125820 10.305088 6.718105 16 C 4.974032 6.485594 1.307645 8.891211 6.195934 17 C 6.416555 8.081270 2.311588 7.762956 7.679591 18 C 5.746706 7.653395 1.378673 6.861691 7.061949 19 C 8.979724 11.225491 6.477209 1.169364 10.111196 20 C 6.257847 8.356042 2.456987 5.397801 7.566095 21 C 7.283934 9.347542 3.740134 4.834862 8.555768 22 C 8.046741 10.192980 4.880364 3.514921 9.276775 23 C 7.916905 10.153844 5.086135 2.592728 9.115598 24 C 6.983784 9.250178 4.236106 3.513294 8.193012 25 C 6.097592 8.316446 2.852818 4.834897 7.375030 26 C 3.630971 4.139107 4.447156 11.392519 4.246356 27 C 3.941612 4.413153 5.221915 11.613267 4.364608 28 C 4.908430 4.810453 6.568888 12.942915 5.011833 29 C 5.540447 4.974534 7.231103 14.004959 5.519536 30 C 5.318815 4.719629 6.699103 13.832164 5.417725 31 C 4.421798 4.293542 5.368628 12.589085 4.806282 32 H 2.099999 2.149491 6.925967 11.026935 1.081327 33 H 3.240558 2.155429 6.157422 12.600667 3.146366 34 H 3.472376 5.397062 2.003382 8.211235 4.715275 35 H 5.089362 5.902095 3.327431 10.950549 6.031384 36 H 7.288015 8.922740 3.355122 7.721323 8.529154 37 H 7.675815 9.606138 4.090131 5.639031 8.930053 38 H 8.925244 11.027087 5.843369 3.497209 10.126889 39 H 7.167566 9.441855 4.871766 3.494506 8.308790 40 H 5.538173 7.736910 2.491056 5.649850 6.804219 41 H 3.851662 4.753259 4.981068 10.836383 4.388994 42 H 6.449866 5.649039 8.304815 15.018162 6.278719 43 H 6.099685 5.233745 7.451646 14.724480 6.112835 44 H 3.296905 3.915289 3.844595 10.752752 4.116851 45 H 2.632265 4.221217 2.765632 9.046716 3.833433 46 H 5.620559 7.059268 2.925911 9.557370 6.694990 47 H 6.661538 7.849954 3.426610 10.479864 7.720398 48 H 5.887583 6.781160 4.136338 11.259528 6.752572 11 12 13 14 15 11 C 0.000000 12 C 2.514477 0.000000 13 C 3.434553 1.551333 0.000000 14 C 4.713407 2.540723 1.566288 0.000000 15 C 5.863591 3.903064 2.549361 1.527636 0.000000 16 C 5.389653 2.905925 2.511133 1.500190 2.487371 17 C 7.040026 4.618311 4.766697 3.909065 4.726141 18 C 6.740678 4.290739 4.257230 3.662235 4.340760 19 C 10.850048 8.930206 8.946229 8.905327 9.201593 20 C 7.610155 5.295784 5.284190 4.920748 5.444460 21 C 8.619819 6.375425 6.551927 6.144977 6.734859 22 C 9.591241 7.460720 7.621342 7.340016 7.839550 23 C 9.674427 7.638657 7.648216 7.534143 7.883326 24 C 8.789290 6.767153 6.598014 6.579240 6.818939 25 C 7.723490 5.552784 5.333849 5.216767 5.518812 26 C 3.258155 2.522296 1.519673 2.532676 3.013192 27 C 3.908673 3.608334 2.534430 3.605223 3.639932 28 C 4.476509 4.746369 3.806961 4.752443 4.651950 29 C 4.530689 5.093716 4.347989 5.115311 5.131885 30 C 3.969965 4.388865 3.843261 4.426529 4.710140 31 C 3.290838 3.096062 2.553698 3.135680 3.689113 32 H 3.127485 4.464782 5.119805 6.644268 7.555044 33 H 1.081650 2.829880 3.694668 4.727396 5.894353 34 H 4.691515 2.645602 1.926381 2.491981 3.023518 35 H 4.668516 2.768858 2.168058 1.094428 2.151908 36 H 7.889956 5.547374 5.814390 4.945826 5.743604 37 H 8.796460 6.549436 6.854711 6.319712 7.020303 38 H 10.429659 8.339096 8.592756 8.275806 8.818331 39 H 9.093258 7.215979 6.931936 7.051093 7.157591 40 H 7.159478 5.034501 4.592560 4.581382 4.747816 41 H 4.396473 3.860336 2.732803 3.842298 3.753576 42 H 5.348940 6.142184 5.431591 6.165185 6.097965 43 H 4.464775 5.058144 4.690217 5.108000 5.447251 44 H 2.649710 1.091663 2.191215 2.689963 4.151480 45 H 3.290567 1.092548 2.170946 2.853132 4.224676 46 H 6.175523 4.189093 2.776395 2.164852 1.092466 47 H 6.765844 4.703054 3.505762 2.169143 1.091950 48 H 5.806074 4.239752 2.806062 2.169367 1.093001 16 17 18 19 20 16 C 0.000000 17 C 2.430083 0.000000 18 C 2.226593 1.375391 0.000000 19 C 7.731732 6.606779 5.692345 0.000000 20 C 3.590033 2.533275 1.463950 4.228446 0.000000 21 C 4.723529 3.011313 2.499601 3.713594 1.404458 22 C 5.977365 4.392765 3.769650 2.450430 2.425826 23 C 6.324596 5.208262 4.268977 1.423371 2.805076 24 C 5.535174 4.953348 3.761091 2.450292 2.426357 25 C 4.151676 3.777387 2.485273 3.714640 1.404206 26 C 3.849416 6.193920 5.745863 10.329070 6.772172 27 C 4.870061 7.219812 6.574178 10.613802 7.416494 28 C 6.119969 8.505595 7.924371 11.961837 8.797355 29 C 6.560243 8.936196 8.549103 12.983890 9.570244 30 C 5.847435 8.137403 7.937323 12.761714 9.088371 31 C 4.504277 6.770867 6.577176 11.499589 7.748407 32 H 7.064022 8.461500 7.744744 10.223794 8.084425 33 H 5.502886 7.176876 7.061316 11.559461 8.079748 34 H 2.488599 4.232624 3.233347 7.147931 3.844523 35 H 2.117471 4.252948 4.330223 9.799801 5.698598 36 H 3.488841 1.080438 2.219243 6.604689 2.939658 37 H 4.834768 2.705076 2.726607 4.579601 2.163572 38 H 6.867626 5.049768 4.643948 2.673492 3.409293 39 H 6.175828 5.898243 4.631759 2.673510 3.410142 40 H 3.766858 4.056063 2.685834 4.590351 2.152218 41 H 4.901652 7.149580 6.322020 9.880829 6.980737 42 H 7.624136 10.003185 9.627161 14.011555 10.644105 43 H 6.487311 8.678714 8.624591 13.635956 9.848001 44 H 3.080792 4.655621 4.648369 9.642547 5.814562 45 H 2.635782 3.881129 3.477688 7.958303 4.372514 46 H 2.768576 4.848714 4.172557 8.491616 5.035612 47 H 2.715298 4.589813 4.410637 9.368825 5.557006 48 H 3.439929 5.753656 5.394457 10.173458 6.490090 21 22 23 24 25 21 C 0.000000 22 C 1.383303 0.000000 23 C 2.412947 1.404994 0.000000 24 C 2.789786 2.428958 1.403400 0.000000 25 C 2.415892 2.790013 2.412956 1.384689 0.000000 26 C 8.061211 9.110789 9.067203 7.946548 6.724922 27 C 8.765478 9.686819 9.446939 8.212477 7.111993 28 C 10.146966 11.072803 10.815170 9.562414 8.482608 29 C 10.879331 11.903768 11.775431 10.581311 9.422057 30 C 10.329430 11.449443 11.482262 10.384717 9.141371 31 C 8.966959 10.106852 10.194929 9.146398 7.874334 32 H 9.035878 9.623395 9.345747 8.426943 7.758459 33 H 9.070045 10.136143 10.325769 9.471622 8.325518 34 H 5.197748 6.082954 5.905204 4.757851 3.567360 35 H 6.814714 8.082187 8.404998 7.534990 6.158328 36 H 2.900061 4.229415 5.278102 5.306271 4.314283 37 H 1.085291 2.131333 3.391218 3.874981 3.404668 38 H 2.146071 1.084667 2.160057 3.411171 3.874663 39 H 3.874686 3.411463 2.158513 1.084914 2.147671 40 H 3.397491 3.874488 3.397142 2.142809 1.084505 41 H 8.350236 9.157952 8.784467 7.494891 6.494393 42 H 11.958872 12.974584 12.820690 11.607448 10.467970 43 H 11.038574 12.209984 12.328611 11.280666 10.006266 44 H 6.791550 7.973440 8.310669 7.538298 6.277867 45 H 5.377455 6.440128 6.667590 5.889922 4.708894 46 H 6.388002 7.362378 7.236728 6.079466 4.861660 47 H 6.747032 7.888090 8.038936 7.075844 5.779845 48 H 7.798627 8.888592 8.879044 7.759876 6.488903 26 27 28 29 30 26 C 0.000000 27 C 1.395881 0.000000 28 C 2.409045 1.386880 0.000000 29 C 2.828376 2.431836 1.387216 0.000000 30 C 2.446374 2.789322 2.383299 1.390417 0.000000 31 C 1.394510 2.378691 2.720313 2.393244 1.385180 32 H 5.133574 5.037331 5.602693 6.213872 6.284040 33 H 3.352422 4.196069 4.606405 4.345340 3.520910 34 H 3.189241 3.603977 4.989997 5.873341 5.631043 35 H 2.730404 3.990086 4.936667 4.996624 4.061346 36 H 7.234241 8.287348 9.566284 9.959804 9.110518 37 H 8.367590 9.209353 10.573119 11.189799 10.517061 38 H 10.095880 10.717743 12.104588 12.903922 12.402187 39 H 8.169114 8.252191 9.554116 10.668250 10.612166 40 H 5.890295 6.159652 7.512393 8.506071 8.320133 41 H 2.149056 1.082609 2.147891 3.406671 3.871813 42 H 3.912013 3.407328 2.148539 1.083863 2.164077 43 H 3.412729 3.872631 3.381227 2.164214 1.083895 44 H 2.886165 4.168570 5.143767 5.208583 4.248322 45 H 3.452299 4.429307 5.665405 6.127308 5.463495 46 H 3.366642 3.675006 4.784266 5.525622 5.328736 47 H 4.011638 4.689397 5.613011 5.973518 5.461433 48 H 2.671999 3.122916 3.888685 4.269960 3.950505 31 32 33 34 35 31 C 0.000000 32 H 5.769282 0.000000 33 H 2.936326 4.162611 0.000000 34 H 4.428279 5.355624 5.239035 0.000000 35 H 2.806964 7.031535 4.433451 3.505941 0.000000 36 H 7.747431 9.291536 7.997007 5.270618 5.193471 37 H 9.136583 9.483724 9.144012 5.743923 6.837975 38 H 11.045400 10.458520 10.952814 7.117154 8.957283 39 H 9.446385 8.434828 9.844029 5.019528 8.067622 40 H 7.109020 7.199250 7.776767 2.733807 5.603246 41 H 3.368087 4.907808 4.886237 3.166573 4.475534 42 H 3.387877 6.889088 5.113370 6.927046 6.000336 43 H 2.136575 7.000749 3.788580 6.551719 4.543040 44 H 2.967758 5.166834 2.545796 3.558528 2.476524 45 H 4.147924 4.704165 3.718194 2.423301 3.257734 46 H 4.338115 7.420094 6.384581 2.572292 3.061334 47 H 4.486836 8.580127 6.706778 3.856291 2.512495 48 H 3.169995 7.589158 5.757093 3.670215 2.477378 36 37 38 39 40 36 H 0.000000 37 H 2.232464 0.000000 38 H 4.675459 2.455713 0.000000 39 H 6.329653 4.959856 4.306505 0.000000 40 H 4.798541 4.300894 4.959148 2.473821 0.000000 41 H 8.223249 8.905790 10.211993 7.429548 5.491952 42 H 11.022282 12.272610 13.979338 11.655890 9.533383 43 H 9.597138 11.140753 13.129227 11.562633 9.231047 44 H 5.501574 6.798783 8.786836 8.078798 5.845050 45 H 4.764034 5.558934 7.293814 6.418458 4.340727 46 H 5.880198 6.830996 8.386221 6.304458 3.988179 47 H 5.509844 6.938738 8.814155 7.491665 5.130778 48 H 6.768998 8.089649 9.879654 8.017769 5.647428 41 42 43 44 45 41 H 0.000000 42 H 4.290687 0.000000 43 H 4.955209 2.523513 0.000000 44 H 4.630069 6.218154 4.708923 0.000000 45 H 4.470122 7.185292 6.136125 1.771214 0.000000 46 H 3.467965 6.486225 6.181655 4.678240 4.359660 47 H 4.825624 6.888435 6.070520 4.798569 4.923824 48 H 3.428593 5.169145 4.687819 4.433813 4.789149 46 47 48 46 H 0.000000 47 H 1.772919 0.000000 48 H 1.771801 1.770386 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): 0.2418498 0.0695902 0.0648506 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 3125.6754879869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.028350 0.005561 0.000282 Rot= 0.999999 0.000180 0.000288 0.001127 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 938 669. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2814 852. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28768823 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000088618 0.000083362 0.000033716 2 9 0.000068011 -0.000005639 -0.000078576 3 9 0.000548354 -0.000206483 -0.000391791 4 8 0.000715576 0.000059027 -0.000331041 5 7 -0.000253162 0.001173882 0.000929014 6 7 0.000066442 -0.000330406 -0.000306029 7 7 0.000484318 -0.000125831 0.000041917 8 7 -0.000205107 0.000435804 0.000087203 9 7 -0.000343972 -0.000016917 -0.000124950 10 6 -0.000138389 0.000410209 -0.000171520 11 6 -0.000120994 -0.000780880 0.000279657 12 6 -0.000091039 -0.000650813 -0.000566847 13 6 -0.000721895 0.000088817 -0.000444786 14 6 0.000511834 0.000126202 0.000074789 15 6 -0.000092557 -0.000017516 0.000233469 16 6 0.000258158 -0.000298994 -0.000189019 17 6 -0.000151234 -0.000263384 -0.000355470 18 6 0.000242409 -0.000104796 0.000300274 19 6 0.000743758 -0.000007606 0.000268112 20 6 0.000218781 0.000011651 -0.000048559 21 6 0.000108825 -0.000025799 -0.000375652 22 6 0.000329932 -0.000094013 -0.000305845 23 6 -0.000449177 -0.000018622 0.000079627 24 6 -0.000132931 -0.000033100 0.000222400 25 6 -0.000476821 0.000292566 0.000170351 26 6 0.000137894 -0.000462599 -0.000182313 27 6 0.000132198 -0.000187595 -0.000053460 28 6 -0.001094945 0.000480971 0.000666837 29 6 0.000630735 -0.000230731 -0.000331003 30 6 -0.000127504 -0.000047352 0.000283597 31 6 -0.000389821 0.000496972 0.000168453 32 1 0.000075461 0.000066081 -0.000017764 33 1 0.000048755 0.000277213 -0.000301806 34 1 -0.000227763 -0.000250408 0.000376539 35 1 0.000121899 0.000160208 0.000172670 36 1 -0.000005846 0.000048915 0.000013202 37 1 -0.000095174 0.000038926 0.000046609 38 1 0.000065020 -0.000042849 0.000007644 39 1 -0.000068873 -0.000019617 0.000056138 40 1 0.000009106 -0.000027187 -0.000021805 41 1 0.000006955 0.000056426 -0.000002120 42 1 -0.000069297 0.000016495 0.000057364 43 1 -0.000015894 0.000024542 -0.000049852 44 1 -0.000222796 0.000012025 -0.000036417 45 1 0.000091844 0.000011868 0.000125837 46 1 -0.000048269 -0.000009319 -0.000017088 47 1 -0.000157174 -0.000128827 -0.000009257 48 1 -0.000004251 0.000015121 0.000017548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173882 RMS 0.000302992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706507 RMS 0.000169384 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 9 10 11 12 DE= -7.87D-05 DEPred=-9.24D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 7.1352D-01 1.3072D+00 Trust test= 8.51D-01 RLast= 4.36D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00253 0.00414 0.00497 0.00838 Eigenvalues --- 0.00932 0.01188 0.01268 0.01480 0.01621 Eigenvalues --- 0.01720 0.01806 0.01878 0.01944 0.02036 Eigenvalues --- 0.02052 0.02124 0.02132 0.02150 0.02164 Eigenvalues --- 0.02174 0.02185 0.02197 0.02202 0.02209 Eigenvalues --- 0.02221 0.02230 0.02240 0.02245 0.02256 Eigenvalues --- 0.02257 0.02302 0.02441 0.02485 0.02495 Eigenvalues --- 0.02709 0.03110 0.04342 0.04591 0.05093 Eigenvalues --- 0.05420 0.05555 0.05629 0.05819 0.05938 Eigenvalues --- 0.06526 0.07276 0.08159 0.09572 0.12646 Eigenvalues --- 0.14672 0.15852 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16024 0.16104 0.16261 0.17439 Eigenvalues --- 0.18670 0.18772 0.19833 0.21751 0.22050 Eigenvalues --- 0.22429 0.22778 0.23387 0.23522 0.23704 Eigenvalues --- 0.24216 0.24545 0.24913 0.24932 0.24987 Eigenvalues --- 0.25001 0.25057 0.25122 0.25716 0.26712 Eigenvalues --- 0.27971 0.29191 0.29465 0.29585 0.29973 Eigenvalues --- 0.31006 0.33659 0.34169 0.34334 0.34481 Eigenvalues --- 0.34546 0.34570 0.34738 0.35041 0.35220 Eigenvalues --- 0.35392 0.35427 0.35474 0.35513 0.35539 Eigenvalues --- 0.35673 0.35733 0.35946 0.36085 0.36418 Eigenvalues --- 0.37268 0.40054 0.41420 0.41672 0.42282 Eigenvalues --- 0.43044 0.43659 0.44412 0.45172 0.46148 Eigenvalues --- 0.46667 0.46701 0.46941 0.47051 0.47412 Eigenvalues --- 0.47646 0.48078 0.48909 0.50094 0.51442 Eigenvalues --- 0.52868 0.53450 0.53916 0.58413 0.60885 Eigenvalues --- 0.62991 0.65785 1.21896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.84504794D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40896 -0.44858 2.17590 -1.31404 -0.02935 RFO-DIIS coefs: -0.66991 0.33043 0.58806 -0.00178 -0.03968 Iteration 1 RMS(Cart)= 0.09338335 RMS(Int)= 0.00355992 Iteration 2 RMS(Cart)= 0.00588076 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00008 0.00090 -0.00039 0.00050 3.29297 R2 3.23688 -0.00020 -0.00065 0.00012 -0.00053 3.23635 R3 2.57214 -0.00010 -0.00178 0.00025 -0.00153 2.57061 R4 2.54474 0.00071 0.00118 0.00003 0.00122 2.54595 R5 2.66251 0.00051 0.00108 -0.00009 0.00099 2.66349 R6 1.83954 0.00048 0.00075 0.00025 0.00100 1.84054 R7 2.56660 0.00018 0.00079 0.00015 0.00093 2.56753 R8 2.55062 -0.00017 -0.00044 0.00000 -0.00044 2.55018 R9 2.73086 0.00049 0.00194 -0.00011 0.00183 2.73269 R10 2.50689 0.00019 -0.00045 0.00016 -0.00029 2.50660 R11 2.56981 -0.00045 -0.00042 -0.00048 -0.00090 2.56891 R12 2.49934 0.00033 0.00071 0.00002 0.00073 2.50007 R13 2.47109 -0.00008 -0.00063 -0.00003 -0.00066 2.47043 R14 2.60531 0.00017 0.00044 0.00002 0.00046 2.60578 R15 2.20978 -0.00029 -0.00004 -0.00021 -0.00024 2.20953 R16 2.04341 0.00008 0.00002 0.00016 0.00018 2.04359 R17 2.04402 0.00016 0.00023 0.00028 0.00052 2.04454 R18 2.93159 0.00004 -0.00094 -0.00038 -0.00132 2.93028 R19 2.06294 0.00020 0.00027 0.00041 0.00068 2.06362 R20 2.06462 0.00012 -0.00042 0.00033 -0.00008 2.06453 R21 2.95986 -0.00040 -0.00340 -0.00062 -0.00403 2.95583 R22 2.87177 -0.00012 0.00063 -0.00044 0.00019 2.87196 R23 2.88681 -0.00002 0.00097 -0.00001 0.00096 2.88777 R24 2.83495 -0.00013 0.00012 -0.00026 -0.00013 2.83482 R25 2.06817 -0.00004 -0.00056 0.00032 -0.00023 2.06793 R26 2.06446 -0.00004 0.00020 -0.00009 0.00012 2.06458 R27 2.06349 0.00020 0.00011 0.00034 0.00045 2.06394 R28 2.06547 -0.00001 0.00011 -0.00007 0.00004 2.06551 R29 2.59911 -0.00002 -0.00011 -0.00004 -0.00015 2.59896 R30 2.04173 0.00001 0.00005 -0.00002 0.00003 2.04176 R31 2.76646 -0.00011 -0.00042 -0.00001 -0.00043 2.76603 R32 2.68978 0.00035 0.00010 0.00065 0.00075 2.69053 R33 2.65404 -0.00025 0.00009 -0.00047 -0.00038 2.65366 R34 2.65356 -0.00051 -0.00025 -0.00073 -0.00098 2.65259 R35 2.61406 0.00015 -0.00004 0.00023 0.00018 2.61425 R36 2.05090 0.00011 0.00004 0.00027 0.00031 2.05121 R37 2.65505 -0.00042 -0.00011 -0.00062 -0.00073 2.65432 R38 2.04972 -0.00000 0.00002 0.00002 0.00005 2.04977 R39 2.65204 -0.00020 0.00001 -0.00037 -0.00036 2.65168 R40 2.61668 0.00017 0.00003 0.00026 0.00029 2.61697 R41 2.05019 -0.00007 -0.00004 -0.00009 -0.00013 2.05007 R42 2.04942 0.00002 0.00001 0.00001 0.00003 2.04944 R43 2.63783 -0.00011 0.00012 -0.00021 -0.00009 2.63774 R44 2.63524 0.00038 0.00144 0.00021 0.00164 2.63689 R45 2.62082 -0.00017 -0.00026 -0.00013 -0.00039 2.62043 R46 2.04583 -0.00003 -0.00004 -0.00006 -0.00011 2.04573 R47 2.62146 -0.00032 -0.00050 -0.00026 -0.00076 2.62069 R48 2.62751 0.00029 0.00030 0.00032 0.00062 2.62813 R49 2.04820 -0.00006 -0.00012 -0.00006 -0.00018 2.04802 R50 2.61761 -0.00004 0.00029 -0.00008 0.00022 2.61783 R51 2.04827 0.00004 0.00002 0.00010 0.00012 2.04838 A1 1.56003 0.00003 -0.00007 -0.00009 -0.00016 1.55987 A2 1.85846 -0.00021 -0.00068 -0.00024 -0.00092 1.85754 A3 1.91601 -0.00017 -0.00049 -0.00058 -0.00106 1.91494 A4 2.12565 -0.00022 -0.00772 0.00025 -0.00747 2.11818 A5 2.23753 0.00037 0.00868 0.00004 0.00872 2.24625 A6 1.77457 0.00011 0.00039 0.00057 0.00097 1.77553 A7 1.77879 0.00008 0.00009 0.00034 0.00043 1.77922 A8 1.95368 0.00004 0.00001 0.00042 0.00043 1.95411 A9 2.02321 -0.00006 -0.00010 -0.00050 -0.00060 2.02261 A10 2.11318 0.00009 0.00012 0.00046 0.00058 2.11376 A11 2.14675 -0.00003 0.00000 0.00003 0.00004 2.14679 A12 1.93218 0.00004 0.00008 0.00016 0.00025 1.93242 A13 2.13220 0.00035 0.00401 0.00060 0.00461 2.13681 A14 2.21865 -0.00039 -0.00410 -0.00071 -0.00481 2.21384 A15 1.96668 0.00057 -0.00272 0.00062 -0.00209 1.96459 A16 1.87551 -0.00005 0.00973 -0.00020 0.00952 1.88503 A17 1.88908 -0.00030 -0.01087 -0.00037 -0.01124 1.87784 A18 1.93392 -0.00026 0.00007 -0.00072 -0.00064 1.93327 A19 1.90525 -0.00007 0.00333 0.00021 0.00358 1.90883 A20 1.89144 0.00009 0.00026 0.00045 0.00070 1.89213 A21 1.91606 0.00011 -0.00117 0.00006 -0.00111 1.91496 A22 1.92524 0.00008 0.00139 0.00071 0.00210 1.92734 A23 1.86456 -0.00003 0.00051 0.00036 0.00087 1.86543 A24 1.90529 -0.00033 0.00150 -0.00059 0.00090 1.90619 A25 1.92739 0.00004 -0.00513 -0.00003 -0.00516 1.92222 A26 1.92514 0.00015 0.00282 -0.00047 0.00234 1.92749 A27 1.93673 0.00027 0.00063 0.00094 0.00158 1.93830 A28 1.91865 0.00030 0.00536 0.00114 0.00650 1.92515 A29 1.88190 -0.00025 0.00019 -0.00132 -0.00113 1.88077 A30 1.92803 -0.00036 -0.00269 -0.00080 -0.00350 1.92453 A31 1.90578 0.00010 -0.00118 0.00037 -0.00081 1.90497 A32 1.89157 -0.00006 -0.00239 -0.00038 -0.00276 1.88881 A33 1.92556 0.00004 -0.00038 -0.00013 -0.00051 1.92504 A34 1.93205 0.00006 0.00020 0.00047 0.00068 1.93272 A35 1.93126 -0.00005 0.00054 -0.00021 0.00033 1.93159 A36 1.89385 -0.00004 -0.00003 -0.00002 -0.00006 1.89379 A37 1.89076 -0.00000 0.00021 -0.00022 -0.00001 1.89075 A38 1.88920 -0.00001 -0.00055 0.00010 -0.00045 1.88876 A39 1.98742 -0.00002 -0.00009 -0.00007 -0.00016 1.98726 A40 2.14581 -0.00060 -0.00421 -0.00036 -0.00456 2.14125 A41 2.14988 0.00062 0.00434 0.00047 0.00481 2.15468 A42 1.93150 0.00010 0.00022 0.00033 0.00055 1.93205 A43 2.10188 -0.00007 0.00012 -0.00011 0.00001 2.10189 A44 2.24958 -0.00002 -0.00027 -0.00021 -0.00049 2.24909 A45 1.99212 -0.00015 -0.00008 -0.00058 -0.00066 1.99147 A46 2.08714 0.00026 0.00064 0.00057 0.00121 2.08835 A47 2.20392 -0.00011 -0.00058 0.00001 -0.00058 2.20334 A48 2.11596 -0.00000 -0.00036 0.00011 -0.00025 2.11571 A49 2.09607 0.00013 0.00039 0.00037 0.00076 2.09683 A50 2.07116 -0.00013 -0.00003 -0.00048 -0.00050 2.07065 A51 2.11106 0.00007 -0.00001 0.00027 0.00026 2.11132 A52 2.09684 -0.00003 0.00022 -0.00033 -0.00010 2.09673 A53 2.07524 -0.00004 -0.00021 0.00006 -0.00015 2.07508 A54 2.09180 0.00012 0.00003 0.00045 0.00047 2.09227 A55 2.10024 0.00002 -0.00014 0.00031 0.00017 2.10041 A56 2.09113 -0.00014 0.00011 -0.00075 -0.00064 2.09049 A57 2.09578 0.00018 0.00006 0.00044 0.00050 2.09628 A58 2.09754 0.00008 -0.00004 0.00050 0.00046 2.09800 A59 2.08987 -0.00026 -0.00002 -0.00094 -0.00096 2.08891 A60 2.09208 0.00016 -0.00003 0.00066 0.00063 2.09271 A61 2.09062 -0.00012 0.00035 -0.00072 -0.00038 2.09025 A62 2.10049 -0.00004 -0.00032 0.00006 -0.00026 2.10023 A63 2.11040 0.00004 0.00006 0.00004 0.00011 2.11051 A64 2.07976 -0.00000 0.00070 -0.00025 0.00044 2.08020 A65 2.09302 -0.00004 -0.00076 0.00021 -0.00056 2.09246 A66 2.10646 0.00002 -0.00082 0.00003 -0.00079 2.10566 A67 2.13524 -0.00014 0.00052 -0.00045 0.00007 2.13531 A68 2.04134 0.00012 0.00016 0.00041 0.00058 2.04191 A69 2.09310 -0.00013 0.00005 -0.00033 -0.00028 2.09282 A70 2.08933 0.00007 0.00010 -0.00002 0.00007 2.08940 A71 2.10076 0.00006 -0.00015 0.00035 0.00020 2.10096 A72 2.07018 -0.00014 -0.00040 -0.00003 -0.00043 2.06975 A73 2.07541 -0.00014 -0.00008 -0.00028 -0.00036 2.07505 A74 2.13760 0.00028 0.00048 0.00031 0.00079 2.13839 A75 2.06285 -0.00010 -0.00045 -0.00010 -0.00055 2.06230 A76 2.09960 0.00012 0.00077 0.00007 0.00084 2.10044 A77 2.12072 -0.00002 -0.00031 0.00003 -0.00028 2.12044 A78 2.07937 0.00002 0.00086 0.00005 0.00091 2.08028 A79 2.12091 -0.00005 -0.00059 0.00003 -0.00055 2.12035 A80 2.08290 0.00003 -0.00027 -0.00008 -0.00035 2.08255 A81 2.07639 0.00014 0.00180 0.00016 0.00196 2.07835 A82 2.05440 0.00005 -0.00064 0.00023 -0.00042 2.05398 A83 2.15209 -0.00019 -0.00110 -0.00033 -0.00143 2.15066 A84 3.14402 -0.00026 -0.00174 -0.00096 -0.00270 3.14132 A85 3.13687 0.00034 0.00521 0.00114 0.00636 3.14323 D1 0.00275 -0.00016 -0.00224 -0.00050 -0.00274 0.00001 D2 -3.12563 -0.00022 -0.01069 -0.00372 -0.01444 -3.14007 D3 0.00170 0.00014 0.00235 0.00029 0.00264 0.00434 D4 -3.11897 0.00004 -0.00124 0.00019 -0.00105 -3.12002 D5 1.23893 -0.00006 0.00027 -0.00006 0.00020 1.23914 D6 -0.86137 0.00022 -0.00173 0.00019 -0.00154 -0.86291 D7 -2.95402 0.00002 -0.00623 0.00014 -0.00608 -2.96010 D8 0.00547 0.00011 0.00311 -0.00063 0.00247 0.00795 D9 3.05846 -0.00008 0.00896 -0.00384 0.00514 3.06360 D10 -0.00786 -0.00008 -0.00263 0.00058 -0.00205 -0.00991 D11 -3.13206 -0.00017 -0.00196 -0.00283 -0.00480 -3.13686 D12 -3.05359 0.00017 -0.00790 0.00404 -0.00385 -3.05744 D13 0.10539 0.00008 -0.00723 0.00063 -0.00660 0.09879 D14 -1.35268 0.00009 -0.08833 0.00239 -0.08592 -1.43860 D15 2.79520 0.00008 -0.09345 0.00304 -0.09040 2.70480 D16 0.75597 0.00016 -0.09311 0.00280 -0.09034 0.66562 D17 1.68275 -0.00018 -0.08202 -0.00148 -0.08348 1.59927 D18 -0.45256 -0.00019 -0.08715 -0.00083 -0.08796 -0.54052 D19 -2.49179 -0.00011 -0.08681 -0.00107 -0.08791 -2.57970 D20 -0.00158 -0.00012 -0.00275 0.00051 -0.00223 -0.00381 D21 3.12940 -0.00003 -0.00016 0.00004 -0.00012 3.12928 D22 -0.00289 0.00007 0.00127 -0.00019 0.00108 -0.00182 D23 -3.13364 -0.00002 -0.00137 0.00029 -0.00108 -3.13472 D24 0.00629 0.00001 0.00086 -0.00024 0.00063 0.00692 D25 3.12943 0.00012 0.00027 0.00340 0.00365 3.13308 D26 -0.00641 0.00014 0.00146 0.00057 0.00204 -0.00437 D27 3.12193 0.00018 0.00999 0.00379 0.01375 3.13569 D28 0.00784 -0.00003 0.00041 -0.00035 0.00006 0.00790 D29 -3.13694 -0.00009 -0.00281 -0.00119 -0.00400 -3.14094 D30 1.22760 -0.00007 -0.09824 -0.00031 -0.09854 1.12906 D31 -2.94322 -0.00012 -0.09630 0.00023 -0.09607 -3.03929 D32 -0.82386 -0.00012 -0.09510 -0.00076 -0.09586 -0.91971 D33 -2.95349 0.00008 -0.08757 -0.00064 -0.08821 -3.04170 D34 -0.84112 0.00004 -0.08564 -0.00011 -0.08575 -0.92687 D35 1.27824 0.00003 -0.08444 -0.00110 -0.08553 1.19272 D36 -0.87177 -0.00001 -0.08508 -0.00039 -0.08548 -0.95726 D37 1.24059 -0.00005 -0.08315 0.00014 -0.08302 1.15758 D38 -2.92323 -0.00006 -0.08195 -0.00084 -0.08280 -3.00602 D39 -0.98716 0.00006 -0.01495 -0.00018 -0.01513 -1.00230 D40 1.15084 -0.00001 -0.01424 0.00022 -0.01402 1.13682 D41 -3.07352 -0.00007 -0.01400 -0.00037 -0.01437 -3.08789 D42 -3.09393 0.00009 -0.01534 -0.00032 -0.01566 -3.10959 D43 -0.95593 0.00002 -0.01463 0.00008 -0.01454 -0.97047 D44 1.10290 -0.00004 -0.01439 -0.00050 -0.01489 1.08801 D45 1.06853 0.00016 -0.01173 0.00041 -0.01132 1.05721 D46 -3.07665 0.00008 -0.01101 0.00081 -0.01020 -3.08686 D47 -1.01783 0.00003 -0.01078 0.00022 -0.01056 -1.02838 D48 0.02060 0.00004 -0.01569 -0.00025 -0.01594 0.00465 D49 -3.10173 0.00013 -0.00907 0.00074 -0.00833 -3.11006 D50 2.10351 0.00018 -0.01963 0.00002 -0.01961 2.08390 D51 -1.01881 0.00027 -0.01300 0.00100 -0.01200 -1.03081 D52 -2.07212 -0.00011 -0.01927 -0.00105 -0.02032 -2.09244 D53 1.08874 -0.00002 -0.01265 -0.00007 -0.01271 1.07603 D54 1.01969 0.00013 -0.00122 0.00054 -0.00068 1.01901 D55 3.11623 0.00015 -0.00138 0.00073 -0.00064 3.11559 D56 -1.07250 0.00013 -0.00158 0.00104 -0.00054 -1.07304 D57 -1.11287 -0.00018 -0.00661 -0.00099 -0.00760 -1.12047 D58 0.98368 -0.00016 -0.00676 -0.00080 -0.00757 0.97611 D59 3.07813 -0.00018 -0.00697 -0.00050 -0.00747 3.07066 D60 3.09170 0.00005 -0.00134 -0.00028 -0.00162 3.09008 D61 -1.09495 0.00006 -0.00150 -0.00009 -0.00158 -1.09653 D62 0.99951 0.00005 -0.00170 0.00022 -0.00149 0.99803 D63 2.21714 -0.00004 0.04000 0.00035 0.04035 2.25749 D64 -0.91001 -0.00009 0.03073 -0.00316 0.02757 -0.88244 D65 -1.92291 0.00026 0.04262 0.00177 0.04439 -1.87852 D66 1.23312 0.00021 0.03336 -0.00174 0.03162 1.26474 D67 0.16431 0.00014 0.03814 0.00151 0.03966 0.20397 D68 -2.96284 0.00009 0.02888 -0.00200 0.02688 -2.93596 D69 -0.00567 -0.00009 -0.00209 -0.00003 -0.00212 -0.00779 D70 3.13936 -0.00002 0.00138 0.00087 0.00225 -3.14157 D71 3.11275 0.00002 0.00189 0.00008 0.00197 3.11472 D72 -0.02541 0.00009 0.00536 0.00098 0.00634 -0.01906 D73 3.01238 0.00005 -0.00323 0.00125 -0.00197 3.01040 D74 -0.12568 -0.00002 -0.00562 -0.00008 -0.00570 -0.13138 D75 -0.13283 -0.00002 -0.00688 0.00030 -0.00657 -0.13940 D76 3.01231 -0.00009 -0.00926 -0.00103 -0.01030 3.00201 D77 3.14129 -0.00006 -0.00294 -0.00103 -0.00397 3.13733 D78 -0.01132 -0.00005 -0.00276 -0.00110 -0.00386 -0.01518 D79 -0.00379 0.00001 -0.00059 0.00029 -0.00029 -0.00408 D80 3.12678 0.00002 -0.00041 0.00022 -0.00019 3.12659 D81 3.13943 0.00009 0.00347 0.00138 0.00485 -3.13891 D82 -0.00614 0.00003 0.00229 0.00061 0.00290 -0.00324 D83 0.00129 0.00002 0.00114 0.00008 0.00122 0.00251 D84 3.13890 -0.00003 -0.00004 -0.00069 -0.00073 3.13817 D85 0.00362 -0.00002 -0.00030 -0.00047 -0.00078 0.00284 D86 3.13939 -0.00000 -0.00006 -0.00009 -0.00016 3.13923 D87 -3.12709 -0.00003 -0.00048 -0.00040 -0.00088 -3.12797 D88 0.00868 -0.00001 -0.00024 -0.00002 -0.00026 0.00843 D89 3.13947 0.00000 0.00043 0.00033 0.00077 3.14024 D90 -0.00092 0.00001 0.00066 0.00028 0.00095 0.00003 D91 0.00367 -0.00002 0.00019 -0.00005 0.00015 0.00382 D92 -3.13672 -0.00001 0.00042 -0.00010 0.00033 -3.13640 D93 3.14125 0.00002 0.00011 0.00003 0.00014 3.14139 D94 0.00095 0.00003 0.00045 0.00017 0.00062 0.00157 D95 -0.00154 0.00002 -0.00012 0.00008 -0.00004 -0.00158 D96 3.14134 0.00002 0.00022 0.00022 0.00044 -3.14140 D97 0.00134 -0.00003 -0.00079 -0.00026 -0.00106 0.00028 D98 -3.13624 0.00002 0.00039 0.00051 0.00090 -3.13534 D99 -3.14155 -0.00003 -0.00113 -0.00040 -0.00153 3.14010 D100 0.00405 0.00002 0.00005 0.00038 0.00042 0.00447 D101 -3.12954 0.00007 0.00910 0.00066 0.00975 -3.11978 D102 0.01121 0.00003 0.00722 -0.00039 0.00683 0.01804 D103 -0.00621 -0.00002 0.00282 -0.00029 0.00253 -0.00368 D104 3.13454 -0.00005 0.00095 -0.00133 -0.00039 3.13415 D105 0.01422 -0.00005 -0.01195 -0.00287 -0.01481 -0.00059 D106 3.12867 -0.00006 -0.00922 -0.00013 -0.00934 3.11932 D107 -3.10878 0.00003 -0.00554 -0.00191 -0.00745 -3.11623 D108 0.00566 0.00003 -0.00281 0.00083 -0.00198 0.00368 D109 -3.14047 -0.00001 -0.00111 -0.00007 -0.00118 3.14154 D110 0.00140 -0.00000 -0.00037 -0.00024 -0.00062 0.00078 D111 0.00198 0.00003 0.00078 0.00098 0.00176 0.00374 D112 -3.13934 0.00004 0.00152 0.00081 0.00232 -3.13702 D113 -3.13699 0.00001 -0.00152 0.00009 -0.00143 -3.13842 D114 -0.00062 0.00001 0.00033 0.00017 0.00050 -0.00012 D115 0.00433 0.00000 -0.00226 0.00026 -0.00199 0.00233 D116 3.14070 0.00000 -0.00041 0.00034 -0.00007 3.14063 D117 -0.00492 0.00001 0.00229 0.00025 0.00254 -0.00238 D118 3.13177 -0.00001 0.00291 0.00054 0.00345 3.13522 D119 -3.14123 0.00001 0.00042 0.00018 0.00059 -3.14064 D120 -0.00453 -0.00000 0.00103 0.00046 0.00149 -0.00304 D121 3.11471 -0.00003 0.00296 0.00188 0.00485 3.11955 D122 -0.00006 -0.00002 0.00024 -0.00082 -0.00058 -0.00064 D123 -0.02209 -0.00001 0.00236 0.00160 0.00397 -0.01813 D124 -3.13686 -0.00001 -0.00036 -0.00110 -0.00147 -3.13833 Item Value Threshold Converged? Maximum Force 0.000707 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.661156 0.000006 NO RMS Displacement 0.095378 0.000004 NO Predicted change in Energy=-1.867070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.893127 8.126432 6.739734 2 9 0 -1.885512 10.883564 2.944534 3 9 0 2.387308 9.396282 -0.054621 4 8 0 1.162720 8.363235 4.463902 5 7 0 1.095260 11.265017 4.979331 6 7 0 2.318456 11.026104 5.520366 7 7 0 2.371402 12.871621 4.188748 8 7 0 -0.470126 7.309189 6.516603 9 7 0 3.587385 3.992728 12.065200 10 6 0 3.036239 12.019781 5.013583 11 6 0 1.152344 12.357636 4.189352 12 6 0 -0.009839 10.355556 5.186165 13 6 0 0.021081 9.150222 4.211135 14 6 0 -1.279469 8.301943 4.399771 15 6 0 -1.271769 7.075135 3.488670 16 6 0 -1.424902 7.883853 5.833092 17 6 0 -2.147987 7.406143 8.103168 18 6 0 -0.856715 7.033515 7.811194 19 6 0 2.830123 4.512710 11.341816 20 6 0 0.086041 6.389117 8.726858 21 6 0 -0.213687 6.234199 10.089979 22 6 0 0.679084 5.619846 10.949821 23 6 0 1.906973 5.144281 10.460893 24 6 0 2.219436 5.296247 9.101385 25 6 0 1.316783 5.911305 8.250088 26 6 0 0.131620 9.640295 2.776797 27 6 0 1.223625 9.281985 1.984653 28 6 0 1.322110 9.758904 0.686304 29 6 0 0.367906 10.593702 0.124295 30 6 0 -0.723427 10.961544 0.903948 31 6 0 -0.819247 10.483462 2.200598 32 1 0 4.083157 12.134581 5.259051 33 1 0 0.288706 12.735483 3.658392 34 1 0 1.007478 7.918473 5.316374 35 1 0 -2.132422 8.936445 4.140195 36 1 0 -2.696908 7.283348 9.025656 37 1 0 -1.152414 6.607184 10.487325 38 1 0 0.438093 5.507489 12.001418 39 1 0 3.167367 4.929245 8.722397 40 1 0 1.556041 6.023427 7.198248 41 1 0 1.991284 8.635185 2.389952 42 1 0 0.480686 10.946554 -0.894198 43 1 0 -1.497829 11.616233 0.521000 44 1 0 -0.937539 10.920626 5.074020 45 1 0 0.050219 9.991404 6.214440 46 1 0 -0.397365 6.454048 3.696717 47 1 0 -2.169596 6.472797 3.643513 48 1 0 -1.238400 7.374934 2.438096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.797980 0.000000 3 F 8.698206 5.428070 0.000000 4 O 4.656756 4.237011 4.794148 0.000000 5 N 5.371868 3.629174 5.522883 2.947975 0.000000 6 N 6.087327 4.932401 5.808747 3.089128 1.358679 7 N 7.532570 4.860222 5.484927 4.675700 2.198804 8 N 2.566828 5.247776 7.463369 2.826796 4.523517 9 N 9.351210 12.673704 13.323987 9.097255 10.454970 10 C 7.300353 5.458534 5.743741 4.145184 2.082845 11 C 6.385403 3.598754 5.320345 4.003839 1.349497 12 C 3.961808 2.970160 5.842291 2.421962 1.446078 13 C 3.991813 2.871211 4.884287 1.409461 2.493260 14 C 2.847828 3.024859 5.872346 2.443800 3.841228 15 C 3.781989 3.895755 5.597454 2.921817 5.037857 16 C 1.742564 4.189772 7.175344 2.966526 4.302603 17 C 1.712601 6.226785 9.543536 5.012091 5.930253 18 C 2.547443 6.290125 8.830481 4.129241 5.453004 19 C 8.184971 11.547266 12.406617 8.056828 9.438464 20 C 3.980247 7.584349 9.563120 4.819665 6.231924 21 C 4.688719 8.687288 10.939692 6.170902 7.289800 22 C 6.063703 9.918089 11.759134 7.058840 8.227265 23 C 6.766181 10.189110 11.352809 6.846859 8.256501 24 C 6.302828 9.272299 10.033490 5.659444 7.340389 25 C 4.991123 7.945248 9.069690 4.513413 6.277671 26 C 5.210158 2.375432 3.628306 2.353800 2.901634 27 C 6.394822 3.626729 2.350716 2.644709 3.594021 28 C 7.554946 4.080846 1.347261 4.030328 4.555208 29 C 7.777262 3.621556 2.354530 4.943572 4.954905 30 C 6.841188 2.349578 3.611866 4.793958 4.473082 31 C 5.519087 1.360310 4.068166 3.680503 3.463743 32 H 8.180845 6.522809 6.213639 4.835728 3.124406 33 H 6.392346 2.943878 5.416721 4.530927 2.134872 34 H 4.157393 4.773550 5.738941 0.973972 3.364619 35 H 2.827083 2.298226 6.183518 3.360255 4.067471 36 H 2.444326 7.113365 10.619095 6.072271 6.826930 37 H 4.402571 8.701640 11.464786 6.687688 7.555491 38 H 6.755828 10.785568 12.816795 8.092868 9.104433 39 H 7.133200 9.714381 9.879219 5.826292 7.645010 40 H 4.942465 7.318422 8.041845 3.620228 5.710532 41 H 6.560252 4.515786 2.590761 2.249832 3.797862 42 H 8.809803 4.509848 2.596814 5.987315 5.914174 43 H 7.266238 2.561371 4.511521 5.762551 5.169543 44 H 3.795583 2.331252 6.299301 3.365053 2.063938 45 H 3.523825 3.903241 6.716940 2.636849 2.059052 46 H 4.276173 4.732967 5.521203 2.582137 5.197927 47 H 3.583935 4.474834 6.556549 3.918050 5.950551 48 H 4.669792 3.603571 4.842029 3.293327 5.199671 6 7 8 9 10 6 N 0.000000 7 N 2.276389 0.000000 8 N 4.752277 6.665871 0.000000 9 N 9.690892 11.931129 7.632119 0.000000 10 C 1.326438 1.359410 6.061629 10.698721 0.000000 11 C 2.214587 1.322983 5.790969 11.744364 2.083883 12 C 2.445870 3.604959 3.355932 10.037267 3.475345 13 C 3.242060 4.401514 2.990964 10.050104 4.239042 14 C 4.649930 5.852807 2.474181 10.050592 5.729260 15 C 5.712063 6.882010 3.140985 10.328091 6.733040 16 C 4.897373 6.480248 1.307296 8.893989 6.138345 17 C 6.302705 8.100555 2.311234 7.761674 7.596538 18 C 5.591991 7.591201 1.378917 6.862433 6.916976 19 C 8.750736 11.011276 6.480326 1.169235 9.820648 20 C 6.063573 8.236515 2.457862 5.398760 7.361824 21 C 7.089108 9.250004 3.740372 4.834650 8.354925 22 C 7.835441 10.058045 4.881392 3.514228 9.041806 23 C 7.692461 9.963297 5.088699 2.593002 8.844259 24 C 6.757570 9.030138 4.238724 3.514917 7.910954 25 C 5.883527 8.127281 2.855188 4.836491 7.123550 26 C 3.772253 4.177523 4.447729 11.406654 4.370582 27 C 4.091683 4.365881 5.224871 11.626737 4.467160 28 C 5.095749 4.801785 6.573096 12.956061 5.174471 29 C 5.754060 5.071754 7.235463 14.018670 5.749683 30 C 5.528882 4.900639 6.701175 13.846336 5.669573 31 C 4.600054 4.453794 5.368965 12.603904 5.013775 32 H 2.100280 2.149158 6.752646 10.623522 1.081420 33 H 3.241730 2.153470 6.179794 12.569465 3.146063 34 H 3.379001 5.259801 1.998772 8.222776 4.585661 35 H 5.107040 5.981002 3.325433 10.952727 6.081515 36 H 7.172807 8.961710 3.354784 7.717470 8.449823 37 H 7.499631 9.556805 4.089616 5.638330 8.763725 38 H 8.717506 10.908984 5.844158 3.495227 9.898997 39 H 6.938684 9.179808 4.874528 3.496828 8.003011 40 H 5.331354 7.524604 2.494630 5.651311 6.551336 41 H 3.952597 4.618176 4.984581 10.849440 4.408045 42 H 6.673107 5.754740 8.309900 15.031742 6.525684 43 H 6.317115 5.477164 7.453459 14.739260 6.395618 44 H 3.288138 3.941976 3.916887 10.832696 4.123434 45 H 2.587903 4.217460 2.748879 9.095441 3.804299 46 H 5.621839 7.006669 2.947595 9.589986 6.670919 47 H 6.663166 7.865296 3.441277 10.498494 7.729608 48 H 5.956731 6.805073 4.150756 11.287543 6.817645 11 12 13 14 15 11 C 0.000000 12 C 2.520442 0.000000 13 C 3.401138 1.550635 0.000000 14 C 4.733565 2.539233 1.564158 0.000000 15 C 5.854238 3.903219 2.549392 1.528144 0.000000 16 C 5.418377 2.920656 2.515015 1.500120 2.484711 17 C 7.122318 4.666864 4.784828 3.907931 4.708600 18 C 6.745392 4.317862 4.267481 3.664073 4.342604 19 C 10.747816 8.949652 8.957893 8.912858 9.222984 20 C 7.572925 5.317739 5.293362 4.924145 5.454620 21 C 8.612777 6.408942 6.566514 6.147351 6.738248 22 C 9.556449 7.491415 7.635863 7.343890 7.848086 23 C 9.588232 7.658610 7.659218 7.540653 7.902182 24 C 8.667755 6.774602 6.603062 6.586480 6.845109 25 C 7.620486 5.558680 5.336906 5.223085 5.543122 26 C 3.228178 2.517273 1.519775 2.533062 3.009370 27 C 3.784892 3.594950 2.533909 3.613690 3.655030 28 C 4.365040 4.730626 3.806258 4.762435 4.667342 29 C 4.500166 5.081528 4.348124 5.123056 5.136913 30 C 4.032551 4.383355 3.843522 4.427577 4.699537 31 C 3.369694 3.095982 2.554592 3.131643 3.671594 32 H 3.127887 4.463503 5.148300 6.647198 7.576772 33 H 1.081922 2.843812 3.637478 4.760787 5.873962 34 H 4.582285 2.644099 1.926587 2.493459 3.040836 35 H 4.743063 2.759218 2.165249 1.094303 2.151670 36 H 7.997186 5.603615 5.835434 4.944237 5.721240 37 H 8.834256 6.592274 6.872750 6.320337 7.015296 38 H 10.414560 8.375684 8.609989 8.279132 8.823152 39 H 8.932514 7.214182 6.933055 7.059359 7.190457 40 H 7.024146 5.026709 4.588659 4.589469 4.781586 41 H 4.218804 3.844863 2.731972 3.853343 3.780007 42 H 5.318341 6.128679 5.431618 6.173995 6.104795 43 H 4.585837 5.056400 4.690991 5.106570 5.429525 44 H 2.686121 1.092020 2.190401 2.725624 4.172871 45 H 3.303743 1.092504 2.172940 2.813427 4.205009 46 H 6.123450 4.194091 2.776522 2.164974 1.092527 47 H 6.779716 4.703205 3.505690 2.170260 1.092190 48 H 5.797402 4.236195 2.807419 2.170069 1.093023 16 17 18 19 20 16 C 0.000000 17 C 2.429877 0.000000 18 C 2.226836 1.375312 0.000000 19 C 7.734073 6.606238 5.693201 0.000000 20 C 3.590414 2.532629 1.463721 4.229527 0.000000 21 C 4.723292 3.010380 2.499051 3.714217 1.404256 22 C 5.977742 4.391653 3.769366 2.450792 2.425910 23 C 6.326388 5.207455 4.269436 1.423768 2.805759 24 C 5.537025 4.952018 3.761037 2.450796 2.426110 25 C 4.153271 3.776342 2.485172 3.715514 1.403689 26 C 3.853412 6.209530 5.754759 10.340870 6.780521 27 C 4.876469 7.233448 6.582705 10.624656 7.424292 28 C 6.127913 8.519796 7.933415 11.972326 8.805330 29 C 6.568699 8.952802 8.559383 12.995144 9.579253 30 C 5.853265 8.154692 7.947151 12.773577 9.097266 31 C 4.507748 6.787913 6.586525 11.512152 7.757273 32 H 6.981184 8.323117 7.545637 9.831736 7.811081 33 H 5.586061 7.354955 7.146341 11.537235 8.124456 34 H 2.486899 4.240950 3.237667 7.157318 3.849594 35 H 2.115286 4.248202 4.327216 9.801002 5.696309 36 H 3.488706 1.080453 2.218929 6.602205 2.938322 37 H 4.833841 2.704386 2.725963 4.580129 2.163462 38 H 6.867758 5.048668 4.643626 2.673288 3.409391 39 H 6.177923 5.896732 4.631575 2.673685 3.409665 40 H 3.769729 4.055934 2.686517 4.590720 2.152040 41 H 4.908161 7.161350 6.329795 9.891123 6.987929 42 H 7.633337 10.019831 9.637653 14.022633 10.653201 43 H 6.492634 8.696943 8.634770 13.648490 9.857357 44 H 3.167918 4.795051 4.754817 9.723268 5.909782 45 H 2.600611 3.883680 3.481559 8.002121 4.392038 46 H 2.768443 4.836111 4.180395 8.522500 5.053733 47 H 2.709226 4.556328 4.405408 9.386320 5.561951 48 H 3.437991 5.737714 5.397446 10.199090 6.501885 21 22 23 24 25 21 C 0.000000 22 C 1.383401 0.000000 23 C 2.413027 1.404608 0.000000 24 C 2.788757 2.427781 1.403207 0.000000 25 C 2.414912 2.789295 2.413360 1.384841 0.000000 26 C 8.074859 9.124803 9.078070 7.951738 6.728068 27 C 8.777880 9.699588 9.456966 8.217397 7.115184 28 C 10.159297 11.085353 10.824943 9.567345 8.486158 29 C 10.893043 11.917554 11.786016 10.586753 9.426226 30 C 10.343635 11.463870 11.493248 10.390091 9.145116 31 C 8.981384 10.121692 10.206449 9.152139 7.878044 32 H 8.753013 9.295931 8.981048 8.062245 7.438299 33 H 9.158843 10.195568 10.320812 9.417862 8.289151 34 H 5.207238 6.093213 5.913654 4.761430 3.568063 35 H 6.810551 8.079319 8.405263 7.536784 6.159522 36 H 2.898255 4.226934 5.275532 5.303277 4.312045 37 H 1.085453 2.131460 3.391258 3.874114 3.403882 38 H 2.146281 1.084692 2.159339 3.409985 3.873970 39 H 3.873592 3.410264 2.158055 1.084848 2.147598 40 H 3.396832 3.873787 3.397190 2.142618 1.084519 41 H 8.361641 9.169814 8.793952 7.499592 6.497358 42 H 11.972493 12.988224 12.831163 11.612962 10.472381 43 H 11.053536 12.225216 12.340191 11.286420 10.010347 44 H 6.902638 8.076929 8.394988 7.603934 6.345288 45 H 5.404261 6.475324 6.706303 5.923213 4.732363 46 H 6.399677 7.379847 7.264953 6.115438 4.895514 47 H 6.740877 7.888259 8.053573 7.101847 5.804364 48 H 7.804013 8.899805 8.901373 7.789543 6.515399 26 27 28 29 30 26 C 0.000000 27 C 1.395834 0.000000 28 C 2.408629 1.386673 0.000000 29 C 2.828531 2.431828 1.386812 0.000000 30 C 2.446297 2.789239 2.382842 1.390746 0.000000 31 C 1.395379 2.379812 2.720934 2.394269 1.385296 32 H 5.291285 5.199607 5.846131 6.522509 6.591372 33 H 3.222123 3.949952 4.331426 4.133200 3.429028 34 H 3.190807 3.606418 4.992367 5.875678 5.632567 35 H 2.734985 4.003599 4.953745 5.012544 4.069347 36 H 7.252862 8.303063 9.582571 9.979267 9.131588 37 H 8.384554 9.224725 10.588513 11.206966 10.534970 38 H 10.112746 10.733101 12.119728 12.920547 12.419729 39 H 8.170674 8.253586 9.555594 10.670071 10.613908 40 H 5.887269 6.157132 7.510920 8.505286 8.318605 41 H 2.149011 1.082552 2.147779 3.406516 3.871668 42 H 3.912079 3.407423 2.148603 1.083767 2.164126 43 H 3.412925 3.872636 3.380689 2.164235 1.083958 44 H 2.838940 4.110956 5.070272 5.129410 4.175765 45 H 3.456486 4.446488 5.677328 6.128096 5.453533 46 H 3.358310 3.681847 4.789703 5.521284 5.312570 47 H 4.009966 4.707154 5.633435 5.983784 5.453941 48 H 2.668994 3.147065 3.912582 4.277191 3.934791 31 32 33 34 35 31 C 0.000000 32 H 6.009484 0.000000 33 H 2.902468 4.161856 0.000000 34 H 4.429916 5.219067 5.144815 0.000000 35 H 2.807085 7.079077 4.530638 3.504088 0.000000 36 H 7.768382 9.148282 8.212624 5.280590 5.188363 37 H 9.154582 9.235701 9.288014 5.755288 6.831686 38 H 11.063330 10.132342 11.039579 7.129295 8.953441 39 H 9.448612 8.046757 9.740030 5.020119 8.071059 40 H 7.107068 6.891517 7.693400 2.726457 5.607327 41 H 3.369135 4.985322 4.617375 3.169463 4.489884 42 H 3.388516 7.228532 4.895222 6.929501 6.017805 43 H 2.136514 7.339293 3.779901 6.553290 4.547806 44 H 2.908893 5.168685 2.607946 3.585352 2.497348 45 H 4.136305 4.665894 3.757689 2.453550 3.190509 46 H 4.318858 7.401650 6.318907 2.596423 3.060946 47 H 4.471116 8.588520 6.727904 3.870689 2.513491 48 H 3.145639 7.676653 5.705844 3.691054 2.476839 36 37 38 39 40 36 H 0.000000 37 H 2.231398 0.000000 38 H 4.673015 2.455915 0.000000 39 H 6.326412 4.958927 4.305262 0.000000 40 H 4.797332 4.300526 4.958471 2.473183 0.000000 41 H 8.236454 8.919813 10.226199 7.430815 5.489119 42 H 11.041725 12.289679 13.995790 11.657837 9.533166 43 H 9.619816 11.159637 13.147796 11.564721 9.229910 44 H 5.651602 6.925015 8.898498 8.127580 5.891761 45 H 4.773176 5.581829 7.331102 6.452279 4.356629 46 H 5.862869 6.834172 8.400120 6.347424 4.032611 47 H 5.468319 6.920294 8.808316 7.527336 5.168989 48 H 6.747709 8.086217 9.887118 8.055098 5.682826 41 42 43 44 45 41 H 0.000000 42 H 4.290685 0.000000 43 H 4.955153 2.523050 0.000000 44 H 4.583172 6.134465 4.639804 0.000000 45 H 4.498196 7.185426 6.119786 1.771914 0.000000 46 H 3.488644 6.483061 6.159899 4.705218 4.364877 47 H 4.853891 6.901400 6.054444 4.831925 4.890586 48 H 3.467190 5.178408 4.661671 4.428379 4.771501 46 47 48 46 H 0.000000 47 H 1.773128 0.000000 48 H 1.771863 1.770313 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): 0.2396621 0.0702739 0.0647385 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 3123.5537272166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.022959 -0.005232 0.000583 Rot= 1.000000 -0.000124 -0.000248 -0.000919 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1277 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2596 2478. Error on total polarization charges = 0.00939 SCF Done: E(RM06L) = -1795.28763115 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009379 -0.000039071 0.000020165 2 9 0.000066763 0.000135136 -0.000153801 3 9 0.000178677 -0.000072727 -0.000133360 4 8 0.000084606 -0.000050423 -0.000152389 5 7 0.000039668 0.000190161 0.000183241 6 7 0.000120807 0.000010485 -0.000043511 7 7 0.000065288 0.000073402 -0.000104316 8 7 -0.000047817 0.000115530 -0.000029273 9 7 -0.000002701 0.000053721 -0.000004181 10 6 -0.000034311 -0.000059850 -0.000013176 11 6 -0.000127456 -0.000244501 -0.000004725 12 6 -0.000019645 -0.000236639 -0.000122971 13 6 -0.000221376 0.000115432 -0.000032899 14 6 0.000070668 0.000055915 0.000041680 15 6 0.000001928 0.000015883 0.000077343 16 6 0.000152207 -0.000054391 -0.000023462 17 6 -0.000078774 -0.000022334 -0.000070275 18 6 0.000069464 -0.000032328 0.000044163 19 6 0.000025928 -0.000105504 0.000012989 20 6 0.000048367 -0.000008748 -0.000026772 21 6 -0.000005838 0.000011614 -0.000051929 22 6 0.000079524 -0.000022712 -0.000031468 23 6 -0.000065696 0.000054658 0.000016412 24 6 0.000017715 -0.000009675 0.000026714 25 6 -0.000113497 0.000051016 0.000031558 26 6 0.000034552 -0.000083713 0.000066773 27 6 0.000106389 0.000030610 0.000071445 28 6 -0.000329232 0.000139462 0.000234015 29 6 0.000153008 -0.000024714 -0.000065165 30 6 -0.000043582 -0.000031643 0.000053915 31 6 -0.000170082 -0.000096772 -0.000035598 32 1 0.000002332 0.000027251 0.000011889 33 1 -0.000026764 0.000127287 0.000134202 34 1 -0.000050263 -0.000012459 0.000101766 35 1 0.000026331 -0.000002310 0.000037571 36 1 -0.000002261 0.000014434 0.000002026 37 1 0.000003619 -0.000001521 0.000020711 38 1 0.000006084 -0.000002139 -0.000002277 39 1 -0.000017562 -0.000000994 -0.000000438 40 1 0.000026000 -0.000001768 -0.000012331 41 1 0.000005675 -0.000018059 -0.000008869 42 1 -0.000026485 0.000007497 0.000016918 43 1 0.000004213 0.000005763 -0.000018991 44 1 0.000037685 0.000024529 -0.000064453 45 1 0.000008240 -0.000006559 -0.000001001 46 1 -0.000004504 -0.000013702 -0.000002363 47 1 -0.000033918 -0.000012731 0.000004912 48 1 -0.000004597 0.000008205 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329232 RMS 0.000080888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484656 RMS 0.000071391 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 3 4 5 6 7 8 9 10 11 12 13 DE= 5.71D-05 DEPred=-1.87D-05 R=-3.06D+00 Trust test=-3.06D+00 RLast= 3.62D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00329 0.00430 0.00625 0.00813 Eigenvalues --- 0.00862 0.01226 0.01265 0.01431 0.01538 Eigenvalues --- 0.01645 0.01804 0.01867 0.01945 0.02043 Eigenvalues --- 0.02051 0.02124 0.02132 0.02143 0.02170 Eigenvalues --- 0.02174 0.02186 0.02194 0.02209 0.02216 Eigenvalues --- 0.02230 0.02235 0.02242 0.02253 0.02256 Eigenvalues --- 0.02280 0.02330 0.02388 0.02463 0.02527 Eigenvalues --- 0.02746 0.02822 0.04410 0.04605 0.04889 Eigenvalues --- 0.05418 0.05579 0.05622 0.05839 0.06063 Eigenvalues --- 0.07010 0.07577 0.08026 0.09582 0.12608 Eigenvalues --- 0.15206 0.15714 0.15955 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16006 0.16023 0.16038 0.16135 0.17445 Eigenvalues --- 0.18699 0.19573 0.20511 0.22035 0.22355 Eigenvalues --- 0.22469 0.22702 0.23303 0.23447 0.23674 Eigenvalues --- 0.23897 0.24505 0.24747 0.24924 0.24988 Eigenvalues --- 0.24994 0.25016 0.25679 0.25948 0.26413 Eigenvalues --- 0.28531 0.29155 0.29538 0.29981 0.30842 Eigenvalues --- 0.32554 0.32957 0.33921 0.34408 0.34466 Eigenvalues --- 0.34507 0.34639 0.34770 0.35124 0.35326 Eigenvalues --- 0.35391 0.35439 0.35468 0.35511 0.35566 Eigenvalues --- 0.35682 0.35779 0.35937 0.36358 0.36704 Eigenvalues --- 0.38175 0.39654 0.41436 0.41846 0.42278 Eigenvalues --- 0.43002 0.44157 0.44655 0.45143 0.45364 Eigenvalues --- 0.46653 0.46691 0.46940 0.47147 0.47406 Eigenvalues --- 0.47787 0.48198 0.48901 0.48997 0.51378 Eigenvalues --- 0.52976 0.53435 0.54384 0.57734 0.61412 Eigenvalues --- 0.63060 0.64833 1.22220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06958925D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 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 35 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02899 0.69308 0.00000 0.27793 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11556221 RMS(Int)= 0.00580123 Iteration 2 RMS(Cart)= 0.01075368 RMS(Int)= 0.00007087 Iteration 3 RMS(Cart)= 0.00010302 RMS(Int)= 0.00005807 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29297 0.00001 -0.00076 0.00126 0.00050 3.29346 R2 3.23635 -0.00006 0.00049 -0.00175 -0.00127 3.23508 R3 2.57061 -0.00010 0.00095 0.00077 0.00173 2.57234 R4 2.54595 0.00024 -0.00087 0.00235 0.00148 2.54743 R5 2.66349 0.00005 -0.00071 0.00228 0.00157 2.66506 R6 1.84054 0.00010 -0.00053 0.00083 0.00031 1.84085 R7 2.56753 0.00007 -0.00063 0.00020 -0.00036 2.56717 R8 2.55018 -0.00010 0.00035 0.00005 0.00049 2.55067 R9 2.73269 0.00009 -0.00138 0.00234 0.00096 2.73365 R10 2.50660 0.00001 0.00022 0.00078 0.00094 2.50755 R11 2.56891 0.00003 0.00045 -0.00153 -0.00117 2.56774 R12 2.50007 0.00006 -0.00063 0.00067 0.00004 2.50011 R13 2.47043 -0.00009 0.00042 -0.00031 0.00011 2.47054 R14 2.60578 0.00002 -0.00035 0.00080 0.00045 2.60623 R15 2.20953 -0.00003 0.00005 -0.00009 -0.00004 2.20949 R16 2.04359 0.00001 -0.00009 0.00018 0.00009 2.04368 R17 2.04454 -0.00000 -0.00023 0.00031 0.00009 2.04462 R18 2.93028 -0.00009 0.00024 0.00416 0.00440 2.93468 R19 2.06362 -0.00001 -0.00021 -0.00061 -0.00083 2.06279 R20 2.06453 0.00000 0.00019 0.00031 0.00050 2.06503 R21 2.95583 -0.00012 0.00204 0.00063 0.00267 2.95850 R22 2.87196 -0.00003 -0.00006 -0.00126 -0.00132 2.87064 R23 2.88777 -0.00005 -0.00046 -0.00171 -0.00216 2.88561 R24 2.83482 -0.00008 0.00000 -0.00104 -0.00104 2.83377 R25 2.06793 -0.00003 0.00023 -0.00013 0.00010 2.06804 R26 2.06458 0.00000 -0.00004 -0.00049 -0.00054 2.06404 R27 2.06394 0.00004 -0.00024 0.00093 0.00069 2.06463 R28 2.06551 0.00000 -0.00003 0.00002 -0.00001 2.06550 R29 2.59896 0.00005 0.00013 0.00004 0.00017 2.59913 R30 2.04176 0.00000 -0.00001 0.00002 0.00001 2.04177 R31 2.76603 -0.00003 0.00022 -0.00032 -0.00010 2.76593 R32 2.69053 0.00004 -0.00027 0.00092 0.00065 2.69118 R33 2.65366 -0.00002 0.00013 -0.00065 -0.00053 2.65313 R34 2.65259 -0.00009 0.00044 -0.00157 -0.00112 2.65146 R35 2.61425 0.00003 -0.00013 0.00060 0.00047 2.61472 R36 2.05121 0.00001 -0.00010 0.00030 0.00020 2.05141 R37 2.65432 -0.00008 0.00034 -0.00139 -0.00105 2.65327 R38 2.04977 -0.00000 0.00002 -0.00018 -0.00015 2.04962 R39 2.65168 -0.00002 0.00012 -0.00041 -0.00029 2.65139 R40 2.61697 0.00002 -0.00017 0.00059 0.00042 2.61739 R41 2.05007 -0.00002 0.00011 -0.00050 -0.00039 2.04967 R42 2.04944 0.00002 0.00001 0.00005 0.00006 2.04951 R43 2.63774 -0.00002 -0.00000 -0.00041 -0.00041 2.63733 R44 2.63689 0.00020 -0.00093 0.00144 0.00051 2.63740 R45 2.62043 -0.00008 0.00025 -0.00070 -0.00045 2.61999 R46 2.04573 0.00001 -0.00000 0.00026 0.00026 2.04599 R47 2.62069 -0.00011 0.00038 -0.00093 -0.00055 2.62014 R48 2.62813 0.00001 -0.00031 0.00087 0.00056 2.62869 R49 2.04802 -0.00002 0.00008 -0.00015 -0.00007 2.04795 R50 2.61783 -0.00000 -0.00018 -0.00014 -0.00032 2.61751 R51 2.04838 0.00001 -0.00003 0.00006 0.00003 2.04842 A1 1.55987 -0.00000 0.00015 -0.00046 -0.00033 1.55953 A2 1.85754 -0.00009 0.00100 -0.00429 -0.00329 1.85425 A3 1.91494 0.00002 0.00061 -0.00075 -0.00042 1.91453 A4 2.11818 0.00024 0.00532 -0.00336 0.00136 2.11954 A5 2.24625 -0.00026 -0.00573 -0.00080 -0.00708 2.23918 A6 1.77553 -0.00003 -0.00059 -0.00010 -0.00055 1.77498 A7 1.77922 -0.00005 -0.00020 -0.00051 -0.00074 1.77848 A8 1.95411 0.00000 -0.00017 -0.00053 -0.00072 1.95339 A9 2.02261 0.00003 0.00034 0.00061 0.00090 2.02351 A10 2.11376 0.00000 -0.00042 0.00075 0.00034 2.11410 A11 2.14679 -0.00003 0.00007 -0.00130 -0.00121 2.14558 A12 1.93242 0.00004 -0.00015 0.00062 0.00059 1.93302 A13 2.13681 0.00001 -0.00252 0.00210 -0.00051 2.13631 A14 2.21384 -0.00005 0.00264 -0.00256 0.00000 2.21384 A15 1.96459 0.00016 0.00162 0.00578 0.00738 1.97197 A16 1.88503 -0.00014 -0.00607 -0.00288 -0.00894 1.87609 A17 1.87784 0.00002 0.00671 0.00288 0.00957 1.88741 A18 1.93327 0.00004 0.00035 -0.00191 -0.00155 1.93173 A19 1.90883 -0.00013 -0.00257 -0.00048 -0.00310 1.90574 A20 1.89213 0.00005 0.00008 -0.00359 -0.00351 1.88862 A21 1.91496 -0.00001 0.00022 0.00336 0.00356 1.91852 A22 1.92734 0.00000 -0.00087 -0.00138 -0.00224 1.92510 A23 1.86543 -0.00014 -0.00069 0.00239 0.00169 1.86712 A24 1.90619 -0.00009 -0.00058 -0.00539 -0.00597 1.90023 A25 1.92222 0.00014 0.00342 0.00316 0.00656 1.92878 A26 1.92749 0.00010 -0.00148 -0.00189 -0.00335 1.92414 A27 1.93830 0.00004 -0.00095 0.00493 0.00398 1.94228 A28 1.92515 0.00003 -0.00353 0.00139 -0.00216 1.92299 A29 1.88077 -0.00001 0.00052 -0.00476 -0.00424 1.87652 A30 1.92453 -0.00008 0.00142 0.00185 0.00328 1.92782 A31 1.90497 0.00001 0.00066 0.00023 0.00090 1.90587 A32 1.88881 0.00001 0.00197 -0.00404 -0.00208 1.88672 A33 1.92504 0.00002 -0.00002 0.00248 0.00246 1.92750 A34 1.93272 -0.00001 -0.00028 -0.00008 -0.00036 1.93236 A35 1.93159 -0.00001 0.00005 -0.00220 -0.00215 1.92944 A36 1.89379 -0.00000 -0.00002 -0.00006 -0.00008 1.89371 A37 1.89075 0.00000 -0.00013 0.00035 0.00022 1.89097 A38 1.88876 0.00000 0.00041 -0.00050 -0.00009 1.88867 A39 1.98726 0.00002 0.00013 0.00035 0.00047 1.98773 A40 2.14125 -0.00007 0.00353 -0.00596 -0.00241 2.13884 A41 2.15468 0.00005 -0.00371 0.00562 0.00193 2.15661 A42 1.93205 0.00000 -0.00039 0.00099 0.00059 1.93263 A43 2.10189 -0.00001 -0.00007 -0.00043 -0.00049 2.10140 A44 2.24909 0.00001 0.00041 -0.00045 -0.00003 2.24907 A45 1.99147 -0.00002 0.00029 -0.00038 -0.00009 1.99138 A46 2.08835 -0.00001 -0.00078 0.00199 0.00121 2.08957 A47 2.20334 0.00003 0.00050 -0.00166 -0.00115 2.20219 A48 2.11571 0.00003 0.00025 -0.00028 -0.00003 2.11568 A49 2.09683 -0.00002 -0.00049 0.00096 0.00047 2.09730 A50 2.07065 -0.00001 0.00023 -0.00068 -0.00044 2.07021 A51 2.11132 -0.00000 -0.00013 0.00046 0.00033 2.11165 A52 2.09673 0.00002 0.00008 -0.00026 -0.00018 2.09655 A53 2.07508 -0.00002 0.00005 -0.00019 -0.00014 2.07494 A54 2.09227 0.00002 -0.00014 0.00038 0.00024 2.09251 A55 2.10041 -0.00000 -0.00004 0.00031 0.00027 2.10068 A56 2.09049 -0.00001 0.00018 -0.00069 -0.00050 2.08999 A57 2.09628 0.00002 -0.00017 0.00038 0.00021 2.09649 A58 2.09800 0.00001 -0.00014 0.00061 0.00047 2.09847 A59 2.08891 -0.00002 0.00031 -0.00099 -0.00068 2.08823 A60 2.09271 0.00001 -0.00018 0.00063 0.00046 2.09316 A61 2.09025 -0.00000 0.00005 -0.00068 -0.00063 2.08962 A62 2.10023 -0.00001 0.00013 0.00004 0.00017 2.10040 A63 2.11051 0.00001 -0.00010 0.00020 0.00010 2.11061 A64 2.08020 0.00002 -0.00026 -0.00033 -0.00059 2.07961 A65 2.09246 -0.00003 0.00037 0.00011 0.00048 2.09294 A66 2.10566 -0.00043 0.00020 0.00054 0.00075 2.10641 A67 2.13531 0.00048 0.00018 -0.00132 -0.00114 2.13417 A68 2.04191 -0.00005 -0.00029 0.00068 0.00039 2.04230 A69 2.09282 0.00002 0.00016 -0.00121 -0.00106 2.09176 A70 2.08940 -0.00000 -0.00014 0.00083 0.00070 2.09010 A71 2.10096 -0.00002 -0.00001 0.00036 0.00035 2.10130 A72 2.06975 -0.00004 0.00032 -0.00103 -0.00072 2.06903 A73 2.07505 -0.00004 0.00013 -0.00060 -0.00047 2.07458 A74 2.13839 0.00008 -0.00045 0.00164 0.00119 2.13958 A75 2.06230 -0.00004 0.00028 -0.00042 -0.00013 2.06217 A76 2.10044 0.00005 -0.00050 0.00079 0.00029 2.10073 A77 2.12044 -0.00001 0.00021 -0.00037 -0.00016 2.12028 A78 2.08028 0.00004 -0.00046 -0.00029 -0.00075 2.07953 A79 2.12035 -0.00004 0.00037 -0.00064 -0.00028 2.12008 A80 2.08255 -0.00000 0.00009 0.00093 0.00102 2.08357 A81 2.07835 0.00024 -0.00100 0.00044 -0.00055 2.07779 A82 2.05398 -0.00019 0.00017 0.00002 0.00020 2.05418 A83 2.15066 -0.00005 0.00076 -0.00040 0.00035 2.15101 A84 3.14132 -0.00002 0.00177 -0.00302 -0.00126 3.14006 A85 3.14323 -0.00008 -0.00436 0.02674 0.02238 3.16561 D1 0.00001 -0.00002 0.00207 -0.01097 -0.00890 -0.00889 D2 -3.14007 -0.00005 0.00924 -0.01658 -0.00737 3.13575 D3 0.00434 0.00002 -0.00199 0.01057 0.00858 0.01291 D4 -3.12002 0.00000 0.00032 0.00406 0.00439 -3.11563 D5 1.23914 -0.00007 0.00539 -0.02621 -0.02082 1.21832 D6 -0.86291 0.00004 0.00652 -0.02079 -0.01427 -0.87718 D7 -2.96010 0.00000 0.00921 -0.01918 -0.00998 -2.97008 D8 0.00795 -0.00002 -0.00221 0.01523 0.01303 0.02098 D9 3.06360 -0.00007 0.00009 -0.04012 -0.04022 3.02337 D10 -0.00991 0.00002 0.00196 -0.01376 -0.01181 -0.02172 D11 -3.13686 0.00010 0.00389 -0.02448 -0.02056 3.12576 D12 -3.05744 0.00004 -0.00132 0.04697 0.04554 -3.01190 D13 0.09879 0.00012 0.00061 0.03626 0.03680 0.13558 D14 -1.43860 0.00014 0.04925 0.08888 0.13809 -1.30051 D15 2.70480 0.00009 0.05200 0.08955 0.14154 2.84633 D16 0.66562 0.00010 0.05159 0.09376 0.14534 0.81096 D17 1.59927 0.00011 0.05254 0.02205 0.07458 1.67385 D18 -0.54052 0.00006 0.05529 0.02272 0.07803 -0.46249 D19 -2.57970 0.00007 0.05488 0.02692 0.08184 -2.49786 D20 -0.00381 0.00001 0.00187 -0.01259 -0.01076 -0.01456 D21 3.12928 -0.00001 0.00038 -0.00595 -0.00558 3.12370 D22 -0.00182 0.00000 -0.00076 0.00483 0.00410 0.00229 D23 -3.13472 0.00003 0.00076 -0.00195 -0.00119 -3.13591 D24 0.00692 -0.00001 -0.00075 0.00552 0.00476 0.01169 D25 3.13308 -0.00009 -0.00285 0.01688 0.01399 -3.13612 D26 -0.00437 0.00002 -0.00154 0.00811 0.00657 0.00219 D27 3.13569 0.00005 -0.00872 0.01376 0.00502 3.14070 D28 0.00790 -0.00001 -0.00004 0.00031 0.00026 0.00816 D29 -3.14094 -0.00002 0.00235 -0.00532 -0.00298 3.13926 D30 1.12906 0.00006 0.05939 0.06185 0.12125 1.25031 D31 -3.03929 0.00001 0.05810 0.05885 0.11695 -2.92235 D32 -0.91971 0.00016 0.05806 0.05504 0.11309 -0.80662 D33 -3.04170 0.00002 0.05296 0.06078 0.11375 -2.92795 D34 -0.92687 -0.00004 0.05166 0.05778 0.10944 -0.81742 D35 1.19272 0.00011 0.05162 0.05398 0.10559 1.29830 D36 -0.95726 0.00002 0.05165 0.05487 0.10653 -0.85073 D37 1.15758 -0.00004 0.05035 0.05186 0.10222 1.25980 D38 -3.00602 0.00011 0.05031 0.04806 0.09836 -2.90766 D39 -1.00230 0.00004 0.00949 0.00520 0.01469 -0.98760 D40 1.13682 -0.00001 0.00821 0.01189 0.02010 1.15692 D41 -3.08789 0.00001 0.00892 0.00500 0.01392 -3.07397 D42 -3.10959 0.00010 0.01013 0.00536 0.01550 -3.09409 D43 -0.97047 0.00005 0.00885 0.01206 0.02090 -0.94956 D44 1.08801 0.00007 0.00956 0.00516 0.01472 1.10273 D45 1.05721 -0.00007 0.00720 0.00613 0.01332 1.07053 D46 -3.08686 -0.00012 0.00592 0.01282 0.01873 -3.06813 D47 -1.02838 -0.00010 0.00662 0.00593 0.01255 -1.01583 D48 0.00465 -0.00004 0.00973 0.01709 0.02682 0.03147 D49 -3.11006 -0.00003 0.00500 0.02186 0.02686 -3.08320 D50 2.08390 -0.00006 0.01149 0.02427 0.03576 2.11966 D51 -1.03081 -0.00004 0.00676 0.02904 0.03581 -0.99500 D52 -2.09244 -0.00002 0.01202 0.01838 0.03040 -2.06204 D53 1.07603 -0.00000 0.00730 0.02315 0.03045 1.10648 D54 1.01901 0.00000 -0.00139 0.01930 0.01792 1.03693 D55 3.11559 0.00000 -0.00161 0.02079 0.01919 3.13477 D56 -1.07304 -0.00001 -0.00124 0.01867 0.01744 -1.05561 D57 -1.12047 -0.00001 0.00276 0.01289 0.01564 -1.10483 D58 0.97611 -0.00001 0.00255 0.01437 0.01691 0.99302 D59 3.07066 -0.00002 0.00292 0.01225 0.01516 3.08583 D60 3.09008 0.00002 -0.00091 0.01658 0.01567 3.10575 D61 -1.09653 0.00002 -0.00113 0.01807 0.01694 -1.07959 D62 0.99803 0.00001 -0.00076 0.01595 0.01519 1.01321 D63 2.25749 0.00005 -0.02930 0.02047 -0.00882 2.24867 D64 -0.88244 0.00002 -0.02147 0.01433 -0.00714 -0.88958 D65 -1.87852 0.00007 -0.03194 0.02892 -0.00302 -1.88154 D66 1.26474 0.00004 -0.02412 0.02277 -0.00134 1.26340 D67 0.20397 0.00004 -0.02909 0.02782 -0.00127 0.20269 D68 -2.93596 0.00001 -0.02126 0.02168 0.00041 -2.93555 D69 -0.00779 -0.00001 0.00160 -0.00854 -0.00694 -0.01473 D70 -3.14157 0.00001 -0.00097 -0.00249 -0.00347 3.13815 D71 3.11472 0.00000 -0.00097 -0.00134 -0.00231 3.11242 D72 -0.01906 0.00002 -0.00354 0.00471 0.00117 -0.01789 D73 3.01040 0.00001 0.00190 0.00220 0.00410 3.01451 D74 -0.13138 -0.00000 0.00410 -0.00364 0.00046 -0.13092 D75 -0.13940 -0.00001 0.00461 -0.00416 0.00045 -0.13895 D76 3.00201 -0.00002 0.00680 -0.01000 -0.00320 2.99881 D77 3.13733 -0.00002 0.00214 -0.00401 -0.00187 3.13546 D78 -0.01518 -0.00001 0.00195 -0.00307 -0.00112 -0.01631 D79 -0.00408 -0.00000 -0.00003 0.00175 0.00172 -0.00236 D80 3.12659 -0.00000 -0.00022 0.00269 0.00247 3.12906 D81 -3.13891 0.00002 -0.00268 0.00601 0.00332 -3.13558 D82 -0.00324 0.00001 -0.00146 0.00197 0.00051 -0.00273 D83 0.00251 0.00001 -0.00054 0.00031 -0.00023 0.00228 D84 3.13817 0.00000 0.00068 -0.00372 -0.00304 3.13513 D85 0.00284 -0.00000 0.00049 -0.00197 -0.00148 0.00136 D86 3.13923 0.00000 0.00015 -0.00039 -0.00024 3.13899 D87 -3.12797 -0.00001 0.00068 -0.00290 -0.00222 -3.13019 D88 0.00843 -0.00000 0.00034 -0.00132 -0.00098 0.00745 D89 3.14024 0.00000 -0.00023 -0.00066 -0.00089 3.13935 D90 0.00003 0.00001 -0.00040 0.00015 -0.00025 -0.00023 D91 0.00382 -0.00000 0.00012 -0.00224 -0.00212 0.00170 D92 -3.13640 0.00000 -0.00006 -0.00143 -0.00149 -3.13788 D93 3.14139 -0.00000 -0.00033 0.00269 0.00236 -3.13943 D94 0.00157 0.00000 -0.00061 0.00317 0.00256 0.00413 D95 -0.00158 -0.00000 -0.00016 0.00188 0.00172 0.00014 D96 -3.14140 0.00000 -0.00043 0.00236 0.00193 -3.13947 D97 0.00028 -0.00000 0.00063 -0.00211 -0.00148 -0.00119 D98 -3.13534 0.00000 -0.00060 0.00195 0.00136 -3.13399 D99 3.14010 -0.00001 0.00091 -0.00260 -0.00169 3.13841 D100 0.00447 -0.00000 -0.00032 0.00147 0.00115 0.00562 D101 -3.11978 0.00001 -0.00628 0.00449 -0.00179 -3.12157 D102 0.01804 0.00001 -0.00436 -0.00061 -0.00497 0.01307 D103 -0.00368 0.00000 -0.00179 -0.00006 -0.00186 -0.00553 D104 3.13415 0.00001 0.00013 -0.00517 -0.00504 3.12911 D105 -0.00059 0.00004 0.00973 -0.00685 0.00288 0.00229 D106 3.11932 -0.00002 0.00608 -0.00349 0.00259 3.12192 D107 -3.11623 0.00006 0.00516 -0.00225 0.00292 -3.11331 D108 0.00368 0.00000 0.00151 0.00112 0.00263 0.00631 D109 3.14154 0.00001 0.00090 -0.00132 -0.00042 3.14112 D110 0.00078 -0.00000 0.00048 -0.00081 -0.00034 0.00044 D111 0.00374 0.00000 -0.00103 0.00382 0.00278 0.00652 D112 -3.13702 -0.00001 -0.00146 0.00433 0.00286 -3.13416 D113 -3.13842 -0.00001 0.00080 0.00116 0.00196 -3.13646 D114 -0.00012 -0.00001 -0.00037 0.00113 0.00075 0.00063 D115 0.00233 -0.00000 0.00123 0.00065 0.00188 0.00421 D116 3.14063 -0.00000 0.00006 0.00062 0.00068 3.14131 D117 -0.00238 0.00001 -0.00152 0.00038 -0.00114 -0.00351 D118 3.13522 -0.00001 -0.00210 -0.00049 -0.00259 3.13263 D119 -3.14064 0.00000 -0.00033 0.00041 0.00008 -3.14056 D120 -0.00304 -0.00002 -0.00092 -0.00046 -0.00137 -0.00441 D121 3.11955 -0.00006 -0.00347 0.00204 -0.00143 3.11813 D122 -0.00064 -0.00001 0.00015 -0.00129 -0.00113 -0.00178 D123 -0.01813 -0.00004 -0.00289 0.00289 -0.00000 -0.01813 D124 -3.13833 0.00001 0.00073 -0.00044 0.00029 -3.13804 Item Value Threshold Converged? Maximum Force 0.000485 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.965206 0.000006 NO RMS Displacement 0.120862 0.000004 NO Predicted change in Energy=-6.390171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.858368 8.157621 6.741636 2 9 0 -1.777133 10.956097 3.018383 3 9 0 2.382241 9.340653 -0.073711 4 8 0 1.209593 8.324088 4.465845 5 7 0 1.073347 11.311519 4.942775 6 7 0 2.381913 11.084547 5.228476 7 7 0 2.135547 13.023869 4.061121 8 7 0 -0.448290 7.297094 6.534202 9 7 0 3.491563 3.888178 12.115834 10 6 0 2.963929 12.146269 4.685553 11 6 0 0.953588 12.456378 4.237939 12 6 0 0.056853 10.321459 5.224080 13 6 0 0.077678 9.130796 4.227291 14 6 0 -1.233336 8.294706 4.409546 15 6 0 -1.239621 7.068323 3.499781 16 6 0 -1.390074 7.884414 5.843353 17 6 0 -2.137436 7.418814 8.107332 18 6 0 -0.849034 7.028072 7.826140 19 6 0 2.760314 4.439694 11.389084 20 6 0 0.074731 6.368112 8.749955 21 6 0 -0.241199 6.214816 10.109307 22 6 0 0.632508 5.583731 10.976979 23 6 0 1.856233 5.087629 10.499755 24 6 0 2.183796 5.235996 9.143565 25 6 0 1.300935 5.869482 8.284696 26 6 0 0.185344 9.634760 2.798296 27 6 0 1.249419 9.244841 1.983772 28 6 0 1.343389 9.734133 0.689952 29 6 0 0.412784 10.610982 0.153722 30 6 0 -0.649833 11.012163 0.956779 31 6 0 -0.741134 10.522456 2.249229 32 1 0 4.033890 12.290551 4.748286 33 1 0 -0.001950 12.825476 3.889563 34 1 0 1.053707 7.881518 5.319525 35 1 0 -2.075889 8.941857 4.147018 36 1 0 -2.696055 7.302857 9.024875 37 1 0 -1.178104 6.601674 10.497875 38 1 0 0.379147 5.472998 12.025754 39 1 0 3.127921 4.851487 8.773126 40 1 0 1.551230 5.977780 7.234991 41 1 0 2.000393 8.566636 2.368857 42 1 0 0.521678 10.971264 -0.862549 43 1 0 -1.403488 11.702217 0.595072 44 1 0 -0.909919 10.827732 5.199717 45 1 0 0.219713 9.944905 6.236908 46 1 0 -0.384698 6.425355 3.720450 47 1 0 -2.154869 6.488233 3.639387 48 1 0 -1.182312 7.368774 2.450433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.781543 0.000000 3 F 8.678277 5.428728 0.000000 4 O 4.664252 4.235935 4.797507 0.000000 5 N 5.351762 3.457578 5.546408 3.028328 0.000000 6 N 6.190080 4.711547 5.581608 3.094523 1.358487 7 N 7.470255 4.546652 5.542903 4.807196 2.199482 8 N 2.567491 5.245485 7.473457 2.842780 4.578605 9 N 9.350495 12.668001 13.399443 9.132744 10.602194 10 C 7.350914 5.164653 5.555217 4.211298 2.082612 11 C 6.267281 3.345893 5.508095 4.146480 1.349754 12 C 3.934931 2.937920 5.868219 2.427596 1.446586 13 C 3.986146 2.869408 4.884021 1.410290 2.501765 14 C 2.845727 3.051893 5.853716 2.443755 3.834877 15 C 3.783719 3.954168 5.572361 2.916998 5.043487 16 C 1.742826 4.191122 7.166772 2.974745 4.315614 17 C 1.711931 6.208027 9.542034 5.028176 5.956232 18 C 2.547441 6.277363 8.842896 4.148396 5.509743 19 C 8.184824 11.537789 12.472289 8.088541 9.571976 20 C 3.979793 7.571652 9.592584 4.844311 6.318949 21 C 4.686713 8.667182 10.970285 6.196975 7.375464 22 C 6.062116 9.899896 11.802279 7.087838 8.331477 23 C 6.765780 10.178959 11.408904 6.877564 8.380319 24 C 6.303061 9.269648 10.091867 5.689152 7.469385 25 C 4.991635 7.942431 9.114890 4.540601 6.390305 26 C 5.195772 2.376064 3.627847 2.355349 2.863365 27 C 6.379124 3.627510 2.350681 2.647651 3.613566 28 C 7.534124 4.080740 1.348043 4.032802 4.543959 29 C 7.753710 3.622308 2.354617 4.945623 4.884887 30 C 6.818402 2.350352 3.612385 4.795493 4.352829 31 C 5.500622 1.361226 4.067945 3.681243 3.342178 32 H 8.279962 6.208166 5.889100 4.877423 3.124283 33 H 6.171086 2.721177 5.791018 4.697066 2.134850 34 H 4.171686 4.770948 5.742915 0.974135 3.450686 35 H 2.821230 2.328140 6.152115 3.358226 4.020723 36 H 2.443389 7.090030 10.617249 6.089480 6.851373 37 H 4.399272 8.675404 11.486361 6.712168 7.623045 38 H 6.753563 10.763208 12.859556 8.122228 9.205370 39 H 7.133942 9.718172 9.948626 5.855903 7.786197 40 H 4.943648 7.324030 8.088054 3.645552 5.825066 41 H 6.549507 4.516758 2.590569 2.254229 3.875416 42 H 8.784357 4.510697 2.596700 5.989370 5.841395 43 H 7.243002 2.562955 4.511762 5.763925 5.018952 44 H 3.647390 2.350905 6.392086 3.361418 2.057527 45 H 3.594957 3.920307 6.698176 2.596840 2.066665 46 H 4.271692 4.791596 5.527257 2.588931 5.243526 47 H 3.592453 4.526603 6.519874 3.920842 5.948469 48 H 4.673956 3.680389 4.792248 3.270431 5.181216 6 7 8 9 10 6 N 0.000000 7 N 2.276924 0.000000 8 N 4.905076 6.751910 0.000000 9 N 10.022711 12.254714 7.635297 0.000000 10 C 1.326937 1.358792 6.210897 11.121310 0.000000 11 C 2.214316 1.323003 5.818616 11.912874 2.082786 12 C 2.447085 3.602285 3.334422 10.033972 3.474339 13 C 3.182612 4.406638 2.993484 10.068205 4.199230 14 C 4.639384 5.816851 2.475013 10.056293 5.703311 15 C 5.677495 6.868434 3.144241 10.331204 6.697867 16 C 4.984657 6.482310 1.307354 8.896308 6.201713 17 C 6.492298 8.126921 2.311443 7.760096 7.751215 18 C 5.800161 7.683272 1.379156 6.863030 7.113221 19 C 9.069198 11.303867 6.483036 1.169213 10.216167 20 C 6.322077 8.398286 2.458885 5.399440 7.632426 21 C 7.376823 9.412368 3.741068 4.834552 8.652866 22 C 8.146452 10.268586 4.882827 3.513699 9.385333 23 C 8.001609 10.223401 5.090989 2.593202 9.211750 24 C 7.040790 9.299706 4.240846 3.515856 8.260409 25 C 6.140512 8.349874 2.856938 4.837565 7.424111 26 C 3.582259 4.109024 4.452322 11.435506 4.194038 27 C 3.898098 4.402460 5.232814 11.678173 4.319427 28 C 4.847716 4.776469 6.580618 13.013093 4.940584 29 C 5.463960 4.904865 7.241120 14.062968 5.422448 30 C 5.238713 4.630576 6.704476 13.871799 5.315000 31 C 4.352618 4.220819 5.371193 12.620589 4.722281 32 H 2.100965 2.147943 6.943633 11.188152 1.081466 33 H 3.241347 2.153529 6.144619 12.639282 3.145054 34 H 3.468691 5.403492 2.018164 8.251043 4.715821 35 H 5.062872 5.865696 3.324601 10.956195 5.996503 36 H 7.382384 8.984053 3.354987 7.713668 8.621124 37 H 7.780517 9.677637 4.089858 5.637964 9.037813 38 H 9.039001 11.114673 5.845436 3.493837 10.251448 39 H 7.209168 9.485547 4.876787 3.497699 8.363551 40 H 5.549343 7.749984 2.495952 5.652783 6.822435 41 H 3.829210 4.769586 4.995787 10.913987 4.371413 42 H 6.369764 5.573176 8.315786 15.080741 6.174679 43 H 6.014916 5.126893 7.455922 14.756310 6.000296 44 H 3.301961 3.923555 3.802546 10.740722 4.124271 45 H 2.644017 4.229005 2.746910 9.052663 3.844922 46 H 5.624620 7.071638 2.946383 9.588803 6.698775 47 H 6.650841 7.829435 3.456389 10.511547 7.701293 48 H 5.850486 6.751489 4.149831 11.286258 6.709064 11 12 13 14 15 11 C 0.000000 12 C 2.516840 0.000000 13 C 3.439016 1.552966 0.000000 14 C 4.704423 2.536884 1.565573 0.000000 15 C 5.863973 3.903453 2.553103 1.526999 0.000000 16 C 5.382653 2.901083 2.513845 1.499569 2.486155 17 C 7.064254 4.642564 4.784593 3.906175 4.707275 18 C 6.752121 4.293920 4.269890 3.664037 4.344141 19 C 10.893592 8.939302 8.971859 8.917640 9.227690 20 C 7.628738 5.297269 5.299709 4.925642 5.457301 21 C 8.652027 6.388959 6.572879 6.147972 6.738780 22 C 9.630733 7.474844 7.645116 7.345879 7.849673 23 C 9.712032 7.646142 7.671654 7.544629 7.906143 24 C 8.815469 6.763740 6.616264 6.591163 6.850511 25 C 7.738480 5.543934 5.347435 5.226952 5.548608 26 C 3.259494 2.524380 1.519078 2.530716 3.018146 27 C 3.934813 3.616755 2.533645 3.598779 3.637421 28 C 4.488961 4.749573 3.805102 4.748351 4.655494 29 C 4.514287 5.091074 4.347092 5.117312 5.145579 30 C 3.927178 4.380221 3.842533 4.432454 4.729544 31 C 3.250709 3.086572 2.553410 3.141991 3.707210 32 H 3.126694 4.463242 5.089903 6.620060 7.525978 33 H 1.081968 2.838044 3.710938 4.723830 5.901573 34 H 4.702041 2.637449 1.925176 2.495867 3.038438 35 H 4.640890 2.758977 2.163328 1.094358 2.151369 36 H 7.924230 5.580009 5.835389 4.942122 5.718642 37 H 8.832240 6.570756 6.877040 6.319585 7.013905 38 H 10.476050 8.359080 8.618956 8.280626 8.823700 39 H 9.117565 7.207480 6.948459 7.065206 7.197079 40 H 7.163220 5.014426 4.599905 4.594028 4.788520 41 H 4.440648 3.874151 2.732926 3.833453 3.744545 42 H 5.329830 6.138841 5.430555 6.167579 6.112696 43 H 4.403981 5.046465 4.690317 5.117646 5.471486 44 H 2.655215 1.091584 2.191016 2.673048 4.139038 45 H 3.292711 1.092766 2.172904 2.858979 4.230395 46 H 6.199358 4.199464 2.791072 2.165528 1.092243 47 H 6.755702 4.700700 3.508992 2.169265 1.092553 48 H 5.800083 4.236389 2.801699 2.167505 1.093017 16 17 18 19 20 16 C 0.000000 17 C 2.429185 0.000000 18 C 2.226543 1.375401 0.000000 19 C 7.736081 6.605528 5.694002 0.000000 20 C 3.590705 2.531920 1.463667 4.230385 0.000000 21 C 4.722906 3.008859 2.498740 3.714561 1.403977 22 C 5.978135 4.390329 3.769466 2.450757 2.426110 23 C 6.327922 5.206486 4.269895 1.424110 2.806277 24 C 5.538778 4.950910 3.761010 2.451290 2.425854 25 C 4.154713 3.775484 2.484949 3.716357 1.403094 26 C 3.849418 6.204159 5.757081 10.364402 6.790101 27 C 4.869706 7.232092 6.591725 10.669214 7.445582 28 C 6.119707 8.514363 7.940697 12.021239 8.826280 29 C 6.561734 8.941670 8.561275 13.031847 9.592259 30 C 5.848877 8.139750 7.943600 12.792945 9.100867 31 C 4.505343 6.774927 6.582120 11.523762 7.757812 32 H 7.073372 8.549987 7.810878 10.361377 8.170898 33 H 5.491654 7.182052 7.058618 11.584224 8.082501 34 H 2.499293 4.262553 3.260662 7.183189 3.875131 35 H 2.113309 4.243529 4.324776 9.803359 5.695292 36 H 3.487963 1.080457 2.219000 6.599936 2.937105 37 H 4.832695 2.702356 2.725485 4.580344 2.163186 38 H 6.867835 5.047120 4.643645 2.672643 3.409510 39 H 6.180169 5.895627 4.631465 2.673564 3.409201 40 H 3.771363 4.055097 2.685858 4.591740 2.151167 41 H 4.902327 7.167232 6.345735 9.948549 7.018553 42 H 7.625782 10.007475 9.639551 14.063265 10.667193 43 H 6.490011 8.678726 8.628059 13.659875 9.855958 44 H 3.050890 4.645616 4.619440 9.622157 5.784629 45 H 2.644224 3.928839 3.489383 7.956564 4.373771 46 H 2.765203 4.827400 4.175592 8.523022 5.050769 47 H 2.718768 4.563860 4.418771 9.402837 5.577046 48 H 3.438161 5.737184 5.396793 10.199181 6.501188 21 22 23 24 25 21 C 0.000000 22 C 1.383649 0.000000 23 C 2.412927 1.404052 0.000000 24 C 2.787713 2.426689 1.403054 0.000000 25 C 2.413843 2.788698 2.413739 1.385065 0.000000 26 C 8.082626 9.137924 9.098393 7.975298 6.747032 27 C 8.799279 9.729444 9.495926 8.258725 7.148240 28 C 10.179428 11.115490 10.866703 9.612653 8.521588 29 C 10.902644 11.935846 11.816572 10.622817 9.454277 30 C 10.341677 11.468072 11.508643 10.412350 9.162479 31 C 8.977000 10.121834 10.215422 9.166993 7.889682 32 H 9.161413 9.764602 9.471202 8.515167 7.823385 33 H 9.079828 10.152678 10.345132 9.485896 8.330699 34 H 5.234185 6.120786 5.940088 4.785308 3.591886 35 H 6.808210 8.078415 8.406778 7.539483 6.161396 36 H 2.895885 4.224386 5.273124 5.300844 4.310263 37 H 1.085558 2.131681 3.391097 3.873190 3.402926 38 H 2.146600 1.084612 2.158463 3.408803 3.873294 39 H 3.872339 3.408847 2.157360 1.084640 2.147732 40 H 3.395685 3.873216 3.397658 2.143138 1.084553 41 H 8.394662 9.212415 8.845099 7.551389 6.539191 42 H 11.982797 13.008160 12.864687 11.652393 10.502738 43 H 11.044599 12.221503 12.348332 11.302980 10.023224 44 H 6.769805 7.953325 8.287990 7.509495 6.244134 45 H 5.396432 6.454340 6.666573 5.871976 4.687382 46 H 6.393936 7.375653 7.264315 6.117346 4.897213 47 H 6.752537 7.901130 8.069404 7.119557 5.822742 48 H 7.802286 8.898423 8.901009 7.789573 6.515598 26 27 28 29 30 26 C 0.000000 27 C 1.395615 0.000000 28 C 2.407500 1.386437 0.000000 29 C 2.828163 2.432156 1.386518 0.000000 30 C 2.446618 2.790215 2.382748 1.391043 0.000000 31 C 1.395650 2.380140 2.719932 2.393848 1.385126 32 H 5.066261 4.967109 5.499468 6.086328 6.160119 33 H 3.377367 4.244869 4.647994 4.362625 3.508429 34 H 3.191318 3.608906 4.994901 5.877608 5.633519 35 H 2.722561 3.978581 4.926507 4.992583 4.061703 36 H 7.246414 8.301518 9.575967 9.965236 9.112637 37 H 8.387021 9.239543 10.600263 11.207452 10.524448 38 H 10.124417 10.762229 12.148557 12.936195 12.420280 39 H 8.199820 8.302147 9.610540 10.716243 10.645216 40 H 5.909604 6.191937 7.549233 8.538559 8.342999 41 H 2.149351 1.082689 2.147889 3.406857 3.872759 42 H 3.911668 3.407593 2.148480 1.083729 2.164270 43 H 3.413643 3.873642 3.380487 2.164354 1.083976 44 H 2.896482 4.184565 5.158617 5.220975 4.254901 45 H 3.452742 4.431653 5.663549 6.122588 5.456639 46 H 3.387565 3.692680 4.808140 5.556707 5.361621 47 H 4.010568 4.682853 5.610065 5.978273 5.470599 48 H 2.669491 3.106560 3.882445 4.281486 3.973515 31 32 33 34 35 31 C 0.000000 32 H 5.672064 0.000000 33 H 2.922497 4.160717 0.000000 34 H 4.429755 5.352324 5.253753 0.000000 35 H 2.807396 6.993188 4.410216 3.506203 0.000000 36 H 7.752220 9.405236 8.008055 5.303319 5.183089 37 H 9.143503 9.622161 9.153624 5.782240 6.827580 38 H 11.060403 10.620627 10.972774 7.157479 8.951796 39 H 9.470517 8.506455 9.860516 5.040913 8.075371 40 H 7.125085 7.224845 7.777866 2.746044 5.610465 41 H 3.369794 4.864600 4.945669 3.173648 4.463040 42 H 3.388109 6.749639 5.127851 6.931640 5.996800 43 H 2.137003 6.867344 3.752291 6.554083 4.548410 44 H 2.971037 5.175412 2.555757 3.542649 2.454421 45 H 4.142268 4.718686 3.722479 2.407219 3.262443 46 H 4.367811 7.414910 6.413785 2.597395 3.061840 47 H 4.495124 8.555541 6.697633 3.880601 2.506830 48 H 3.190741 7.530789 5.765409 3.673469 2.480216 36 37 38 39 40 36 H 0.000000 37 H 2.228354 0.000000 38 H 4.670175 2.456289 0.000000 39 H 6.323867 4.957799 4.303675 0.000000 40 H 4.795722 4.299410 4.957821 2.473933 0.000000 41 H 8.243563 8.946779 10.269113 7.489212 5.530206 42 H 11.025977 12.289907 14.012837 11.708561 9.568961 43 H 9.596180 11.141447 13.139309 11.590803 9.251382 44 H 5.499714 6.782475 8.770955 8.049155 5.807033 45 H 4.822332 5.593472 7.316701 6.390068 4.301998 46 H 5.852291 6.825986 8.394553 6.351778 4.037343 47 H 5.473571 6.928622 8.819473 7.545997 5.188843 48 H 6.746781 8.083921 9.885287 8.055512 5.683231 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.956268 2.522938 0.000000 44 H 4.647175 6.230661 4.712864 0.000000 45 H 4.475742 7.179616 6.128070 1.769525 0.000000 46 H 3.478584 6.518488 6.217008 4.673864 4.368651 47 H 4.816659 6.894120 6.084246 4.776586 4.932985 48 H 3.401637 5.182409 4.719111 4.426866 4.789522 46 47 48 46 H 0.000000 47 H 1.773141 0.000000 48 H 1.771770 1.770545 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): 0.2445844 0.0690839 0.0644318 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 3124.9668329206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.019710 -0.002583 0.007310 Rot= 0.999999 0.000444 0.000401 0.000913 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 939 673. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2369 2198. Error on total polarization charges = 0.00936 SCF Done: E(RM06L) = -1795.28763975 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210332 -0.000730378 -0.000348422 2 9 0.000287315 -0.000123787 -0.000016052 3 9 -0.000156311 0.000046520 0.000088828 4 8 -0.000379580 0.000103792 0.000274379 5 7 -0.000158130 -0.001099246 -0.001633593 6 7 0.000445275 0.000941105 0.001317012 7 7 -0.000390036 0.000138963 0.000163447 8 7 -0.000085832 -0.000147299 -0.000251474 9 7 0.000409890 0.000776432 0.000150583 10 6 0.000429412 -0.000748915 -0.000309379 11 6 -0.000534661 0.000077141 -0.000413520 12 6 0.000273839 0.000100762 0.000145966 13 6 -0.000449320 -0.000162175 0.000229102 14 6 0.000563610 0.001036945 0.000320740 15 6 -0.000234444 -0.000055456 -0.000080259 16 6 0.000015863 0.000126681 0.000465219 17 6 0.000114082 0.000441402 0.000402233 18 6 -0.000130719 -0.000151939 -0.000186291 19 6 -0.000904877 -0.001452752 -0.000440146 20 6 -0.000265699 -0.000130996 -0.000065463 21 6 -0.000103670 -0.000027743 0.000373708 22 6 -0.000350421 0.000194575 0.000071045 23 6 0.000618706 0.000588993 0.000063596 24 6 0.000094732 0.000181809 -0.000145210 25 6 0.000289118 -0.000340365 -0.000139269 26 6 0.000057363 0.000428405 0.000243878 27 6 0.000076092 0.000163493 0.000256822 28 6 0.000251659 -0.000096992 -0.000358461 29 6 -0.000132745 0.000068571 0.000044552 30 6 0.000124413 -0.000076172 0.000041552 31 6 -0.000098221 -0.000449828 -0.000218753 32 1 0.000022721 -0.000068597 0.000104112 33 1 -0.000004849 0.000169992 0.000553801 34 1 0.000075402 -0.000036450 -0.000411071 35 1 -0.000194341 0.000071043 -0.000249740 36 1 0.000082222 0.000126538 0.000066379 37 1 0.000109622 0.000006673 0.000053494 38 1 -0.000067281 0.000073514 0.000057084 39 1 0.000129951 0.000023562 -0.000102536 40 1 0.000102812 0.000030035 0.000018431 41 1 -0.000105544 -0.000040201 0.000014474 42 1 0.000007221 0.000014247 0.000009580 43 1 -0.000011135 -0.000011548 0.000025847 44 1 -0.000001798 0.000331543 -0.000085847 45 1 0.000053363 -0.000293930 -0.000147499 46 1 0.000166905 0.000000349 0.000061606 47 1 0.000175668 0.000086011 0.000046615 48 1 -0.000007313 -0.000104330 -0.000061100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633593 RMS 0.000365649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584622 RMS 0.000217315 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 10 11 12 13 14 DE= -8.59D-06 DEPred=-6.39D-05 R= 1.34D-01 Trust test= 1.34D-01 RLast= 4.55D-01 DXMaxT set to 3.57D-01 ITU= 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00326 0.00427 0.00620 0.00805 Eigenvalues --- 0.00863 0.01233 0.01308 0.01431 0.01578 Eigenvalues --- 0.01657 0.01802 0.01868 0.02023 0.02042 Eigenvalues --- 0.02071 0.02125 0.02132 0.02145 0.02169 Eigenvalues --- 0.02175 0.02184 0.02195 0.02209 0.02216 Eigenvalues --- 0.02230 0.02235 0.02246 0.02253 0.02256 Eigenvalues --- 0.02306 0.02387 0.02447 0.02489 0.02686 Eigenvalues --- 0.02760 0.03201 0.04415 0.04596 0.04902 Eigenvalues --- 0.05420 0.05590 0.05613 0.05839 0.06161 Eigenvalues --- 0.07032 0.07603 0.07965 0.09641 0.12599 Eigenvalues --- 0.15054 0.15677 0.15963 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16007 0.16023 0.16056 0.16163 0.17407 Eigenvalues --- 0.18739 0.19534 0.20450 0.22039 0.22386 Eigenvalues --- 0.22551 0.22663 0.23260 0.23450 0.23639 Eigenvalues --- 0.23893 0.24497 0.24898 0.24921 0.24987 Eigenvalues --- 0.24993 0.25054 0.25643 0.25931 0.26374 Eigenvalues --- 0.28669 0.29171 0.29541 0.29978 0.30885 Eigenvalues --- 0.32547 0.33061 0.33935 0.34415 0.34466 Eigenvalues --- 0.34519 0.34642 0.34766 0.35125 0.35340 Eigenvalues --- 0.35392 0.35440 0.35468 0.35510 0.35563 Eigenvalues --- 0.35687 0.35781 0.35937 0.36345 0.36700 Eigenvalues --- 0.38343 0.39579 0.41431 0.41768 0.42277 Eigenvalues --- 0.42993 0.44134 0.44510 0.45096 0.45284 Eigenvalues --- 0.46652 0.46691 0.46943 0.47137 0.47417 Eigenvalues --- 0.47785 0.48189 0.48887 0.48958 0.51416 Eigenvalues --- 0.52973 0.53466 0.54320 0.57734 0.61334 Eigenvalues --- 0.63080 0.64781 1.22143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.30939013D-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 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40725 0.15181 0.44095 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03407187 RMS(Int)= 0.00043139 Iteration 2 RMS(Cart)= 0.00072106 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29346 -0.00002 -0.00052 0.00000 -0.00052 3.29295 R2 3.23508 0.00028 0.00098 0.00000 0.00098 3.23606 R3 2.57234 -0.00027 -0.00035 0.00000 -0.00035 2.57199 R4 2.54743 -0.00018 -0.00141 0.00000 -0.00141 2.54602 R5 2.66506 -0.00031 -0.00136 0.00000 -0.00136 2.66370 R6 1.84085 -0.00036 -0.00062 0.00000 -0.00062 1.84023 R7 2.56717 0.00051 -0.00020 0.00000 -0.00021 2.56696 R8 2.55067 -0.00008 -0.00009 0.00000 -0.00011 2.55055 R9 2.73365 -0.00050 -0.00138 0.00000 -0.00138 2.73227 R10 2.50755 -0.00034 -0.00043 0.00000 -0.00042 2.50713 R11 2.56774 0.00054 0.00109 0.00000 0.00111 2.56885 R12 2.50011 0.00002 -0.00035 0.00000 -0.00034 2.49977 R13 2.47054 -0.00033 0.00023 0.00000 0.00023 2.47077 R14 2.60623 -0.00019 -0.00047 0.00000 -0.00047 2.60576 R15 2.20949 -0.00002 0.00013 0.00000 0.00013 2.20962 R16 2.04368 0.00002 -0.00013 0.00000 -0.00013 2.04355 R17 2.04462 -0.00012 -0.00028 0.00000 -0.00028 2.04434 R18 2.93468 -0.00054 -0.00203 0.00000 -0.00203 2.93265 R19 2.06279 0.00016 0.00019 0.00000 0.00019 2.06299 R20 2.06503 -0.00003 -0.00026 0.00000 -0.00026 2.06477 R21 2.95850 -0.00058 0.00019 0.00000 0.00019 2.95869 R22 2.87064 -0.00013 0.00070 0.00000 0.00070 2.87134 R23 2.88561 0.00008 0.00086 0.00000 0.00086 2.88647 R24 2.83377 0.00017 0.00068 0.00000 0.00068 2.83445 R25 2.06804 0.00025 0.00004 0.00000 0.00004 2.06808 R26 2.06404 0.00014 0.00027 0.00000 0.00027 2.06431 R27 2.06463 -0.00019 -0.00061 0.00000 -0.00061 2.06402 R28 2.06550 0.00003 -0.00001 0.00000 -0.00001 2.06549 R29 2.59913 0.00009 -0.00003 0.00000 -0.00003 2.59910 R30 2.04177 -0.00000 -0.00002 0.00000 -0.00002 2.04175 R31 2.76593 -0.00000 0.00025 0.00000 0.00025 2.76618 R32 2.69118 -0.00018 -0.00071 0.00000 -0.00071 2.69046 R33 2.65313 0.00026 0.00048 0.00000 0.00048 2.65361 R34 2.65146 0.00045 0.00110 0.00000 0.00110 2.65256 R35 2.61472 -0.00021 -0.00036 0.00000 -0.00036 2.61436 R36 2.05141 -0.00007 -0.00025 0.00000 -0.00025 2.05116 R37 2.65327 0.00046 0.00094 0.00000 0.00094 2.65422 R38 2.04962 0.00006 0.00007 0.00000 0.00007 2.04969 R39 2.65139 0.00012 0.00033 0.00000 0.00033 2.65172 R40 2.61739 -0.00024 -0.00038 0.00000 -0.00038 2.61702 R41 2.04967 0.00014 0.00029 0.00000 0.00029 2.04996 R42 2.04951 0.00001 -0.00005 0.00000 -0.00005 2.04946 R43 2.63733 -0.00002 0.00028 0.00000 0.00028 2.63761 R44 2.63740 -0.00048 -0.00103 0.00000 -0.00103 2.63637 R45 2.61999 0.00022 0.00044 0.00000 0.00044 2.62042 R46 2.04599 -0.00004 -0.00011 0.00000 -0.00011 2.04588 R47 2.62014 0.00003 0.00067 0.00000 0.00067 2.62081 R48 2.62869 -0.00009 -0.00061 0.00000 -0.00061 2.62808 R49 2.04795 -0.00000 0.00012 0.00000 0.00012 2.04807 R50 2.61751 -0.00009 0.00009 0.00000 0.00009 2.61760 R51 2.04842 -0.00001 -0.00007 0.00000 -0.00007 2.04835 A1 1.55953 -0.00001 0.00027 0.00000 0.00027 1.55981 A2 1.85425 0.00021 0.00236 0.00000 0.00236 1.85661 A3 1.91453 0.00020 0.00072 0.00000 0.00078 1.91531 A4 2.11954 0.00026 0.00249 0.00000 0.00262 2.12216 A5 2.23918 -0.00040 0.00035 0.00000 0.00048 2.23966 A6 1.77498 -0.00003 -0.00010 0.00000 -0.00013 1.77485 A7 1.77848 0.00024 0.00025 0.00000 0.00026 1.77874 A8 1.95339 0.00013 0.00024 0.00000 0.00024 1.95363 A9 2.02351 -0.00015 -0.00027 0.00000 -0.00026 2.02325 A10 2.11410 -0.00004 -0.00046 0.00000 -0.00046 2.11364 A11 2.14558 0.00019 0.00070 0.00000 0.00070 2.14627 A12 1.93302 -0.00026 -0.00046 0.00000 -0.00049 1.93253 A13 2.13631 0.00003 -0.00173 0.00000 -0.00171 2.13460 A14 2.21384 0.00023 0.00212 0.00000 0.00214 2.21598 A15 1.97197 -0.00004 -0.00345 0.00000 -0.00345 1.96852 A16 1.87609 -0.00018 0.00110 0.00000 0.00110 1.87719 A17 1.88741 0.00018 -0.00072 0.00000 -0.00072 1.88669 A18 1.93173 0.00015 0.00120 0.00000 0.00120 1.93293 A19 1.90574 -0.00020 0.00025 0.00000 0.00026 1.90600 A20 1.88862 0.00010 0.00178 0.00000 0.00177 1.89039 A21 1.91852 0.00007 -0.00162 0.00000 -0.00162 1.91690 A22 1.92510 -0.00010 0.00040 0.00000 0.00040 1.92550 A23 1.86712 -0.00020 -0.00138 0.00000 -0.00138 1.86574 A24 1.90023 -0.00006 0.00314 0.00000 0.00314 1.90336 A25 1.92878 0.00008 -0.00161 0.00000 -0.00161 1.92718 A26 1.92414 0.00021 0.00095 0.00000 0.00095 1.92509 A27 1.94228 -0.00010 -0.00305 0.00000 -0.00305 1.93923 A28 1.92299 -0.00011 -0.00158 0.00000 -0.00158 1.92141 A29 1.87652 0.00019 0.00301 0.00000 0.00301 1.87953 A30 1.92782 -0.00013 -0.00041 0.00000 -0.00040 1.92742 A31 1.90587 -0.00003 -0.00018 0.00000 -0.00018 1.90569 A32 1.88672 0.00021 0.00245 0.00000 0.00245 1.88918 A33 1.92750 -0.00017 -0.00123 0.00000 -0.00123 1.92627 A34 1.93236 -0.00005 -0.00009 0.00000 -0.00009 1.93228 A35 1.92944 0.00021 0.00113 0.00000 0.00113 1.93057 A36 1.89371 0.00007 0.00007 0.00000 0.00007 1.89378 A37 1.89097 -0.00003 -0.00013 0.00000 -0.00013 1.89085 A38 1.88867 -0.00003 0.00025 0.00000 0.00025 1.88892 A39 1.98773 0.00002 -0.00021 0.00000 -0.00020 1.98753 A40 2.13884 0.00076 0.00344 0.00000 0.00344 2.14228 A41 2.15661 -0.00078 -0.00326 0.00000 -0.00326 2.15335 A42 1.93263 -0.00019 -0.00059 0.00000 -0.00059 1.93205 A43 2.10140 0.00013 0.00029 0.00000 0.00029 2.10169 A44 2.24907 0.00005 0.00023 0.00000 0.00023 2.24930 A45 1.99138 0.00005 0.00034 0.00000 0.00035 1.99172 A46 2.08957 -0.00044 -0.00125 0.00000 -0.00125 2.08831 A47 2.20219 0.00039 0.00094 0.00000 0.00094 2.20313 A48 2.11568 0.00019 0.00013 0.00000 0.00013 2.11581 A49 2.09730 -0.00030 -0.00061 0.00000 -0.00061 2.09669 A50 2.07021 0.00011 0.00049 0.00000 0.00049 2.07069 A51 2.11165 -0.00013 -0.00031 0.00000 -0.00031 2.11134 A52 2.09655 0.00014 0.00015 0.00000 0.00015 2.09670 A53 2.07494 -0.00001 0.00015 0.00000 0.00015 2.07509 A54 2.09251 -0.00003 -0.00035 0.00000 -0.00035 2.09216 A55 2.10068 -0.00007 -0.00023 0.00000 -0.00023 2.10044 A56 2.08999 0.00011 0.00058 0.00000 0.00058 2.09057 A57 2.09649 -0.00005 -0.00034 0.00000 -0.00034 2.09614 A58 2.09847 -0.00013 -0.00048 0.00000 -0.00048 2.09798 A59 2.08823 0.00018 0.00083 0.00000 0.00083 2.08906 A60 2.09316 -0.00013 -0.00055 0.00000 -0.00055 2.09261 A61 2.08962 0.00014 0.00054 0.00000 0.00054 2.09016 A62 2.10040 -0.00001 0.00001 0.00000 0.00001 2.10041 A63 2.11061 0.00002 -0.00011 0.00000 -0.00011 2.11050 A64 2.07961 0.00007 0.00016 0.00000 0.00016 2.07977 A65 2.09294 -0.00009 -0.00004 0.00000 -0.00004 2.09290 A66 2.10641 -0.00016 -0.00009 0.00000 -0.00009 2.10632 A67 2.13417 0.00020 0.00064 0.00000 0.00064 2.13482 A68 2.04230 -0.00005 -0.00048 0.00000 -0.00048 2.04182 A69 2.09176 0.00006 0.00075 0.00000 0.00075 2.09251 A70 2.09010 -0.00009 -0.00044 0.00000 -0.00044 2.08965 A71 2.10130 0.00004 -0.00029 0.00000 -0.00029 2.10101 A72 2.06903 0.00009 0.00061 0.00000 0.00061 2.06964 A73 2.07458 0.00006 0.00044 0.00000 0.00044 2.07502 A74 2.13958 -0.00014 -0.00105 0.00000 -0.00105 2.13852 A75 2.06217 -0.00005 0.00032 0.00000 0.00032 2.06249 A76 2.10073 0.00003 -0.00054 0.00000 -0.00054 2.10019 A77 2.12028 0.00002 0.00022 0.00000 0.00022 2.12050 A78 2.07953 0.00005 0.00005 0.00000 0.00005 2.07957 A79 2.12008 0.00000 0.00041 0.00000 0.00041 2.12048 A80 2.08357 -0.00005 -0.00045 0.00000 -0.00045 2.08312 A81 2.07779 -0.00026 -0.00053 0.00000 -0.00053 2.07726 A82 2.05418 0.00013 0.00007 0.00000 0.00007 2.05425 A83 2.15101 0.00014 0.00042 0.00000 0.00042 2.15144 A84 3.14006 0.00010 0.00194 0.00000 0.00194 3.14200 A85 3.16561 -0.00158 -0.01607 0.00000 -0.01607 3.14954 D1 -0.00889 0.00042 0.00648 0.00000 0.00648 -0.00241 D2 3.13575 0.00036 0.01073 0.00000 0.01072 -3.13671 D3 0.01291 -0.00040 -0.00625 0.00000 -0.00625 0.00667 D4 -3.11563 -0.00020 -0.00214 0.00000 -0.00214 -3.11777 D5 1.21832 0.00008 0.01225 0.00000 0.01225 1.23057 D6 -0.87718 0.00017 0.00914 0.00000 0.00914 -0.86805 D7 -2.97008 0.00009 0.00860 0.00000 0.00860 -2.96149 D8 0.02098 -0.00043 -0.00881 0.00000 -0.00881 0.01217 D9 3.02337 -0.00007 0.02158 0.00000 0.02157 3.04494 D10 -0.02172 0.00029 0.00791 0.00000 0.00791 -0.01382 D11 3.12576 0.00056 0.01430 0.00000 0.01431 3.14007 D12 -3.01190 -0.00016 -0.02530 0.00000 -0.02531 -3.03721 D13 0.13558 0.00010 -0.01890 0.00000 -0.01890 0.11668 D14 -1.30051 -0.00027 -0.04397 0.00000 -0.04396 -1.34447 D15 2.84633 -0.00031 -0.04403 0.00000 -0.04403 2.80230 D16 0.81096 -0.00043 -0.04631 0.00000 -0.04631 0.76465 D17 1.67385 0.00022 -0.00740 0.00000 -0.00740 1.66645 D18 -0.46249 0.00018 -0.00747 0.00000 -0.00747 -0.46996 D19 -2.49786 0.00006 -0.00975 0.00000 -0.00976 -2.50762 D20 -0.01456 0.00046 0.00736 0.00000 0.00736 -0.00721 D21 3.12370 0.00004 0.00336 0.00000 0.00336 3.12706 D22 0.00229 -0.00029 -0.00291 0.00000 -0.00290 -0.00062 D23 -3.13591 0.00013 0.00118 0.00000 0.00118 -3.13473 D24 0.01169 -0.00001 -0.00310 0.00000 -0.00311 0.00858 D25 -3.13612 -0.00029 -0.00990 0.00000 -0.00990 3.13717 D26 0.00219 -0.00032 -0.00479 0.00000 -0.00479 -0.00260 D27 3.14070 -0.00025 -0.00904 0.00000 -0.00905 3.13165 D28 0.00816 -0.00000 -0.00018 0.00000 -0.00018 0.00798 D29 3.13926 0.00012 0.00353 0.00000 0.00353 -3.14039 D30 1.25031 0.00002 -0.02842 0.00000 -0.02842 1.22188 D31 -2.92235 -0.00009 -0.02696 0.00000 -0.02696 -2.94931 D32 -0.80662 0.00018 -0.02477 0.00000 -0.02477 -0.83139 D33 -2.92795 -0.00013 -0.02853 0.00000 -0.02853 -2.95648 D34 -0.81742 -0.00025 -0.02706 0.00000 -0.02706 -0.84449 D35 1.29830 0.00003 -0.02487 0.00000 -0.02487 1.27343 D36 -0.85073 -0.00004 -0.02545 0.00000 -0.02545 -0.87618 D37 1.25980 -0.00015 -0.02399 0.00000 -0.02399 1.23581 D38 -2.90766 0.00012 -0.02180 0.00000 -0.02179 -2.92946 D39 -0.98760 0.00012 -0.00204 0.00000 -0.00204 -0.98964 D40 1.15692 -0.00019 -0.00573 0.00000 -0.00574 1.15119 D41 -3.07397 0.00011 -0.00191 0.00000 -0.00192 -3.07588 D42 -3.09409 0.00013 -0.00228 0.00000 -0.00228 -3.09637 D43 -0.94956 -0.00019 -0.00598 0.00000 -0.00598 -0.95554 D44 1.10273 0.00011 -0.00216 0.00000 -0.00216 1.10057 D45 1.07053 -0.00006 -0.00291 0.00000 -0.00290 1.06763 D46 -3.06813 -0.00037 -0.00660 0.00000 -0.00660 -3.07473 D47 -1.01583 -0.00007 -0.00278 0.00000 -0.00278 -1.01862 D48 0.03147 -0.00013 -0.00887 0.00000 -0.00887 0.02260 D49 -3.08320 -0.00023 -0.01225 0.00000 -0.01225 -3.09545 D50 2.11966 -0.00012 -0.01255 0.00000 -0.01255 2.10711 D51 -0.99500 -0.00022 -0.01594 0.00000 -0.01594 -1.01094 D52 -2.06204 -0.00001 -0.00906 0.00000 -0.00906 -2.07110 D53 1.10648 -0.00011 -0.01244 0.00000 -0.01244 1.09404 D54 1.03693 -0.00016 -0.01032 0.00000 -0.01032 1.02660 D55 3.13477 -0.00022 -0.01109 0.00000 -0.01109 3.12369 D56 -1.05561 -0.00015 -0.01009 0.00000 -0.01009 -1.06570 D57 -1.10483 0.00015 -0.00592 0.00000 -0.00592 -1.11075 D58 0.99302 0.00009 -0.00669 0.00000 -0.00669 0.98633 D59 3.08583 0.00015 -0.00569 0.00000 -0.00569 3.08013 D60 3.10575 -0.00001 -0.00857 0.00000 -0.00857 3.09717 D61 -1.07959 -0.00007 -0.00934 0.00000 -0.00934 -1.08893 D62 1.01321 -0.00000 -0.00835 0.00000 -0.00835 1.00487 D63 2.24867 0.00032 -0.01256 0.00000 -0.01256 2.23610 D64 -0.88958 0.00024 -0.00793 0.00000 -0.00793 -0.89751 D65 -1.88154 0.00002 -0.01778 0.00000 -0.01778 -1.89932 D66 1.26340 -0.00006 -0.01315 0.00000 -0.01315 1.25025 D67 0.20269 0.00003 -0.01673 0.00000 -0.01673 0.18596 D68 -2.93555 -0.00005 -0.01210 0.00000 -0.01210 -2.94765 D69 -0.01473 0.00032 0.00505 0.00000 0.00505 -0.00968 D70 3.13815 0.00020 0.00106 0.00000 0.00106 3.13921 D71 3.11242 0.00010 0.00050 0.00000 0.00050 3.11291 D72 -0.01789 -0.00003 -0.00349 0.00000 -0.00349 -0.02138 D73 3.01451 -0.00013 -0.00156 0.00000 -0.00156 3.01294 D74 -0.13092 -0.00003 0.00224 0.00000 0.00224 -0.12868 D75 -0.13895 0.00000 0.00263 0.00000 0.00263 -0.13632 D76 2.99881 0.00010 0.00644 0.00000 0.00644 3.00525 D77 3.13546 0.00006 0.00286 0.00000 0.00286 3.13831 D78 -0.01631 0.00003 0.00237 0.00000 0.00237 -0.01394 D79 -0.00236 -0.00004 -0.00089 0.00000 -0.00089 -0.00325 D80 3.12906 -0.00007 -0.00138 0.00000 -0.00138 3.12768 D81 -3.13558 -0.00010 -0.00411 0.00000 -0.00411 -3.13969 D82 -0.00273 -0.00002 -0.00158 0.00000 -0.00159 -0.00431 D83 0.00228 -0.00000 -0.00040 0.00000 -0.00040 0.00188 D84 3.13513 0.00008 0.00212 0.00000 0.00212 3.13726 D85 0.00136 0.00002 0.00122 0.00000 0.00122 0.00258 D86 3.13899 0.00001 0.00021 0.00000 0.00021 3.13920 D87 -3.13019 0.00005 0.00170 0.00000 0.00170 -3.12848 D88 0.00745 0.00004 0.00069 0.00000 0.00069 0.00814 D89 3.13935 0.00006 0.00019 0.00000 0.00019 3.13954 D90 -0.00023 0.00004 -0.00027 0.00000 -0.00027 -0.00049 D91 0.00170 0.00008 0.00119 0.00000 0.00119 0.00289 D92 -3.13788 0.00005 0.00074 0.00000 0.00074 -3.13714 D93 -3.13943 -0.00010 -0.00146 0.00000 -0.00146 -3.14089 D94 0.00413 -0.00007 -0.00179 0.00000 -0.00179 0.00234 D95 0.00014 -0.00008 -0.00100 0.00000 -0.00100 -0.00086 D96 -3.13947 -0.00005 -0.00134 0.00000 -0.00134 -3.14081 D97 -0.00119 0.00006 0.00134 0.00000 0.00134 0.00015 D98 -3.13399 -0.00002 -0.00120 0.00000 -0.00120 -3.13519 D99 3.13841 0.00003 0.00168 0.00000 0.00168 3.14009 D100 0.00562 -0.00005 -0.00087 0.00000 -0.00087 0.00475 D101 -3.12157 -0.00008 -0.00324 0.00000 -0.00324 -3.12481 D102 0.01307 -0.00002 -0.00007 0.00000 -0.00007 0.01300 D103 -0.00553 0.00002 -0.00002 0.00000 -0.00002 -0.00555 D104 3.12911 0.00008 0.00316 0.00000 0.00316 3.13227 D105 0.00229 0.00009 0.00482 0.00000 0.00483 0.00711 D106 3.12192 0.00005 0.00258 0.00000 0.00258 3.12450 D107 -3.11331 0.00000 0.00155 0.00000 0.00156 -3.11176 D108 0.00631 -0.00005 -0.00069 0.00000 -0.00069 0.00563 D109 3.14112 0.00002 0.00077 0.00000 0.00077 -3.14130 D110 0.00044 0.00002 0.00047 0.00000 0.00047 0.00092 D111 0.00652 -0.00004 -0.00243 0.00000 -0.00243 0.00410 D112 -3.13416 -0.00004 -0.00272 0.00000 -0.00272 -3.13688 D113 -3.13646 -0.00003 -0.00053 0.00000 -0.00053 -3.13699 D114 0.00063 -0.00002 -0.00067 0.00000 -0.00067 -0.00003 D115 0.00421 -0.00003 -0.00023 0.00000 -0.00023 0.00398 D116 3.14131 -0.00002 -0.00037 0.00000 -0.00037 3.14094 D117 -0.00351 0.00000 -0.00045 0.00000 -0.00045 -0.00396 D118 3.13263 0.00001 0.00001 0.00000 0.00001 3.13265 D119 -3.14056 -0.00001 -0.00031 0.00000 -0.00031 -3.14086 D120 -0.00441 0.00000 0.00016 0.00000 0.00016 -0.00426 D121 3.11813 -0.00001 -0.00129 0.00000 -0.00129 3.11684 D122 -0.00178 0.00004 0.00093 0.00000 0.00093 -0.00085 D123 -0.01813 -0.00003 -0.00175 0.00000 -0.00175 -0.01988 D124 -3.13804 0.00003 0.00047 0.00000 0.00047 -3.13756 Item Value Threshold Converged? Maximum Force 0.001585 0.000002 NO RMS Force 0.000217 0.000001 NO Maximum Displacement 0.281360 0.000006 NO RMS Displacement 0.034083 0.000004 NO Predicted change in Energy=-9.849555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866164 8.167850 6.748297 2 9 0 -1.805783 10.932187 2.991258 3 9 0 2.397374 9.348088 -0.056408 4 8 0 1.192178 8.334089 4.473184 5 7 0 1.074504 11.299387 4.950893 6 7 0 2.364843 11.074821 5.311139 7 7 0 2.185774 12.997751 4.104803 8 7 0 -0.463258 7.292292 6.525042 9 7 0 3.527374 3.916151 12.085772 10 6 0 2.978509 12.125120 4.781558 11 6 0 0.994079 12.437223 4.229410 12 6 0 0.034446 10.330743 5.216433 13 6 0 0.059197 9.135649 4.226734 14 6 0 -1.250212 8.296239 4.406101 15 6 0 -1.245760 7.068916 3.496830 16 6 0 -1.406150 7.884986 5.840093 17 6 0 -2.136488 7.435289 8.113368 18 6 0 -0.854314 7.032155 7.821494 19 6 0 2.782200 4.452783 11.361918 20 6 0 0.075114 6.371873 8.739591 21 6 0 -0.227509 6.228132 10.103271 22 6 0 0.653129 5.599730 10.965562 23 6 0 1.871228 5.098110 10.478348 24 6 0 2.186193 5.237798 9.118076 25 6 0 1.295768 5.867342 8.264455 26 6 0 0.173775 9.634431 2.796068 27 6 0 1.249529 9.252868 1.992748 28 6 0 1.348314 9.733745 0.695887 29 6 0 0.410379 10.595004 0.146413 30 6 0 -0.663468 10.987870 0.938004 31 6 0 -0.759178 10.505538 2.232958 32 1 0 4.044403 12.266272 4.897176 33 1 0 0.056567 12.807879 3.836956 34 1 0 1.032341 7.886719 5.323248 35 1 0 -2.095726 8.938041 4.139896 36 1 0 -2.687343 7.328357 9.036673 37 1 0 -1.158825 6.620745 10.499064 38 1 0 0.410076 5.496204 12.017546 39 1 0 3.126375 4.850109 8.740546 40 1 0 1.536281 5.970159 7.211943 41 1 0 2.004445 8.585093 2.388062 42 1 0 0.523057 10.949645 -0.871498 43 1 0 -1.423196 11.665571 0.565906 44 1 0 -0.922669 10.853549 5.167632 45 1 0 0.170156 9.957377 6.234284 46 1 0 -0.382546 6.436408 3.716143 47 1 0 -2.153461 6.478602 3.640286 48 1 0 -1.194918 7.368119 2.446799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.783441 0.000000 3 F 8.683421 5.428090 0.000000 4 O 4.655526 4.234854 4.795612 0.000000 5 N 5.344722 3.503006 5.534493 3.005836 0.000000 6 N 6.154620 4.774548 5.638547 3.096599 1.358375 7 N 7.472488 4.630233 5.538997 4.782540 2.198915 8 N 2.567179 5.247746 7.464917 2.834771 4.571594 9 N 9.351092 12.664024 13.349732 9.106196 10.556289 10 C 7.327227 5.245733 5.608524 4.202142 2.082245 11 C 6.282819 3.411361 5.466281 4.115140 1.349695 12 C 3.929154 2.949505 5.861049 2.424746 1.445857 13 C 3.981540 2.869163 4.884414 1.409568 2.497402 14 C 2.848451 3.042805 5.858776 2.443604 3.836665 15 C 3.795445 3.936254 5.576070 2.915042 5.039327 16 C 1.742553 4.190585 7.167718 2.970091 4.313056 17 C 1.712452 6.210771 9.537292 5.013861 5.936579 18 C 2.547371 6.280663 8.831668 4.134530 5.492719 19 C 8.184818 11.536907 12.429411 8.065194 9.533806 20 C 3.980189 7.574798 9.571851 4.827043 6.295507 21 C 4.688374 8.671782 10.947292 6.176442 7.345738 22 C 6.063496 9.903073 11.771847 7.065285 8.296981 23 C 6.766053 10.179066 11.371905 6.855265 8.345260 24 C 6.302966 9.268217 10.055359 5.670107 7.439364 25 C 4.991268 7.942222 9.086577 4.524302 6.366771 26 C 5.197327 2.375062 3.628085 2.353881 2.868216 27 C 6.382119 3.626578 2.350671 2.645753 3.601319 28 C 7.539597 4.080847 1.347296 4.031301 4.542167 29 C 7.759619 3.621907 2.354588 4.944077 4.901046 30 C 6.823774 2.350284 3.611993 4.794109 4.384161 31 C 5.503859 1.361040 4.067519 3.679891 3.373390 32 H 8.244978 6.295791 5.980509 4.876169 3.123789 33 H 6.208715 2.775207 5.710325 4.659313 2.133682 34 H 4.160306 4.771583 5.739304 0.973805 3.433181 35 H 2.826752 2.319494 6.161579 3.359487 4.035348 36 H 2.444052 7.093080 10.612152 6.073517 6.827457 37 H 4.401908 8.681834 11.467473 6.691337 7.593395 38 H 6.755474 10.767256 12.828355 8.098312 9.168204 39 H 7.133513 9.714534 9.907051 5.838632 7.756600 40 H 4.942301 7.321563 8.061068 3.634195 5.807431 41 H 6.550464 4.515587 2.590750 2.251780 3.847114 42 H 8.791274 4.510509 2.596617 5.987862 5.858895 43 H 7.248322 2.562530 4.511624 5.762445 5.059714 44 H 3.672690 2.350037 6.370219 3.361922 2.057778 45 H 3.561722 3.920689 6.701084 2.604048 2.065412 46 H 4.284882 4.771068 5.517062 2.579546 5.224574 47 H 3.608495 4.514038 6.527603 3.915335 5.947892 48 H 4.683538 3.656799 4.805298 3.276822 5.184171 6 7 8 9 10 6 N 0.000000 7 N 2.277053 0.000000 8 N 4.876396 6.739969 0.000000 9 N 9.924398 12.164341 7.631853 0.000000 10 C 1.326714 1.359379 6.183989 11.001816 0.000000 11 C 2.214784 1.322820 5.819284 11.863754 2.083324 12 C 2.448136 3.602341 3.345497 10.026732 3.475113 13 C 3.201925 4.410559 2.992181 10.051661 4.215110 14 C 4.648466 5.831037 2.473281 10.049271 5.716938 15 C 5.689943 6.877219 3.135646 10.319528 6.712688 16 C 4.967416 6.484868 1.307473 8.893807 6.190676 17 C 6.431226 8.105031 2.311477 7.761679 7.697966 18 C 5.745259 7.657954 1.378907 6.862415 7.061872 19 C 8.979839 11.226661 6.480060 1.169283 10.109621 20 C 6.254187 8.356937 2.457894 5.398666 7.562776 21 C 7.292134 9.361265 3.740553 4.834741 8.565842 22 C 8.054755 10.205377 4.881526 3.514342 9.286011 23 C 7.916109 10.155065 5.088505 2.593002 9.113636 24 C 6.971050 9.238495 4.238439 3.514645 8.177308 25 C 6.081352 8.302864 2.854858 4.836287 7.356764 26 C 3.633330 4.131930 4.449345 11.412447 4.244083 27 C 3.946537 4.400169 5.226776 11.642090 4.360811 28 C 4.912470 4.793306 6.574308 12.973903 5.006887 29 C 5.542973 4.959242 7.235887 14.031074 5.515535 30 C 5.320013 4.710246 6.701670 13.850816 5.415741 31 C 4.422532 4.288085 5.369777 12.604463 4.805072 32 H 2.100439 2.148818 6.907202 11.030311 1.081398 33 H 3.241118 2.154371 6.157737 12.615558 3.145819 34 H 3.455388 5.379374 2.008598 8.229357 4.695215 35 H 5.082747 5.900315 3.326014 10.953336 6.026365 36 H 7.310279 8.956151 3.355018 7.717698 8.556683 37 H 7.692178 9.630115 4.089944 5.638522 8.950170 38 H 8.939685 11.047072 5.844334 3.495535 10.143909 39 H 7.147574 9.421195 4.874237 3.496228 8.283794 40 H 5.509732 7.711239 2.493596 5.651337 6.772764 41 H 3.856554 4.738316 4.987534 10.870322 4.382855 42 H 6.452352 5.632312 8.310106 15.046156 6.274395 43 H 6.100447 5.227156 7.453747 14.740046 6.112112 44 H 3.298074 3.922962 3.838772 10.760624 4.121304 45 H 2.630119 4.223893 2.754711 9.055785 3.833584 46 H 5.622013 7.056809 2.937510 9.575482 6.692776 47 H 6.658231 7.845001 3.441031 10.495917 7.715101 48 H 5.883535 6.772800 4.144049 11.275013 6.745195 11 12 13 14 15 11 C 0.000000 12 C 2.516419 0.000000 13 C 3.431385 1.551892 0.000000 14 C 4.713365 2.538935 1.565674 0.000000 15 C 5.862787 3.903265 2.550894 1.527454 0.000000 16 C 5.392426 2.906200 2.512832 1.499926 2.486478 17 C 7.064342 4.635606 4.776838 3.907755 4.715935 18 C 6.747917 4.296152 4.263976 3.663271 4.342499 19 C 10.854553 8.936865 8.958506 8.911560 9.215651 20 C 7.614111 5.299712 5.291936 4.923293 5.451341 21 C 8.634079 6.386018 6.562739 6.146603 6.737122 22 C 9.604337 7.471127 7.633301 7.343051 7.845141 23 C 9.678904 7.644735 7.659495 7.539470 7.895650 24 C 8.783616 6.766900 6.606254 6.585261 6.835913 25 C 7.715954 5.550075 5.339863 5.221921 5.534744 26 C 3.253154 2.522386 1.519446 2.531936 3.014634 27 C 3.899748 3.609763 2.534033 3.603903 3.641206 28 C 4.463189 4.745312 3.806103 4.752309 4.655729 29 C 4.517228 5.090802 4.347651 5.117306 5.138228 30 C 3.959980 4.384502 3.843008 4.429090 4.716446 31 C 3.284987 3.092170 2.553718 3.137621 3.693847 32 H 3.127237 4.464074 5.111963 6.635908 7.547139 33 H 1.081821 2.835427 3.692859 4.731437 5.894696 34 H 4.680281 2.642056 1.925923 2.493775 3.032219 35 H 4.668960 2.763365 2.165706 1.094381 2.151651 36 H 7.922320 5.569263 5.826260 4.944122 5.730212 37 H 8.819012 6.564615 6.866619 6.319797 7.017100 38 H 10.448629 8.352784 8.606127 8.278336 8.821440 39 H 9.080823 7.212265 6.938872 7.058169 7.178805 40 H 7.142296 5.025163 4.594951 4.587804 4.769600 41 H 4.387517 3.863661 2.732730 3.840404 3.753930 42 H 5.334231 6.138786 5.431180 6.167503 6.105004 43 H 4.456448 5.053106 4.690379 5.111694 5.454451 44 H 2.657482 1.091685 2.191011 2.688317 4.149628 45 H 3.293630 1.092630 2.172051 2.849400 4.223942 46 H 6.178052 4.194115 2.782399 2.165146 1.092384 47 H 6.764558 4.702145 3.507089 2.169363 1.092232 48 H 5.802175 4.237848 2.804485 2.168716 1.093011 16 17 18 19 20 16 C 0.000000 17 C 2.429692 0.000000 18 C 2.226610 1.375383 0.000000 19 C 7.733876 6.606203 5.693153 0.000000 20 C 3.590368 2.532626 1.463800 4.229399 0.000000 21 C 4.723245 3.010173 2.499168 3.714082 1.404231 22 C 5.977746 4.391611 3.769534 2.450618 2.425954 23 C 6.326239 5.207430 4.269424 1.423732 2.805668 24 C 5.536940 4.952169 3.761054 2.450775 2.426115 25 C 4.153165 3.776463 2.485127 3.715472 1.403674 26 C 3.850040 6.200582 5.751845 10.345393 6.780817 27 C 4.870913 7.227081 6.582705 10.638198 7.429621 28 C 6.121097 8.511508 7.932492 11.987861 8.810470 29 C 6.562162 8.941069 8.555712 13.005383 9.580707 30 C 5.848927 8.141036 7.941445 12.776462 9.094927 31 C 4.505251 6.775148 6.580667 11.511521 7.753676 32 H 7.056436 8.478545 7.742419 10.219426 8.078574 33 H 5.512439 7.208462 7.075680 11.569865 8.090633 34 H 2.492663 4.246179 3.245147 7.163760 3.857776 35 H 2.115446 4.248342 4.327548 9.801495 5.696926 36 H 3.488469 1.080448 2.219097 6.602393 2.938416 37 H 4.833786 2.703859 2.726054 4.579984 2.163398 38 H 6.867742 5.048529 4.643778 2.673115 3.409396 39 H 6.177936 5.896969 4.631616 2.673558 3.409687 40 H 3.769142 4.055663 2.685950 4.590973 2.151764 41 H 4.902940 7.158806 6.332954 9.910146 6.997327 42 H 7.626233 10.007582 9.633898 14.034580 10.655031 43 H 6.489234 8.681489 8.627614 13.647840 9.852781 44 H 3.081935 4.672817 4.653032 9.647022 5.817205 45 H 2.633426 3.900320 3.482198 7.963414 4.375093 46 H 2.767184 4.838353 4.175091 8.509304 5.044665 47 H 2.715794 4.574275 4.413242 9.385536 5.566044 48 H 3.438926 5.744656 5.395945 10.188032 6.496516 21 22 23 24 25 21 C 0.000000 22 C 1.383459 0.000000 23 C 2.412951 1.404552 0.000000 24 C 2.788786 2.427856 1.403230 0.000000 25 C 2.414909 2.789369 2.413336 1.384865 0.000000 26 C 8.072120 9.124101 9.081684 7.959146 6.734470 27 C 8.781301 9.706312 9.468576 8.232159 7.127288 28 C 10.162254 11.092320 10.837854 9.583781 8.499121 29 C 10.891074 11.919131 11.794016 10.599242 9.435959 30 C 10.336696 11.459380 11.494874 10.396994 9.150700 31 C 8.973332 10.115331 10.205183 9.155826 7.881283 32 H 9.044988 9.631658 9.341024 8.406450 7.735624 33 H 9.090681 10.155310 10.336422 9.472681 8.325229 34 H 5.214091 6.099985 5.920737 4.769578 3.577426 35 H 6.811437 8.080237 8.405818 7.537169 6.159823 36 H 2.898087 4.226998 5.275699 5.303623 4.312315 37 H 1.085425 2.131494 3.391176 3.874122 3.403840 38 H 2.146318 1.084648 2.159299 3.410027 3.874001 39 H 3.873566 3.410216 2.157974 1.084792 2.147685 40 H 3.396657 3.873864 3.397360 2.142914 1.084527 41 H 8.370265 9.182154 8.810762 7.518678 6.513094 42 H 11.970864 12.990554 12.840445 11.626815 10.482964 43 H 11.043402 12.217135 12.338609 11.290862 10.013985 44 H 6.799871 7.981337 8.314724 7.537088 6.274874 45 H 5.388364 6.450375 6.672197 5.886858 4.702871 46 H 6.392403 7.370666 7.252445 6.100489 4.881364 47 H 6.748496 7.893606 8.053755 7.097773 5.801186 48 H 7.801090 8.894481 8.891567 7.776639 6.503920 26 27 28 29 30 26 C 0.000000 27 C 1.395766 0.000000 28 C 2.408353 1.386668 0.000000 29 C 2.828313 2.431965 1.386871 0.000000 30 C 2.446462 2.789673 2.383006 1.390722 0.000000 31 C 1.395106 2.379451 2.720252 2.393646 1.385176 32 H 5.130595 5.032656 5.597626 6.210396 6.282787 33 H 3.341849 4.178800 4.580963 4.317651 3.497829 34 H 3.190341 3.606351 4.992376 5.875481 5.632342 35 H 2.727905 3.987492 4.935154 4.997399 4.062668 36 H 7.242177 8.295757 9.572937 9.965119 9.114634 37 H 8.378203 9.224189 10.586727 11.199756 10.522882 38 H 10.110213 10.738425 12.125056 12.919812 12.412378 39 H 8.181957 8.272825 9.577471 10.688292 10.626133 40 H 5.897734 6.172391 7.527210 8.519306 8.329384 41 H 2.149170 1.082633 2.147874 3.406725 3.872178 42 H 3.911883 3.407451 2.148525 1.083794 2.164163 43 H 3.413131 3.873044 3.380845 2.164275 1.083938 44 H 2.883185 4.166595 5.138855 5.201587 4.239691 45 H 3.453352 4.433059 5.666737 6.125884 5.459618 46 H 3.373927 3.683233 4.794815 5.537655 5.339736 47 H 4.010983 4.689486 5.614968 5.977055 5.464056 48 H 2.670483 3.119898 3.889718 4.275692 3.957462 31 32 33 34 35 31 C 0.000000 32 H 5.768244 0.000000 33 H 2.922161 4.161759 0.000000 34 H 4.429182 5.332405 5.232497 0.000000 35 H 2.807101 7.025083 4.438444 3.505768 0.000000 36 H 7.752601 9.318522 8.036869 5.285578 5.188402 37 H 9.142201 9.504037 9.172867 5.761334 6.832764 38 H 11.054353 10.475773 10.977596 7.135502 8.954477 39 H 9.456750 8.403199 9.838447 5.028311 8.071402 40 H 7.115412 7.161695 7.767529 2.737576 5.606895 41 H 3.368943 4.899813 4.870877 3.169863 4.472683 42 H 3.388069 6.885563 5.083324 6.929342 6.001554 43 H 2.136740 7.001099 3.767537 6.552991 4.545890 44 H 2.959756 5.171146 2.559104 3.556454 2.470116 45 H 4.144243 4.704109 3.726318 2.420945 3.249574 46 H 4.347356 7.414853 6.387728 2.586135 3.061490 47 H 4.487851 8.572655 6.706911 3.868396 2.510335 48 H 3.174743 7.579363 5.752369 3.674723 2.478445 36 37 38 39 40 36 H 0.000000 37 H 2.230621 0.000000 38 H 4.672943 2.455978 0.000000 39 H 6.326826 4.958879 4.305165 0.000000 40 H 4.797221 4.300235 4.958506 2.473771 0.000000 41 H 8.233850 8.924870 10.237685 7.454053 5.506986 42 H 11.026888 12.282418 13.995722 11.677886 9.547980 43 H 9.600176 11.143958 13.136286 11.574708 9.239374 44 H 5.523633 6.811502 8.797651 8.074762 5.837220 45 H 4.788573 5.575631 7.307923 6.411301 4.326664 46 H 5.866490 6.829686 8.391991 6.330364 4.014960 47 H 5.488907 6.931980 8.815629 7.519396 5.160373 48 H 6.756874 8.086955 9.883282 8.038980 5.667480 41 42 43 44 45 41 H 0.000000 42 H 4.290728 0.000000 43 H 4.955635 2.523209 0.000000 44 H 4.630324 6.210512 4.699552 0.000000 45 H 4.476740 7.183403 6.130840 1.770632 0.000000 46 H 3.475395 6.498914 6.192826 4.680779 4.363914 47 H 4.826339 6.892762 6.073693 4.794558 4.922387 48 H 3.423506 5.175893 4.696591 4.430042 4.786724 46 47 48 46 H 0.000000 47 H 1.773041 0.000000 48 H 1.771798 1.770440 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): 0.2425840 0.0694861 0.0646576 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 3124.9700497986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.002176 0.003651 -0.004329 Rot= 1.000000 -0.000200 -0.000112 -0.000144 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2864 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2775 2662. Error on total polarization charges = 0.00937 SCF Done: E(RM06L) = -1795.28772394 A.U. after 10 cycles NFock= 10 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 -0.000043087 -0.000261183 -0.000118974 2 9 0.000174746 0.000024482 -0.000085112 3 9 0.000198432 -0.000083438 -0.000157669 4 8 0.000173020 0.000055987 -0.000088946 5 7 -0.000164861 0.000059909 -0.000182199 6 7 0.000180890 0.000235185 0.000391095 7 7 0.000035061 -0.000016089 0.000059457 8 7 -0.000135479 0.000148557 -0.000066396 9 7 0.000014596 0.000320327 -0.000005251 10 6 0.000115023 -0.000100014 -0.000242743 11 6 -0.000254424 -0.000338163 -0.000037710 12 6 0.000077502 -0.000277814 -0.000227143 13 6 -0.000536147 -0.000012152 -0.000093839 14 6 0.000466078 0.000485055 0.000168449 15 6 -0.000132018 -0.000029216 0.000082760 16 6 0.000133441 -0.000083001 0.000106766 17 6 -0.000026205 0.000062816 -0.000006013 18 6 0.000063125 -0.000112569 0.000061423 19 6 -0.000043209 -0.000610440 -0.000044623 20 6 -0.000002967 -0.000050607 -0.000051202 21 6 0.000008449 -0.000017660 -0.000021260 22 6 0.000017890 0.000035970 -0.000108714 23 6 0.000047898 0.000236112 0.000059724 24 6 -0.000019032 0.000055892 0.000042755 25 6 -0.000113847 -0.000003409 0.000022199 26 6 0.000068579 -0.000040051 0.000034087 27 6 0.000122077 -0.000003662 0.000098147 28 6 -0.000423117 0.000195848 0.000185879 29 6 0.000247745 -0.000077285 -0.000139651 30 6 -0.000007757 -0.000056220 0.000154433 31 6 -0.000233189 -0.000015277 -0.000026697 32 1 0.000037349 0.000008917 0.000041047 33 1 -0.000014683 0.000191724 0.000118542 34 1 -0.000077895 -0.000119671 0.000020035 35 1 -0.000022460 0.000093147 -0.000019080 36 1 0.000029965 0.000075670 0.000031664 37 1 0.000003297 0.000017926 0.000043842 38 1 0.000002814 0.000010801 0.000026262 39 1 0.000019215 0.000000786 -0.000017801 40 1 0.000051467 0.000000178 -0.000004921 41 1 -0.000035424 0.000008593 0.000011265 42 1 -0.000032112 0.000014141 0.000031863 43 1 -0.000011431 0.000007407 -0.000014515 44 1 -0.000062513 0.000142112 -0.000042356 45 1 0.000067257 -0.000119263 -0.000005891 46 1 0.000045787 -0.000004331 0.000017451 47 1 -0.000004266 -0.000021770 0.000016539 48 1 -0.000005580 -0.000034260 -0.000016980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610440 RMS 0.000145179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508918 RMS 0.000084917 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 9 10 11 12 13 14 15 DE= -8.42D-05 DEPred=-9.85D-05 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 6.0000D-01 4.0603D-01 Trust test= 8.55D-01 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00335 0.00434 0.00613 0.00808 Eigenvalues --- 0.00863 0.01234 0.01316 0.01432 0.01593 Eigenvalues --- 0.01659 0.01804 0.01869 0.02034 0.02044 Eigenvalues --- 0.02077 0.02126 0.02133 0.02147 0.02171 Eigenvalues --- 0.02175 0.02186 0.02196 0.02209 0.02216 Eigenvalues --- 0.02230 0.02235 0.02247 0.02253 0.02257 Eigenvalues --- 0.02312 0.02388 0.02449 0.02491 0.02687 Eigenvalues --- 0.02755 0.03437 0.04453 0.04626 0.04917 Eigenvalues --- 0.05426 0.05593 0.05621 0.05830 0.06262 Eigenvalues --- 0.07032 0.07589 0.07983 0.09615 0.12605 Eigenvalues --- 0.15252 0.15614 0.15962 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16022 0.16056 0.16173 0.17433 Eigenvalues --- 0.18787 0.19495 0.20598 0.22046 0.22389 Eigenvalues --- 0.22577 0.22744 0.23234 0.23455 0.23693 Eigenvalues --- 0.23911 0.24504 0.24915 0.24934 0.24987 Eigenvalues --- 0.24995 0.25112 0.25619 0.25944 0.26366 Eigenvalues --- 0.28821 0.29160 0.29546 0.30009 0.30874 Eigenvalues --- 0.32541 0.33058 0.33937 0.34398 0.34465 Eigenvalues --- 0.34536 0.34635 0.34760 0.35120 0.35335 Eigenvalues --- 0.35392 0.35440 0.35468 0.35508 0.35562 Eigenvalues --- 0.35688 0.35777 0.35937 0.36341 0.36696 Eigenvalues --- 0.38441 0.39514 0.41437 0.41903 0.42283 Eigenvalues --- 0.43014 0.44142 0.44623 0.45162 0.45589 Eigenvalues --- 0.46652 0.46691 0.46942 0.47142 0.47424 Eigenvalues --- 0.47814 0.48233 0.48916 0.49105 0.51447 Eigenvalues --- 0.53038 0.53571 0.54501 0.57865 0.61505 Eigenvalues --- 0.63078 0.64765 1.22315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.61350324D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.68044 0.37953 1.97266 0.57587 -1.49877 RFO-DIIS coefs: 0.29387 -0.76924 0.57673 0.19832 -0.04853 Iteration 1 RMS(Cart)= 0.05906118 RMS(Int)= 0.00128958 Iteration 2 RMS(Cart)= 0.00206681 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29295 -0.00005 0.00039 0.00010 0.00049 3.29344 R2 3.23606 0.00001 -0.00011 -0.00001 -0.00012 3.23594 R3 2.57199 -0.00018 -0.00097 0.00006 -0.00092 2.57108 R4 2.54602 0.00027 0.00056 -0.00016 0.00039 2.54641 R5 2.66370 0.00010 0.00035 -0.00016 0.00019 2.66389 R6 1.84023 0.00009 0.00032 -0.00006 0.00026 1.84049 R7 2.56696 0.00028 0.00040 0.00020 0.00060 2.56755 R8 2.55055 -0.00015 -0.00052 0.00027 -0.00027 2.55029 R9 2.73227 -0.00005 0.00099 -0.00022 0.00077 2.73304 R10 2.50713 -0.00001 -0.00038 0.00002 -0.00036 2.50677 R11 2.56885 0.00001 0.00015 -0.00019 -0.00002 2.56883 R12 2.49977 0.00012 0.00063 -0.00020 0.00043 2.50020 R13 2.47077 -0.00018 -0.00011 -0.00027 -0.00039 2.47038 R14 2.60576 0.00000 0.00015 0.00000 0.00015 2.60591 R15 2.20962 -0.00014 0.00013 -0.00017 -0.00004 2.20959 R16 2.04355 0.00004 -0.00000 0.00006 0.00006 2.04361 R17 2.04434 0.00004 -0.00002 0.00011 0.00009 2.04443 R18 2.93265 -0.00024 -0.00063 -0.00035 -0.00098 2.93167 R19 2.06299 0.00012 0.00010 0.00021 0.00031 2.06330 R20 2.06477 0.00004 -0.00035 0.00017 -0.00019 2.06458 R21 2.95869 -0.00043 -0.00135 -0.00042 -0.00177 2.95692 R22 2.87134 -0.00009 -0.00002 0.00020 0.00019 2.87152 R23 2.88647 0.00001 0.00062 -0.00008 0.00054 2.88701 R24 2.83445 0.00000 0.00025 -0.00003 0.00021 2.83466 R25 2.06808 0.00008 -0.00015 -0.00002 -0.00018 2.06790 R26 2.06431 0.00004 0.00012 0.00003 0.00015 2.06445 R27 2.06402 0.00002 -0.00002 0.00003 0.00002 2.06403 R28 2.06549 0.00001 -0.00003 0.00009 0.00005 2.06554 R29 2.59910 0.00003 -0.00014 0.00007 -0.00006 2.59903 R30 2.04175 0.00000 -0.00005 0.00007 0.00002 2.04177 R31 2.76618 -0.00006 0.00006 -0.00025 -0.00019 2.76599 R32 2.69046 0.00008 -0.00017 0.00023 0.00006 2.69052 R33 2.65361 -0.00001 0.00013 -0.00007 0.00006 2.65367 R34 2.65256 -0.00006 0.00010 -0.00015 -0.00005 2.65251 R35 2.61436 -0.00002 0.00011 -0.00016 -0.00005 2.61431 R36 2.05116 0.00002 -0.00010 0.00013 0.00003 2.05118 R37 2.65422 -0.00001 0.00006 -0.00004 0.00002 2.65424 R38 2.04969 0.00002 -0.00008 0.00011 0.00003 2.04972 R39 2.65172 -0.00004 0.00007 -0.00007 -0.00000 2.65172 R40 2.61702 -0.00002 0.00010 -0.00014 -0.00004 2.61698 R41 2.04996 0.00002 -0.00007 0.00010 0.00003 2.04999 R42 2.04946 0.00002 -0.00008 0.00009 0.00001 2.04947 R43 2.63761 -0.00005 0.00012 -0.00008 0.00004 2.63765 R44 2.63637 0.00003 0.00020 0.00039 0.00058 2.63695 R45 2.62042 -0.00001 -0.00013 0.00006 -0.00007 2.62035 R46 2.04588 -0.00002 0.00002 -0.00007 -0.00004 2.04584 R47 2.62081 -0.00016 -0.00003 -0.00017 -0.00020 2.62060 R48 2.62808 0.00009 0.00000 0.00011 0.00011 2.62819 R49 2.04807 -0.00003 -0.00001 -0.00005 -0.00006 2.04802 R50 2.61760 -0.00005 0.00024 -0.00011 0.00013 2.61773 R51 2.04835 0.00002 -0.00004 0.00006 0.00001 2.04836 A1 1.55981 0.00001 -0.00012 0.00017 0.00005 1.55985 A2 1.85661 -0.00003 -0.00039 0.00030 -0.00010 1.85651 A3 1.91531 0.00002 -0.00007 -0.00028 -0.00030 1.91500 A4 2.12216 0.00016 -0.00355 -0.00002 -0.00348 2.11867 A5 2.23966 -0.00018 0.00425 0.00020 0.00453 2.24419 A6 1.77485 0.00000 0.00014 0.00040 0.00052 1.77538 A7 1.77874 0.00012 -0.00018 0.00058 0.00040 1.77914 A8 1.95363 0.00007 0.00025 -0.00002 0.00023 1.95385 A9 2.02325 -0.00008 0.00003 -0.00052 -0.00048 2.02277 A10 2.11364 0.00002 0.00003 0.00020 0.00023 2.11387 A11 2.14627 0.00006 -0.00007 0.00031 0.00024 2.14651 A12 1.93253 -0.00006 0.00009 -0.00020 -0.00013 1.93240 A13 2.13460 0.00013 0.00097 0.00090 0.00188 2.13648 A14 2.21598 -0.00007 -0.00107 -0.00072 -0.00178 2.21420 A15 1.96852 0.00023 -0.00257 0.00054 -0.00202 1.96649 A16 1.87719 -0.00016 0.00491 0.00012 0.00502 1.88221 A17 1.88669 -0.00000 -0.00541 -0.00007 -0.00549 1.88121 A18 1.93293 -0.00001 0.00058 -0.00064 -0.00006 1.93287 A19 1.90600 -0.00014 0.00206 -0.00023 0.00185 1.90785 A20 1.89039 0.00008 0.00037 0.00031 0.00066 1.89105 A21 1.91690 0.00009 -0.00090 0.00030 -0.00060 1.91630 A22 1.92550 0.00001 0.00075 -0.00021 0.00054 1.92604 A23 1.86574 -0.00017 0.00013 -0.00041 -0.00027 1.86547 A24 1.90336 -0.00022 0.00162 -0.00022 0.00140 1.90476 A25 1.92718 0.00008 -0.00290 -0.00012 -0.00302 1.92416 A26 1.92509 0.00021 0.00122 0.00066 0.00188 1.92697 A27 1.93923 0.00008 -0.00021 -0.00000 -0.00021 1.93902 A28 1.92141 0.00010 0.00159 0.00118 0.00276 1.92417 A29 1.87953 -0.00004 0.00072 -0.00006 0.00066 1.88019 A30 1.92742 -0.00022 -0.00081 -0.00105 -0.00185 1.92557 A31 1.90569 0.00004 -0.00069 0.00010 -0.00059 1.90510 A32 1.88918 0.00005 -0.00061 -0.00015 -0.00076 1.88842 A33 1.92627 -0.00005 0.00006 -0.00053 -0.00047 1.92581 A34 1.93228 0.00000 0.00004 0.00013 0.00017 1.93245 A35 1.93057 0.00006 0.00008 0.00036 0.00044 1.93100 A36 1.89378 0.00001 -0.00001 0.00005 0.00003 1.89382 A37 1.89085 -0.00001 0.00020 -0.00015 0.00005 1.89089 A38 1.88892 -0.00002 -0.00037 0.00014 -0.00023 1.88869 A39 1.98753 0.00001 -0.00016 -0.00007 -0.00022 1.98731 A40 2.14228 0.00001 -0.00174 -0.00006 -0.00178 2.14050 A41 2.15335 -0.00002 0.00186 0.00014 0.00202 2.15537 A42 1.93205 -0.00003 0.00032 -0.00031 0.00002 1.93207 A43 2.10169 0.00002 0.00001 0.00017 0.00018 2.10187 A44 2.24930 0.00001 -0.00033 0.00012 -0.00021 2.24909 A45 1.99172 -0.00005 -0.00030 0.00024 -0.00006 1.99166 A46 2.08831 -0.00005 0.00033 -0.00025 0.00008 2.08839 A47 2.20313 0.00010 -0.00003 0.00001 -0.00002 2.20310 A48 2.11581 0.00007 -0.00020 0.00014 -0.00006 2.11575 A49 2.09669 -0.00005 0.00026 -0.00021 0.00006 2.09674 A50 2.07069 -0.00001 -0.00007 0.00007 0.00000 2.07069 A51 2.11134 -0.00002 0.00004 -0.00009 -0.00005 2.11129 A52 2.09670 0.00004 -0.00008 0.00021 0.00013 2.09683 A53 2.07509 -0.00002 0.00004 -0.00012 -0.00008 2.07502 A54 2.09216 0.00004 -0.00012 0.00017 0.00005 2.09221 A55 2.10044 -0.00002 -0.00010 0.00001 -0.00008 2.10036 A56 2.09057 -0.00002 0.00021 -0.00018 0.00003 2.09061 A57 2.09614 0.00006 -0.00006 0.00012 0.00005 2.09620 A58 2.09798 -0.00001 -0.00015 0.00011 -0.00004 2.09795 A59 2.08906 -0.00005 0.00021 -0.00023 -0.00002 2.08904 A60 2.09261 0.00002 -0.00021 0.00019 -0.00002 2.09259 A61 2.09016 0.00000 0.00028 -0.00011 0.00017 2.09033 A62 2.10041 -0.00002 -0.00007 -0.00008 -0.00015 2.10026 A63 2.11050 0.00002 0.00015 -0.00010 0.00004 2.11055 A64 2.07977 0.00003 0.00023 0.00013 0.00036 2.08012 A65 2.09290 -0.00006 -0.00038 -0.00003 -0.00040 2.09250 A66 2.10632 -0.00023 0.00002 -0.00055 -0.00052 2.10580 A67 2.13482 0.00023 -0.00013 0.00050 0.00038 2.13520 A68 2.04182 0.00001 0.00005 0.00004 0.00009 2.04191 A69 2.09251 -0.00001 0.00008 -0.00001 0.00007 2.09258 A70 2.08965 -0.00002 0.00016 -0.00020 -0.00004 2.08961 A71 2.10101 0.00003 -0.00024 0.00021 -0.00003 2.10098 A72 2.06964 -0.00003 -0.00020 0.00010 -0.00010 2.06955 A73 2.07502 -0.00004 0.00012 -0.00016 -0.00004 2.07498 A74 2.13852 0.00008 0.00008 0.00006 0.00014 2.13866 A75 2.06249 -0.00007 -0.00016 -0.00003 -0.00019 2.06230 A76 2.10019 0.00007 0.00035 -0.00003 0.00032 2.10051 A77 2.12050 0.00000 -0.00019 0.00006 -0.00012 2.12038 A78 2.07957 0.00005 0.00031 0.00013 0.00044 2.08001 A79 2.12048 -0.00004 -0.00021 -0.00002 -0.00023 2.12025 A80 2.08312 -0.00002 -0.00009 -0.00011 -0.00020 2.08291 A81 2.07726 0.00005 0.00029 0.00054 0.00084 2.07810 A82 2.05425 -0.00001 0.00011 -0.00038 -0.00027 2.05398 A83 2.15144 -0.00005 -0.00035 -0.00018 -0.00053 2.15090 A84 3.14200 -0.00008 0.00102 -0.00116 -0.00014 3.14185 A85 3.14954 -0.00051 -0.00400 -0.00387 -0.00788 3.14166 D1 -0.00241 0.00010 0.00012 0.00251 0.00264 0.00023 D2 -3.13671 0.00004 -0.00467 0.00117 -0.00352 -3.14023 D3 0.00667 -0.00010 -0.00013 -0.00233 -0.00246 0.00421 D4 -3.11777 -0.00006 -0.00075 -0.00137 -0.00212 -3.11989 D5 1.23057 -0.00002 -0.00079 0.00072 -0.00007 1.23050 D6 -0.86805 0.00019 -0.00270 0.00093 -0.00177 -0.86981 D7 -2.96149 0.00003 -0.00468 0.00049 -0.00418 -2.96567 D8 0.01217 -0.00013 -0.00229 0.00085 -0.00143 0.01074 D9 3.04494 -0.00010 0.00570 0.00001 0.00573 3.05066 D10 -0.01382 0.00009 0.00203 -0.00103 0.00100 -0.01282 D11 3.14007 0.00016 0.00273 0.00017 0.00291 -3.14021 D12 -3.03721 0.00003 -0.00607 -0.00009 -0.00614 -3.04336 D13 0.11668 0.00010 -0.00537 0.00111 -0.00424 0.11244 D14 -1.34447 -0.00003 -0.05161 0.00109 -0.05051 -1.39498 D15 2.80230 -0.00005 -0.05412 0.00147 -0.05264 2.74966 D16 0.76465 -0.00006 -0.05426 0.00109 -0.05319 0.71146 D17 1.66645 0.00002 -0.04241 0.00004 -0.04236 1.62410 D18 -0.46996 0.00000 -0.04492 0.00042 -0.04449 -0.51445 D19 -2.50762 -0.00001 -0.04506 0.00004 -0.04504 -2.55265 D20 -0.00721 0.00014 0.00193 -0.00044 0.00149 -0.00572 D21 3.12706 -0.00000 0.00122 -0.00091 0.00031 3.12737 D22 -0.00062 -0.00009 -0.00079 -0.00014 -0.00093 -0.00155 D23 -3.13473 0.00006 -0.00006 0.00033 0.00027 -3.13446 D24 0.00858 -0.00001 -0.00077 0.00070 -0.00007 0.00851 D25 3.13717 -0.00008 -0.00151 -0.00056 -0.00205 3.13511 D26 -0.00260 -0.00006 -0.00008 -0.00195 -0.00203 -0.00463 D27 3.13165 -0.00001 0.00480 -0.00060 0.00417 3.13583 D28 0.00798 -0.00001 -0.00002 0.00010 0.00007 0.00805 D29 -3.14039 0.00000 -0.00040 -0.00009 -0.00049 -3.14088 D30 1.22188 0.00004 -0.05970 -0.00038 -0.06008 1.16181 D31 -2.94931 -0.00003 -0.05832 -0.00059 -0.05890 -3.00821 D32 -0.83139 0.00014 -0.05759 0.00001 -0.05757 -0.88896 D33 -2.95648 -0.00002 -0.05475 -0.00031 -0.05506 -3.01154 D34 -0.84449 -0.00008 -0.05337 -0.00052 -0.05389 -0.89837 D35 1.27343 0.00008 -0.05264 0.00008 -0.05256 1.22088 D36 -0.87618 -0.00001 -0.05263 -0.00048 -0.05312 -0.92930 D37 1.23581 -0.00008 -0.05125 -0.00069 -0.05194 1.18387 D38 -2.92946 0.00009 -0.05053 -0.00008 -0.05061 -2.98007 D39 -0.98964 0.00010 -0.01036 0.00166 -0.00870 -0.99834 D40 1.15119 -0.00006 -0.01041 0.00114 -0.00927 1.14192 D41 -3.07588 0.00003 -0.00985 0.00158 -0.00827 -3.08415 D42 -3.09637 0.00011 -0.01075 0.00156 -0.00919 -3.10556 D43 -0.95554 -0.00005 -0.01080 0.00104 -0.00976 -0.96531 D44 1.10057 0.00005 -0.01024 0.00148 -0.00876 1.09181 D45 1.06763 0.00002 -0.00898 0.00144 -0.00754 1.06009 D46 -3.07473 -0.00014 -0.00903 0.00092 -0.00811 -3.08284 D47 -1.01862 -0.00004 -0.00847 0.00136 -0.00711 -1.02573 D48 0.02260 -0.00003 -0.01293 -0.00070 -0.01363 0.00897 D49 -3.09545 -0.00001 -0.01115 0.00020 -0.01095 -3.10639 D50 2.10711 0.00003 -0.01554 -0.00066 -0.01620 2.09092 D51 -1.01094 0.00004 -0.01376 0.00025 -0.01351 -1.02445 D52 -2.07110 -0.00006 -0.01461 -0.00058 -0.01519 -2.08629 D53 1.09404 -0.00004 -0.01283 0.00032 -0.01250 1.08153 D54 1.02660 -0.00000 -0.00124 -0.00111 -0.00235 1.02426 D55 3.12369 -0.00002 -0.00119 -0.00131 -0.00250 3.12119 D56 -1.06570 -0.00000 -0.00158 -0.00081 -0.00239 -1.06809 D57 -1.11075 -0.00003 -0.00256 -0.00188 -0.00444 -1.11518 D58 0.98633 -0.00004 -0.00251 -0.00207 -0.00459 0.98174 D59 3.08013 -0.00002 -0.00290 -0.00158 -0.00448 3.07565 D60 3.09717 0.00002 -0.00092 -0.00112 -0.00204 3.09514 D61 -1.08893 0.00000 -0.00087 -0.00132 -0.00219 -1.09112 D62 1.00487 0.00002 -0.00125 -0.00083 -0.00208 1.00279 D63 2.23610 0.00011 0.02198 0.00152 0.02349 2.25960 D64 -0.89751 0.00006 0.01670 0.00005 0.01675 -0.88076 D65 -1.89932 0.00013 0.02225 0.00160 0.02386 -1.87546 D66 1.25025 0.00007 0.01698 0.00014 0.01712 1.26737 D67 0.18596 0.00007 0.02058 0.00101 0.02159 0.20756 D68 -2.94765 0.00002 0.01531 -0.00045 0.01485 -2.93280 D69 -0.00968 0.00009 0.00011 0.00179 0.00191 -0.00777 D70 3.13921 0.00007 0.00051 0.00200 0.00252 -3.14145 D71 3.11291 0.00005 0.00080 0.00073 0.00153 3.11445 D72 -0.02138 0.00003 0.00120 0.00094 0.00214 -0.01924 D73 3.01294 -0.00003 -0.00175 -0.00099 -0.00274 3.01020 D74 -0.12868 -0.00002 -0.00190 -0.00145 -0.00335 -0.13202 D75 -0.13632 -0.00001 -0.00217 -0.00120 -0.00338 -0.13969 D76 3.00525 0.00000 -0.00232 -0.00167 -0.00399 3.00126 D77 3.13831 -0.00000 -0.00008 -0.00106 -0.00114 3.13717 D78 -0.01394 -0.00001 0.00007 -0.00129 -0.00122 -0.01516 D79 -0.00325 -0.00001 0.00007 -0.00061 -0.00054 -0.00379 D80 3.12768 -0.00002 0.00021 -0.00083 -0.00062 3.12706 D81 -3.13969 -0.00000 0.00006 0.00113 0.00119 -3.13850 D82 -0.00431 0.00001 0.00003 0.00096 0.00099 -0.00333 D83 0.00188 0.00001 -0.00009 0.00068 0.00059 0.00247 D84 3.13726 0.00002 -0.00012 0.00051 0.00039 3.13765 D85 0.00258 -0.00000 -0.00003 -0.00001 -0.00004 0.00254 D86 3.13920 0.00000 -0.00013 0.00015 0.00002 3.13922 D87 -3.12848 0.00000 -0.00017 0.00021 0.00004 -3.12844 D88 0.00814 0.00001 -0.00028 0.00037 0.00010 0.00824 D89 3.13954 0.00003 -0.00001 0.00061 0.00060 3.14014 D90 -0.00049 0.00002 0.00001 0.00057 0.00057 0.00008 D91 0.00289 0.00002 0.00009 0.00045 0.00054 0.00343 D92 -3.13714 0.00002 0.00011 0.00041 0.00052 -3.13663 D93 -3.14089 -0.00003 -0.00001 -0.00054 -0.00055 -3.14144 D94 0.00234 -0.00002 0.00007 -0.00029 -0.00022 0.00212 D95 -0.00086 -0.00002 -0.00003 -0.00050 -0.00052 -0.00138 D96 -3.14081 -0.00001 0.00005 -0.00025 -0.00020 -3.14101 D97 0.00015 0.00001 0.00006 -0.00013 -0.00007 0.00008 D98 -3.13519 0.00000 0.00009 0.00004 0.00013 -3.13505 D99 3.14009 -0.00000 -0.00002 -0.00038 -0.00040 3.13969 D100 0.00475 -0.00001 0.00001 -0.00021 -0.00020 0.00456 D101 -3.12481 0.00000 0.00345 0.00072 0.00417 -3.12064 D102 0.01300 0.00001 0.00327 0.00035 0.00362 0.01663 D103 -0.00555 -0.00001 0.00176 -0.00013 0.00163 -0.00392 D104 3.13227 0.00000 0.00158 -0.00050 0.00108 3.13335 D105 0.00711 0.00004 -0.00619 0.00005 -0.00614 0.00097 D106 3.12450 -0.00002 -0.00331 -0.00096 -0.00427 3.12022 D107 -3.11176 0.00006 -0.00446 0.00092 -0.00354 -3.11530 D108 0.00563 0.00000 -0.00159 -0.00009 -0.00168 0.00395 D109 -3.14130 0.00001 -0.00062 0.00020 -0.00042 3.14147 D110 0.00092 0.00001 -0.00060 0.00044 -0.00016 0.00075 D111 0.00410 0.00000 -0.00044 0.00056 0.00013 0.00423 D112 -3.13688 0.00000 -0.00042 0.00081 0.00039 -3.13649 D113 -3.13699 -0.00001 -0.00083 -0.00027 -0.00110 -3.13809 D114 -0.00003 -0.00001 0.00007 -0.00006 0.00001 -0.00002 D115 0.00398 -0.00001 -0.00084 -0.00051 -0.00136 0.00262 D116 3.14094 -0.00001 0.00006 -0.00030 -0.00025 3.14069 D117 -0.00396 -0.00000 0.00104 0.00028 0.00133 -0.00263 D118 3.13265 -0.00001 0.00172 0.00009 0.00181 3.13445 D119 -3.14086 0.00000 0.00013 0.00007 0.00020 -3.14066 D120 -0.00426 -0.00001 0.00081 -0.00013 0.00068 -0.00358 D121 3.11684 -0.00005 0.00302 -0.00098 0.00204 3.11888 D122 -0.00085 0.00001 0.00018 0.00001 0.00019 -0.00066 D123 -0.01988 -0.00004 0.00235 -0.00078 0.00157 -0.01830 D124 -3.13756 0.00001 -0.00048 0.00020 -0.00028 -3.13784 Item Value Threshold Converged? Maximum Force 0.000509 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.416038 0.000006 NO RMS Displacement 0.059494 0.000004 NO Predicted change in Energy=-2.237028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889416 8.126164 6.737290 2 9 0 -1.859157 10.900711 2.962784 3 9 0 2.390600 9.385148 -0.055159 4 8 0 1.171497 8.349087 4.464285 5 7 0 1.090459 11.274249 4.972086 6 7 0 2.342260 11.029952 5.440437 7 7 0 2.313113 12.910190 4.157272 8 7 0 -0.467013 7.304844 6.519932 9 7 0 3.570469 3.981712 12.078899 10 6 0 3.025747 12.042578 4.923616 11 6 0 1.099202 12.386423 4.207698 12 6 0 0.006558 10.343870 5.198425 13 6 0 0.033814 9.143551 4.215953 14 6 0 -1.270540 8.299327 4.401275 15 6 0 -1.266938 7.074154 3.488626 16 6 0 -1.419098 7.881256 5.834197 17 6 0 -2.148906 7.404755 8.102385 18 6 0 -0.857515 7.029934 7.813585 19 6 0 2.815031 4.501890 11.353708 20 6 0 0.081603 6.383874 8.731777 21 6 0 -0.221877 6.229781 10.094169 22 6 0 0.667482 5.613656 10.956324 23 6 0 1.895368 5.135170 10.470374 24 6 0 2.211491 5.286000 9.111564 25 6 0 1.312333 5.903120 8.258056 26 6 0 0.145435 9.638753 2.783706 27 6 0 1.231826 9.273539 1.987094 28 6 0 1.330653 9.754606 0.690348 29 6 0 0.382530 10.600115 0.134210 30 6 0 -0.703057 10.975198 0.918484 31 6 0 -0.799225 10.492969 2.213517 32 1 0 4.083209 12.159780 5.117333 33 1 0 0.206676 12.769637 3.731276 34 1 0 1.016070 7.906197 5.317664 35 1 0 -2.120429 8.937903 4.141715 36 1 0 -2.700378 7.282691 9.023457 37 1 0 -1.160844 6.604610 10.489164 38 1 0 0.423607 5.501978 12.007302 39 1 0 3.159274 4.916399 8.734852 40 1 0 1.554146 6.014206 7.206677 41 1 0 1.995137 8.618643 2.387733 42 1 0 0.495555 10.955756 -0.883282 43 1 0 -1.472117 11.638901 0.540354 44 1 0 -0.931658 10.895212 5.109494 45 1 0 0.092495 9.974236 6.222930 46 1 0 -0.398464 6.445933 3.699731 47 1 0 -2.170216 6.478483 3.637799 48 1 0 -1.226152 7.375867 2.438845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796502 0.000000 3 F 8.694883 5.428200 0.000000 4 O 4.659105 4.236762 4.794269 0.000000 5 N 5.372690 3.588462 5.525600 2.970017 0.000000 6 N 6.122438 4.879280 5.736662 3.083925 1.358690 7 N 7.523942 4.782535 5.493315 4.711816 2.198888 8 N 2.567070 5.246106 7.464948 2.828576 4.536268 9 N 9.350903 12.667160 13.335089 9.100076 10.480378 10 C 7.322354 5.386187 5.679220 4.158257 2.082791 11 C 6.360638 3.536812 5.370970 4.046127 1.349554 12 C 3.958913 2.964634 5.848329 2.423882 1.446263 13 C 3.992179 2.870781 4.884180 1.409668 2.495618 14 C 2.847404 3.030334 5.868796 2.443356 3.840612 15 C 3.780605 3.907655 5.592557 2.919474 5.039719 16 C 1.742812 4.189961 7.173564 2.967610 4.307379 17 C 1.712388 6.222633 9.543301 5.015238 5.938455 18 C 2.547304 6.286213 8.832578 4.132175 5.466529 19 C 8.184583 11.541254 12.417271 8.060166 9.463831 20 C 3.980014 7.579555 9.568143 4.823010 6.250507 21 C 4.688355 8.680721 10.944873 6.174832 7.307846 22 C 6.063371 9.911283 11.766311 7.062803 8.248171 23 C 6.765806 10.183410 11.361973 6.850282 8.280540 24 C 6.302616 9.268368 10.043103 5.662270 7.365536 25 C 4.990927 7.941925 9.077265 4.516115 6.300465 26 C 5.208557 2.375499 3.628256 2.353802 2.890834 27 C 6.392611 3.626823 2.350747 2.644754 3.596248 28 C 7.551577 4.080737 1.347504 4.030312 4.549756 29 C 7.773463 3.621651 2.354645 4.943596 4.935652 30 C 6.837811 2.349741 3.612056 4.794071 4.442727 31 C 5.516809 1.360555 4.068064 3.680479 3.433803 32 H 8.216558 6.445080 6.108861 4.840033 3.124390 33 H 6.339066 2.889833 5.528235 4.583606 2.134682 34 H 4.161316 4.772788 5.739674 0.973943 3.386551 35 H 2.826176 2.304508 6.177634 3.359692 4.056825 36 H 2.444124 7.108408 10.618835 6.075744 6.834953 37 H 4.402232 8.694280 11.468518 6.691949 7.570472 38 H 6.755405 10.777784 12.823847 8.097066 9.124586 39 H 7.132987 9.711509 9.890646 5.828580 7.672070 40 H 4.942260 7.317048 8.049669 3.621989 5.733799 41 H 6.558967 4.515983 2.590684 2.250136 3.814389 42 H 8.805551 4.509981 2.596881 5.987327 5.894122 43 H 7.262924 2.561814 4.511610 5.762708 5.132252 44 H 3.761670 2.338514 6.323871 3.364864 2.061918 45 H 3.545664 3.910991 6.711387 2.626440 2.061692 46 H 4.272561 4.745710 5.524226 2.582888 5.210413 47 H 3.583148 4.484251 6.548869 3.917816 5.950773 48 H 4.669692 3.619356 4.830960 3.286075 5.194361 6 7 8 9 10 6 N 0.000000 7 N 2.276545 0.000000 8 N 4.788920 6.688137 0.000000 9 N 9.759885 12.002118 7.631945 0.000000 10 C 1.326525 1.359368 6.098665 10.792236 0.000000 11 C 2.214690 1.323048 5.798439 11.777187 2.083829 12 C 2.446381 3.604191 3.347586 10.025938 3.475145 13 C 3.222854 4.402978 2.989982 10.048802 4.225731 14 C 4.646341 5.844841 2.474542 10.051023 5.722136 15 C 5.699492 6.879183 3.143551 10.332303 6.720980 16 C 4.921092 6.483183 1.307268 8.893735 6.156493 17 C 6.355989 8.110693 2.311472 7.761516 7.641401 18 C 5.645400 7.615703 1.378988 6.862332 6.968375 19 C 8.820764 11.078814 6.480259 1.169262 9.912238 20 C 6.126135 8.276385 2.457931 5.398684 7.429065 21 C 7.160563 9.289822 3.740458 4.834755 8.430319 22 C 7.909877 10.108147 4.881472 3.514364 9.126118 23 C 7.761987 10.024007 5.088647 2.593025 8.930653 24 C 6.818157 9.093054 4.238711 3.514693 7.990824 25 C 5.940045 8.180283 2.855167 4.836303 7.193554 26 C 3.717485 4.157862 4.447651 11.407610 4.319003 27 C 4.030338 4.370823 5.225747 11.632593 4.416887 28 C 5.021274 4.789833 6.573963 12.963108 5.101834 29 C 5.672860 5.024801 7.235881 14.022903 5.657358 30 C 5.452065 4.830241 6.701002 13.846542 5.575335 31 C 4.535448 4.394063 5.368399 12.602240 4.937240 32 H 2.100431 2.148971 6.800163 10.752074 1.081429 33 H 3.241675 2.153672 6.172069 12.578774 3.146022 34 H 3.395835 5.297998 2.001652 8.224405 4.615595 35 H 5.096954 5.952781 3.325144 10.952125 6.060817 36 H 7.232441 8.971265 3.355004 7.717235 8.500219 37 H 7.572650 9.587574 4.089808 5.638455 8.835970 38 H 8.795649 10.957865 5.844207 3.495580 9.986450 39 H 6.992582 9.250455 4.874474 3.496479 8.082436 40 H 5.375726 7.578225 2.494483 5.651118 6.612053 41 H 3.905625 4.652930 4.986313 10.858246 4.383627 42 H 6.588265 5.703553 8.310431 15.036972 6.426750 43 H 6.239479 5.387600 7.453163 14.737647 6.293387 44 H 3.293359 3.936420 3.885354 10.799918 4.124567 45 H 2.605431 4.221127 2.743523 9.071881 3.817096 46 H 5.617370 7.024857 2.948891 9.593501 6.674245 47 H 6.657913 7.857286 3.448255 10.509115 7.720784 48 H 5.924142 6.790297 4.151699 11.289752 6.784609 11 12 13 14 15 11 C 0.000000 12 C 2.519411 0.000000 13 C 3.413405 1.551373 0.000000 14 C 4.728371 2.539012 1.564735 0.000000 15 C 5.859682 3.903363 2.550169 1.527740 0.000000 16 C 5.411457 2.915677 2.514569 1.500039 2.485210 17 C 7.108854 4.660194 4.784562 3.907684 4.708921 18 C 6.747084 4.309044 4.266709 3.664124 4.344520 19 C 10.778468 8.938890 8.956993 8.913402 9.227054 20 C 7.585077 5.307709 5.292520 4.924479 5.457626 21 C 8.619746 6.398923 6.565734 6.147500 6.740795 22 C 9.570826 7.480986 7.635070 7.344210 7.851213 23 C 9.614347 7.647981 7.658348 7.541142 7.905988 24 C 8.700638 6.764350 6.602271 6.587222 6.849408 25 C 7.647486 5.548572 5.336066 5.223772 5.547199 26 C 3.238382 2.519393 1.519544 2.532898 3.011457 27 C 3.826058 3.599936 2.533761 3.610983 3.651809 28 C 4.399066 4.735316 3.805926 4.759730 4.665047 29 C 4.505310 5.084613 4.347851 5.121925 5.138604 30 C 4.007321 4.384065 3.843333 4.428562 4.705500 31 C 3.341549 3.095350 2.554336 3.133766 3.678716 32 H 3.127796 4.463540 5.129106 6.639161 7.559124 33 H 1.081866 2.841993 3.662417 4.755496 5.888034 34 H 4.616423 2.641133 1.926043 2.494575 3.041349 35 H 4.718333 2.759974 2.165310 1.094286 2.151402 36 H 7.979750 5.597248 5.835298 4.943940 5.721240 37 H 8.831420 6.583070 6.872162 6.320323 7.017069 38 H 10.425249 8.365324 8.609187 8.279307 8.825957 39 H 8.974423 7.204400 6.932371 7.060265 7.195148 40 H 7.057336 5.017379 4.587879 4.590305 4.786011 41 H 4.279152 3.851084 2.732161 3.849800 3.773400 42 H 5.322525 6.131940 5.431343 6.172702 6.106291 43 H 4.540912 5.055809 4.690909 5.108826 5.437952 44 H 2.676067 1.091850 2.190632 2.712017 4.164146 45 H 3.300494 1.092531 2.172887 2.825174 4.211288 46 H 6.147394 4.195716 2.780376 2.165121 1.092462 47 H 6.776255 4.702671 3.506366 2.169744 1.092240 48 H 5.800154 4.236024 2.805412 2.169305 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429887 0.000000 18 C 2.226680 1.375349 0.000000 19 C 7.733884 6.605936 5.693072 0.000000 20 C 3.590296 2.532489 1.463698 4.229422 0.000000 21 C 4.723142 3.010184 2.499068 3.714143 1.404264 22 C 5.977626 4.391474 3.769385 2.450695 2.425922 23 C 6.326201 5.207162 4.269312 1.423763 2.805659 24 C 5.536936 4.951830 3.760964 2.450775 2.426105 25 C 4.153171 3.776151 2.485056 3.715455 1.403650 26 C 3.852538 6.208308 5.754262 10.342100 6.780697 27 C 4.875044 7.233152 6.583853 10.630552 7.427242 28 C 6.126154 8.518652 7.934257 11.979217 8.808323 29 C 6.567184 8.950436 8.559014 12.999329 9.580470 30 C 5.852301 8.151502 7.945527 12.773980 9.096345 31 C 4.507173 6.785091 6.584586 11.510819 7.755529 32 H 7.006786 8.388090 7.615501 9.957104 7.901781 33 H 5.564323 7.310084 7.123339 11.543857 8.111636 34 H 2.489473 4.245373 3.241571 7.159566 3.853163 35 H 2.114915 4.247148 4.326422 9.800501 5.695672 36 H 3.488744 1.080461 2.218968 6.601717 2.938090 37 H 4.833760 2.704295 2.726101 4.580006 2.163518 38 H 6.867587 5.048441 4.643617 2.673251 3.409365 39 H 6.177837 5.896499 4.631453 2.673710 3.409626 40 H 3.769583 4.055676 2.686289 4.590730 2.151968 41 H 4.907021 7.162672 6.332575 9.899929 6.993047 42 H 7.631708 10.017235 9.637343 14.027697 10.654709 43 H 6.492109 8.693121 8.632509 13.647167 9.855393 44 H 3.137949 4.756299 4.717837 9.690327 5.873653 45 H 2.610861 3.893387 3.478739 7.980204 4.380084 46 H 2.767271 4.833916 4.180380 8.525797 5.055274 47 H 2.712216 4.559711 4.411856 9.396535 5.570301 48 H 3.438177 5.738292 5.398463 10.201259 6.503481 21 22 23 24 25 21 C 0.000000 22 C 1.383431 0.000000 23 C 2.412972 1.404565 0.000000 24 C 2.788820 2.427851 1.403228 0.000000 25 C 2.414916 2.789314 2.413302 1.384846 0.000000 26 C 8.074582 9.125000 9.079063 7.953416 6.729421 27 C 8.780796 9.703624 9.462158 8.223034 7.119773 28 C 10.162017 11.089524 10.830836 9.573986 8.491436 29 C 10.893388 11.919066 11.789427 10.591403 9.429908 30 C 10.341359 11.462231 11.493317 10.391734 9.146425 31 C 8.978461 10.119071 10.205025 9.152048 7.877934 32 H 8.858191 9.413435 9.098727 8.167378 7.529123 33 H 9.134538 10.179476 10.322414 9.432477 8.298390 34 H 5.211323 6.096864 5.916264 4.763207 3.570153 35 H 6.809562 8.078488 8.404721 7.536665 6.159385 36 H 2.897933 4.226599 5.275065 5.302924 4.311718 37 H 1.085438 2.131432 3.391171 3.874165 3.403900 38 H 2.146258 1.084666 2.159346 3.410055 3.873964 39 H 3.873615 3.410298 2.158090 1.084808 2.147590 40 H 3.396813 3.873818 3.397184 2.142658 1.084533 41 H 8.367256 9.176785 8.801911 7.507545 6.503921 42 H 11.973052 12.990145 12.835272 11.618413 10.476656 43 H 11.049754 12.221861 12.338710 11.286893 10.010758 44 H 6.864183 8.039745 8.361172 7.573586 6.314263 45 H 5.395023 6.461447 6.686382 5.900332 4.712084 46 H 6.400526 7.381536 7.267831 6.119252 4.898959 47 H 6.748525 7.896915 8.063346 7.112206 5.814290 48 H 7.805515 8.901612 8.903374 7.791670 6.517370 26 27 28 29 30 26 C 0.000000 27 C 1.395787 0.000000 28 C 2.408384 1.386630 0.000000 29 C 2.828474 2.431931 1.386763 0.000000 30 C 2.446442 2.789506 2.382827 1.390780 0.000000 31 C 1.395415 2.379800 2.720590 2.394064 1.385245 32 H 5.225654 5.124371 5.741047 6.399930 6.476258 33 H 3.271708 4.039283 4.427299 4.204359 3.458240 34 H 3.190721 3.606781 4.992758 5.875948 5.632668 35 H 2.733041 3.999082 4.948627 5.008777 4.068013 36 H 7.251494 8.302777 9.581246 9.976389 9.127677 37 H 8.383702 9.226768 10.589940 11.205853 10.531359 38 H 10.112616 10.736967 12.123573 12.921416 12.417221 39 H 8.173126 8.260264 9.563794 10.676422 10.617074 40 H 5.889353 6.162076 7.516853 8.510172 8.321525 41 H 2.149144 1.082609 2.147805 3.406626 3.871988 42 H 3.912018 3.407493 2.148595 1.083764 2.164118 43 H 3.413165 3.872893 3.380619 2.164196 1.083945 44 H 2.854489 4.130360 5.093907 5.154379 4.198003 45 H 3.455953 4.441999 5.673688 6.127671 5.456370 46 H 3.365861 3.685963 4.795159 5.529930 5.323753 47 H 4.009865 4.702239 5.628191 5.981597 5.455976 48 H 2.668489 3.137977 3.905496 4.277263 3.942120 31 32 33 34 35 31 C 0.000000 32 H 5.920184 0.000000 33 H 2.915244 4.161801 0.000000 34 H 4.429719 5.247899 5.179266 0.000000 35 H 2.807446 7.058148 4.501785 3.504982 0.000000 36 H 7.765020 9.222844 8.158721 5.285230 5.187241 37 H 9.150761 9.338981 9.249147 5.759991 6.830459 38 H 11.059996 10.256251 11.016285 7.133200 8.952383 39 H 9.449638 8.149028 9.768672 5.020895 8.071225 40 H 7.108397 6.966319 7.715565 2.727182 5.607539 41 H 3.369259 4.934614 4.715342 3.170276 4.485116 42 H 3.388332 7.094246 4.966665 6.929825 6.013792 43 H 2.136684 7.216765 3.778742 6.553384 4.548131 44 H 2.926777 5.171855 2.590128 3.573680 2.486129 45 H 4.140004 4.682387 3.746417 2.439116 3.209747 46 H 4.329889 7.398854 6.352670 2.598265 3.061115 47 H 4.474851 8.577382 6.725844 3.874627 2.511007 48 H 3.154261 7.632133 5.728537 3.687331 2.477792 36 37 38 39 40 36 H 0.000000 37 H 2.231201 0.000000 38 H 4.672639 2.455814 0.000000 39 H 6.325991 4.958940 4.305311 0.000000 40 H 4.796949 4.300520 4.958477 2.473244 0.000000 41 H 8.238050 8.924670 10.233251 7.439607 5.495433 42 H 11.038517 12.288558 13.997000 11.665236 9.538708 43 H 9.615000 11.154362 13.143305 11.566832 9.232297 44 H 5.612288 6.884957 8.860218 8.100935 5.865289 45 H 4.784089 5.579068 7.319132 6.426243 4.334284 46 H 5.860122 6.833944 8.401344 6.352119 4.037046 47 H 5.471118 6.926467 8.816465 7.538138 5.179123 48 H 6.748269 8.087443 9.888808 8.057335 5.684751 41 42 43 44 45 41 H 0.000000 42 H 4.290732 0.000000 43 H 4.955463 2.522927 0.000000 44 H 4.599661 6.160679 4.660709 0.000000 45 H 4.490703 7.184990 6.124605 1.771108 0.000000 46 H 3.488744 6.491670 6.172626 4.697639 4.365374 47 H 4.846970 6.898730 6.058995 4.817407 4.901332 48 H 3.453087 5.178456 4.673139 4.427741 4.775945 46 47 48 46 H 0.000000 47 H 1.773133 0.000000 48 H 1.771914 1.770323 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): 0.2406802 0.0700569 0.0646789 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 3124.0487271219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.024741 -0.004028 0.000416 Rot= 1.000000 -0.000070 -0.000013 -0.000797 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1681. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 1502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1681. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2784 2669. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28767251 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 0.000032667 -0.000005644 -0.000064420 2 9 0.000207316 0.000184764 -0.000105881 3 9 0.000061842 -0.000032889 -0.000065489 4 8 0.000009098 0.000073653 -0.000087845 5 7 0.000012941 -0.000294448 -0.000085737 6 7 0.000097783 0.000183113 0.000153505 7 7 -0.000077959 0.000034169 -0.000096231 8 7 -0.000102179 0.000131077 0.000008885 9 7 -0.000079060 0.000033084 -0.000034989 10 6 -0.000045853 -0.000085466 -0.000087439 11 6 -0.000060259 -0.000107887 -0.000015130 12 6 0.000103855 -0.000168293 -0.000157994 13 6 -0.000299203 -0.000034806 0.000072278 14 6 0.000286326 0.000359972 0.000154263 15 6 -0.000064348 -0.000048807 0.000010648 16 6 -0.000053879 -0.000121221 0.000022242 17 6 -0.000032742 -0.000066480 -0.000034435 18 6 0.000075737 -0.000045173 0.000055735 19 6 0.000146328 -0.000054612 0.000036827 20 6 0.000020464 -0.000027084 -0.000020462 21 6 0.000020208 0.000004566 -0.000037225 22 6 0.000027504 -0.000010378 -0.000088010 23 6 -0.000039318 0.000010208 0.000029376 24 6 -0.000034049 0.000003737 0.000044848 25 6 -0.000081577 0.000018880 0.000013004 26 6 -0.000031518 0.000036846 0.000059902 27 6 0.000151559 0.000059220 0.000102643 28 6 -0.000176356 0.000089869 0.000095369 29 6 0.000119811 -0.000026062 -0.000074037 30 6 0.000018233 -0.000052968 0.000064219 31 6 -0.000147806 -0.000101986 0.000011234 32 1 0.000005173 0.000008581 0.000011578 33 1 -0.000119495 0.000054225 0.000112381 34 1 -0.000024028 -0.000059600 0.000034932 35 1 -0.000026750 0.000021437 -0.000022218 36 1 0.000016049 0.000019692 0.000004061 37 1 0.000001689 0.000019129 0.000020043 38 1 0.000010992 -0.000004396 0.000015466 39 1 0.000008877 -0.000002475 -0.000001652 40 1 0.000035300 0.000009217 0.000000475 41 1 -0.000025162 0.000002951 0.000002000 42 1 -0.000016803 0.000006942 0.000016585 43 1 -0.000014388 0.000002715 -0.000005075 44 1 -0.000010754 0.000091588 -0.000071746 45 1 0.000068805 -0.000068141 -0.000007117 46 1 0.000033562 0.000004903 0.000006145 47 1 -0.000004918 -0.000018288 0.000012812 48 1 -0.000003715 -0.000027436 -0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359972 RMS 0.000086174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688498 RMS 0.000101504 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 6 7 8 9 10 11 12 13 14 15 16 DE= 5.14D-05 DEPred=-2.24D-05 R=-2.30D+00 Trust test=-2.30D+00 RLast= 2.14D-01 DXMaxT set to 2.03D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- -0.02649 0.00001 0.00204 0.00397 0.00639 Eigenvalues --- 0.00806 0.01081 0.01235 0.01364 0.01454 Eigenvalues --- 0.01635 0.01777 0.01807 0.01875 0.02042 Eigenvalues --- 0.02059 0.02100 0.02115 0.02133 0.02137 Eigenvalues --- 0.02172 0.02176 0.02184 0.02203 0.02208 Eigenvalues --- 0.02214 0.02227 0.02230 0.02249 0.02250 Eigenvalues --- 0.02259 0.02264 0.02363 0.02411 0.02486 Eigenvalues --- 0.02545 0.03505 0.03861 0.04497 0.04792 Eigenvalues --- 0.05365 0.05554 0.05628 0.05703 0.05855 Eigenvalues --- 0.06803 0.06985 0.07901 0.09585 0.12887 Eigenvalues --- 0.15373 0.15677 0.15973 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16013 0.16019 0.16122 0.16349 0.16898 Eigenvalues --- 0.18339 0.19141 0.21033 0.21780 0.22038 Eigenvalues --- 0.22355 0.22666 0.23286 0.23446 0.23714 Eigenvalues --- 0.23765 0.24540 0.24882 0.24942 0.24958 Eigenvalues --- 0.24998 0.25052 0.25477 0.25641 0.26437 Eigenvalues --- 0.27853 0.28784 0.29505 0.30181 0.30387 Eigenvalues --- 0.31992 0.32905 0.33589 0.34185 0.34454 Eigenvalues --- 0.34519 0.34649 0.34665 0.34873 0.35259 Eigenvalues --- 0.35394 0.35441 0.35454 0.35484 0.35526 Eigenvalues --- 0.35679 0.35697 0.35934 0.36186 0.36625 Eigenvalues --- 0.38554 0.38655 0.41448 0.41909 0.42279 Eigenvalues --- 0.43037 0.44008 0.44032 0.45153 0.46549 Eigenvalues --- 0.46643 0.46687 0.46945 0.47163 0.47480 Eigenvalues --- 0.47738 0.48109 0.48443 0.50091 0.51247 Eigenvalues --- 0.53069 0.54021 0.55055 0.58644 0.60662 Eigenvalues --- 0.62962 0.64098 1.22409 Eigenvalue 2 is 7.07D-06 Eigenvector: D16 D15 D14 D19 D18 1 0.41756 0.40661 0.40240 0.21246 0.20151 D17 D13 D65 D67 D12 1 0.19730 0.18355 0.17008 0.16962 0.16696 Use linear search instead of GDIIS. RFO step: Lambda=-2.64937396D-02 EMin=-2.64916028D-02 I= 1 Eig= -2.65D-02 Dot1= -1.21D-04 I= 1 Stepn= -5.08D-01 RXN= 5.08D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.21D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.08D-01 in eigenvector direction(s). Step.Grad= -1.64D-04. Quartic linear search produced a step of -0.93109. Maximum step size ( 0.203) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17630229 RMS(Int)= 0.00967231 Iteration 2 RMS(Cart)= 0.02004923 RMS(Int)= 0.00141130 Iteration 3 RMS(Cart)= 0.00139292 RMS(Int)= 0.00022871 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00022871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29344 -0.00007 -0.00045 -0.00915 -0.00955 3.28388 R2 3.23594 0.00004 0.00011 0.01500 0.01509 3.25103 R3 2.57108 -0.00017 0.00085 0.00921 0.01006 2.58114 R4 2.54641 0.00010 -0.00037 -0.01790 -0.01827 2.52814 R5 2.66389 -0.00003 -0.00018 -0.01149 -0.01166 2.65222 R6 1.84049 0.00006 -0.00024 -0.00687 -0.00712 1.83337 R7 2.56755 0.00003 -0.00055 -0.01138 -0.01192 2.55563 R8 2.55029 -0.00011 0.00025 0.01531 0.01549 2.56578 R9 2.73304 -0.00027 -0.00071 -0.03304 -0.03375 2.69929 R10 2.50677 0.00003 0.00033 0.00039 0.00079 2.50756 R11 2.56883 0.00008 0.00002 -0.00531 -0.00525 2.56358 R12 2.50020 -0.00009 -0.00040 -0.02984 -0.03029 2.46991 R13 2.47038 -0.00008 0.00036 -0.00988 -0.00948 2.46090 R14 2.60591 -0.00002 -0.00014 -0.01171 -0.01187 2.59404 R15 2.20959 -0.00009 0.00004 -0.00745 -0.00741 2.20217 R16 2.04361 0.00001 -0.00005 -0.00324 -0.00329 2.04031 R17 2.04443 0.00007 -0.00008 0.00709 0.00701 2.05144 R18 2.93167 -0.00042 0.00091 -0.02657 -0.02565 2.90602 R19 2.06330 0.00006 -0.00029 0.00596 0.00567 2.06897 R20 2.06458 0.00002 0.00017 0.01179 0.01197 2.07655 R21 2.95692 -0.00023 0.00165 -0.06065 -0.05900 2.89792 R22 2.87152 -0.00003 -0.00017 0.00060 0.00043 2.87195 R23 2.88701 0.00006 -0.00050 0.00338 0.00288 2.88989 R24 2.83466 0.00000 -0.00020 -0.03204 -0.03224 2.80243 R25 2.06790 0.00004 0.00017 0.02159 0.02176 2.08966 R26 2.06445 0.00003 -0.00014 -0.00024 -0.00037 2.06408 R27 2.06403 0.00001 -0.00001 0.00606 0.00605 2.07008 R28 2.06554 0.00000 -0.00005 -0.00249 -0.00254 2.06300 R29 2.59903 0.00002 0.00006 0.00667 0.00667 2.60571 R30 2.04177 -0.00001 -0.00002 -0.00173 -0.00175 2.04002 R31 2.76599 -0.00000 0.00018 0.00243 0.00261 2.76860 R32 2.69052 0.00005 -0.00006 0.01813 0.01807 2.70859 R33 2.65367 -0.00003 -0.00006 -0.01325 -0.01332 2.64036 R34 2.65251 -0.00005 0.00004 -0.01752 -0.01748 2.63503 R35 2.61431 0.00001 0.00005 0.00601 0.00605 2.62036 R36 2.05118 0.00001 -0.00002 0.00716 0.00714 2.05832 R37 2.65424 -0.00004 -0.00002 -0.01295 -0.01296 2.64128 R38 2.04972 0.00001 -0.00003 0.00201 0.00198 2.05170 R39 2.65172 -0.00004 0.00000 -0.01226 -0.01225 2.63947 R40 2.61698 0.00002 0.00003 0.00697 0.00701 2.62399 R41 2.04999 0.00001 -0.00003 -0.00002 -0.00005 2.04994 R42 2.04947 0.00001 -0.00001 0.00137 0.00136 2.05083 R43 2.63765 0.00001 -0.00004 -0.00398 -0.00400 2.63365 R44 2.63695 0.00004 -0.00054 0.00083 0.00033 2.63728 R45 2.62035 -0.00003 0.00007 0.00024 0.00027 2.62062 R46 2.04584 -0.00002 0.00004 -0.00322 -0.00318 2.04265 R47 2.62060 -0.00011 0.00019 -0.00463 -0.00448 2.61612 R48 2.62819 0.00002 -0.00010 0.00488 0.00476 2.63295 R49 2.04802 -0.00001 0.00005 -0.00096 -0.00091 2.04711 R50 2.61773 -0.00001 -0.00012 -0.00306 -0.00315 2.61459 R51 2.04836 0.00001 -0.00001 0.00332 0.00331 2.05167 A1 1.55985 -0.00001 -0.00004 -0.02160 -0.02158 1.53827 A2 1.85651 0.00001 0.00009 0.04783 0.04792 1.90444 A3 1.91500 0.00009 0.00028 0.01885 0.01903 1.93404 A4 2.11867 0.00060 0.00324 0.00078 0.00405 2.12272 A5 2.24419 -0.00069 -0.00422 -0.01715 -0.02140 2.22278 A6 1.77538 -0.00013 -0.00049 -0.04202 -0.04243 1.73295 A7 1.77914 -0.00006 -0.00037 -0.02311 -0.02355 1.75559 A8 1.95385 0.00007 -0.00021 -0.00088 -0.00104 1.95281 A9 2.02277 0.00006 0.00044 0.04321 0.04370 2.06647 A10 2.11387 -0.00003 -0.00022 -0.02344 -0.02370 2.09017 A11 2.14651 -0.00003 -0.00022 -0.01984 -0.02009 2.12642 A12 1.93240 0.00004 0.00012 0.00333 0.00330 1.93570 A13 2.13648 -0.00009 -0.00175 0.01045 0.00873 2.14521 A14 2.21420 0.00005 0.00166 -0.01363 -0.01193 2.20227 A15 1.96649 -0.00012 0.00189 0.00209 0.00397 1.97047 A16 1.88221 -0.00018 -0.00468 -0.01479 -0.01946 1.86276 A17 1.88121 0.00022 0.00511 -0.00033 0.00480 1.88601 A18 1.93287 0.00007 0.00006 0.00405 0.00409 1.93696 A19 1.90785 -0.00003 -0.00172 -0.01013 -0.01184 1.89601 A20 1.89105 0.00004 -0.00062 0.01992 0.01935 1.91040 A21 1.91630 0.00010 0.00056 -0.03123 -0.03143 1.88486 A22 1.92604 -0.00000 -0.00051 -0.01658 -0.01752 1.90852 A23 1.86547 -0.00017 0.00025 0.01905 0.01949 1.88496 A24 1.90476 -0.00010 -0.00130 -0.00703 -0.00876 1.89600 A25 1.92416 -0.00008 0.00281 0.04894 0.05191 1.97607 A26 1.92697 0.00025 -0.00175 -0.01278 -0.01450 1.91247 A27 1.93902 -0.00002 0.00019 0.00611 0.00455 1.94358 A28 1.92417 0.00016 -0.00257 -0.05846 -0.06139 1.86278 A29 1.88019 -0.00002 -0.00061 0.00908 0.00901 1.88920 A30 1.92557 -0.00016 0.00172 -0.02380 -0.02315 1.90243 A31 1.90510 0.00004 0.00055 0.02214 0.02263 1.92774 A32 1.88842 0.00001 0.00071 0.04790 0.04897 1.93739 A33 1.92581 -0.00004 0.00043 -0.01022 -0.00980 1.91601 A34 1.93245 0.00000 -0.00016 0.01163 0.01145 1.94390 A35 1.93100 0.00005 -0.00041 0.00139 0.00092 1.93192 A36 1.89382 0.00001 -0.00003 -0.00085 -0.00085 1.89296 A37 1.89089 -0.00001 -0.00004 -0.00774 -0.00783 1.88306 A38 1.88869 -0.00001 0.00021 0.00565 0.00580 1.89449 A39 1.98731 -0.00000 0.00020 0.02171 0.02188 2.00919 A40 2.14050 0.00003 0.00166 0.02907 0.03055 2.17105 A41 2.15537 -0.00002 -0.00188 -0.05080 -0.05284 2.10254 A42 1.93207 0.00001 -0.00002 0.01429 0.01420 1.94626 A43 2.10187 0.00000 -0.00017 -0.00400 -0.00414 2.09773 A44 2.24909 -0.00001 0.00019 -0.01019 -0.00997 2.23912 A45 1.99166 -0.00007 0.00006 -0.01345 -0.01347 1.97819 A46 2.08839 0.00001 -0.00007 -0.00111 -0.00117 2.08722 A47 2.20310 0.00006 0.00002 0.01463 0.01466 2.21776 A48 2.11575 0.00002 0.00005 0.01282 0.01288 2.12863 A49 2.09674 0.00001 -0.00005 -0.00019 -0.00023 2.09651 A50 2.07069 -0.00003 -0.00000 -0.01263 -0.01266 2.05804 A51 2.11129 0.00000 0.00005 0.00458 0.00461 2.11589 A52 2.09683 0.00001 -0.00012 -0.00966 -0.00978 2.08705 A53 2.07502 -0.00001 0.00007 0.00502 0.00509 2.08010 A54 2.09221 0.00004 -0.00005 0.01549 0.01545 2.10765 A55 2.10036 -0.00001 0.00008 0.00788 0.00796 2.10832 A56 2.09061 -0.00003 -0.00003 -0.02338 -0.02342 2.06719 A57 2.09620 0.00004 -0.00005 0.02438 0.02431 2.12051 A58 2.09795 0.00001 0.00003 0.00353 0.00356 2.10151 A59 2.08904 -0.00005 0.00002 -0.02791 -0.02787 2.06117 A60 2.09259 0.00003 0.00002 0.01835 0.01838 2.11097 A61 2.09033 -0.00002 -0.00016 -0.02224 -0.02241 2.06792 A62 2.10026 -0.00001 0.00014 0.00390 0.00403 2.10430 A63 2.11055 0.00001 -0.00004 0.00210 0.00205 2.11259 A64 2.08012 0.00002 -0.00033 -0.01294 -0.01328 2.06684 A65 2.09250 -0.00003 0.00037 0.01088 0.01125 2.10375 A66 2.10580 -0.00042 0.00049 -0.01286 -0.01254 2.09326 A67 2.13520 0.00046 -0.00035 0.00802 0.00750 2.14269 A68 2.04191 -0.00005 -0.00009 0.00540 0.00532 2.04723 A69 2.09258 0.00004 -0.00006 -0.00070 -0.00076 2.09182 A70 2.08961 -0.00003 0.00004 -0.00614 -0.00615 2.08346 A71 2.10098 -0.00000 0.00002 0.00678 0.00675 2.10774 A72 2.06955 -0.00001 0.00009 0.00602 0.00611 2.07566 A73 2.07498 -0.00003 0.00004 -0.00544 -0.00540 2.06958 A74 2.13866 0.00003 -0.00013 -0.00058 -0.00074 2.13792 A75 2.06230 -0.00005 0.00018 -0.00088 -0.00072 2.06158 A76 2.10051 0.00004 -0.00030 -0.00441 -0.00471 2.09580 A77 2.12038 0.00001 0.00011 0.00532 0.00542 2.12580 A78 2.08001 0.00007 -0.00041 0.00363 0.00329 2.08330 A79 2.12025 -0.00003 0.00022 0.00463 0.00479 2.12505 A80 2.08291 -0.00003 0.00019 -0.00822 -0.00809 2.07483 A81 2.07810 0.00016 -0.00078 0.00909 0.00798 2.08608 A82 2.05398 -0.00012 0.00025 -0.00144 -0.00153 2.05245 A83 2.15090 -0.00004 0.00050 -0.00681 -0.00644 2.14446 A84 3.14185 -0.00007 0.00013 -0.34334 -0.34320 2.79865 A85 3.14166 0.00002 0.00734 -0.04656 -0.03922 3.10244 D1 0.00023 -0.00003 -0.00246 -0.00595 -0.00851 -0.00828 D2 -3.14023 -0.00005 0.00328 0.01694 0.02115 -3.11908 D3 0.00421 0.00002 0.00229 -0.00024 0.00213 0.00634 D4 -3.11989 -0.00000 0.00197 -0.00584 -0.00391 -3.12379 D5 1.23050 0.00005 0.00007 -0.03517 -0.03471 1.19579 D6 -0.86981 0.00011 0.00165 0.00407 0.00538 -0.86443 D7 -2.96567 -0.00009 0.00389 0.01736 0.02120 -2.94447 D8 0.01074 -0.00008 0.00133 -0.02011 -0.01858 -0.00785 D9 3.05066 -0.00012 -0.00533 0.00252 -0.00223 3.04844 D10 -0.01282 0.00007 -0.00093 0.01919 0.01858 0.00576 D11 -3.14021 0.00011 -0.00270 0.00782 0.00519 -3.13502 D12 -3.04336 0.00001 0.00572 -0.00712 -0.00108 -3.04443 D13 0.11244 0.00005 0.00395 -0.01850 -0.01447 0.09797 D14 -1.39498 -0.00003 0.04703 -0.02098 0.02610 -1.36888 D15 2.74966 0.00007 0.04901 -0.01708 0.03195 2.78161 D16 0.71146 0.00000 0.04952 -0.03257 0.01701 0.72847 D17 1.62410 -0.00001 0.03944 0.00885 0.04825 1.67235 D18 -0.51445 0.00010 0.04142 0.01274 0.05410 -0.46034 D19 -2.55265 0.00003 0.04193 -0.00274 0.03916 -2.51349 D20 -0.00572 0.00006 -0.00139 0.01518 0.01389 0.00817 D21 3.12737 0.00001 -0.00029 0.00606 0.00574 3.13311 D22 -0.00155 -0.00002 0.00087 -0.00420 -0.00352 -0.00507 D23 -3.13446 0.00003 -0.00025 0.00511 0.00482 -3.12964 D24 0.00851 -0.00003 0.00007 -0.00931 -0.00914 -0.00063 D25 3.13511 -0.00008 0.00191 0.00294 0.00500 3.14012 D26 -0.00463 0.00003 0.00189 0.01040 0.01244 0.00781 D27 3.13583 0.00005 -0.00388 -0.01265 -0.01590 3.11992 D28 0.00805 -0.00001 -0.00007 -0.01081 -0.01070 -0.00265 D29 -3.14088 -0.00002 0.00046 -0.00091 -0.00047 -3.14135 D30 1.16181 0.00021 0.05594 0.05557 0.11118 1.27298 D31 -3.00821 0.00021 0.05484 0.01130 0.06624 -2.94197 D32 -0.88896 0.00041 0.05360 0.02187 0.07572 -0.81324 D33 -3.01154 -0.00004 0.05127 0.04089 0.09183 -2.91972 D34 -0.89837 -0.00004 0.05017 -0.00338 0.04689 -0.85148 D35 1.22088 0.00015 0.04893 0.00719 0.05636 1.27724 D36 -0.92930 0.00003 0.04946 0.06156 0.11068 -0.81862 D37 1.18387 0.00003 0.04836 0.01729 0.06574 1.24961 D38 -2.98007 0.00023 0.04712 0.02785 0.07522 -2.90485 D39 -0.99834 0.00008 0.00810 -0.01126 -0.00345 -1.00178 D40 1.14192 -0.00002 0.00863 -0.07794 -0.06929 1.07262 D41 -3.08415 0.00006 0.00770 -0.04755 -0.03989 -3.12405 D42 -3.10556 0.00002 0.00855 0.04217 0.05053 -3.05503 D43 -0.96531 -0.00009 0.00909 -0.02451 -0.01532 -0.98062 D44 1.09181 -0.00000 0.00815 0.00588 0.01408 1.10589 D45 1.06009 0.00003 0.00702 -0.00591 0.00105 1.06114 D46 -3.08284 -0.00008 0.00755 -0.07258 -0.06479 3.13555 D47 -1.02573 0.00000 0.00662 -0.04220 -0.03539 -1.06112 D48 0.00897 0.00004 0.01269 -0.06709 -0.05491 -0.04593 D49 -3.10639 0.00010 0.01019 -0.09363 -0.08391 3.09289 D50 2.09092 0.00002 0.01508 -0.06615 -0.05068 2.04024 D51 -1.02445 0.00008 0.01258 -0.09270 -0.07967 -1.10413 D52 -2.08629 0.00001 0.01414 -0.05136 -0.03717 -2.12346 D53 1.08153 0.00007 0.01164 -0.07791 -0.06617 1.01536 D54 1.02426 0.00002 0.00219 -0.05039 -0.04834 0.97591 D55 3.12119 0.00001 0.00233 -0.05059 -0.04845 3.07273 D56 -1.06809 0.00003 0.00222 -0.03501 -0.03294 -1.10103 D57 -1.11518 -0.00005 0.00413 0.03636 0.04055 -1.07463 D58 0.98174 -0.00006 0.00427 0.03615 0.04044 1.02219 D59 3.07565 -0.00005 0.00417 0.05174 0.05596 3.13161 D60 3.09514 0.00001 0.00190 -0.02156 -0.01952 3.07561 D61 -1.09112 0.00000 0.00204 -0.02176 -0.01963 -1.11075 D62 1.00279 0.00002 0.00193 -0.00618 -0.00412 0.99867 D63 2.25960 0.00008 -0.02187 0.01057 -0.01220 2.24740 D64 -0.88076 0.00005 -0.01560 0.03561 0.01891 -0.86184 D65 -1.87546 0.00005 -0.02221 -0.03781 -0.05931 -1.93477 D66 1.26737 0.00002 -0.01594 -0.01277 -0.02820 1.23917 D67 0.20756 0.00001 -0.02011 0.00440 -0.01522 0.19234 D68 -2.93280 -0.00002 -0.01383 0.02944 0.01589 -2.91691 D69 -0.00777 -0.00001 -0.00178 0.00613 0.00420 -0.00357 D70 -3.14145 0.00000 -0.00234 -0.00445 -0.00686 3.13487 D71 3.11445 0.00001 -0.00143 0.01244 0.01095 3.12540 D72 -0.01924 0.00002 -0.00199 0.00186 -0.00011 -0.01935 D73 3.01020 0.00000 0.00255 -0.00524 -0.00271 3.00750 D74 -0.13202 0.00000 0.00312 0.00061 0.00376 -0.12826 D75 -0.13969 -0.00001 0.00314 0.00582 0.00893 -0.13076 D76 3.00126 -0.00001 0.00371 0.01167 0.01540 3.01666 D77 3.13717 -0.00001 0.00106 -0.00104 0.00002 3.13720 D78 -0.01516 -0.00001 0.00114 -0.00836 -0.00721 -0.02237 D79 -0.00379 -0.00001 0.00050 -0.00681 -0.00631 -0.01011 D80 3.12706 -0.00001 0.00058 -0.01413 -0.01354 3.11352 D81 -3.13850 0.00001 -0.00111 0.00016 -0.00089 -3.13939 D82 -0.00333 0.00001 -0.00092 0.00708 0.00617 0.00285 D83 0.00247 0.00001 -0.00055 0.00587 0.00533 0.00780 D84 3.13765 0.00001 -0.00037 0.01279 0.01239 -3.13315 D85 0.00254 0.00001 0.00004 0.00177 0.00180 0.00434 D86 3.13922 0.00000 -0.00002 -0.00102 -0.00108 3.13814 D87 -3.12844 0.00001 -0.00004 0.00910 0.00909 -3.11935 D88 0.00824 0.00000 -0.00009 0.00630 0.00621 0.01445 D89 3.14014 -0.00000 -0.00056 0.00351 0.00295 -3.14009 D90 0.00008 0.00000 -0.00054 0.00434 0.00381 0.00389 D91 0.00343 0.00000 -0.00051 0.00620 0.00568 0.00911 D92 -3.13663 0.00001 -0.00048 0.00704 0.00653 -3.13009 D93 -3.14144 -0.00000 0.00051 -0.00445 -0.00397 3.13778 D94 0.00212 -0.00000 0.00021 -0.00694 -0.00673 -0.00460 D95 -0.00138 -0.00000 0.00049 -0.00527 -0.00480 -0.00618 D96 -3.14101 -0.00000 0.00018 -0.00776 -0.00755 3.13462 D97 0.00008 -0.00000 0.00006 0.00012 0.00021 0.00029 D98 -3.13505 -0.00001 -0.00012 -0.00677 -0.00691 3.14122 D99 3.13969 -0.00000 0.00037 0.00259 0.00299 -3.14050 D100 0.00456 -0.00001 0.00018 -0.00430 -0.00413 0.00043 D101 -3.12064 0.00000 -0.00388 -0.00941 -0.01320 -3.13384 D102 0.01663 0.00003 -0.00337 -0.02488 -0.02811 -0.01148 D103 -0.00392 -0.00005 -0.00152 0.01581 0.01429 0.01037 D104 3.13335 -0.00002 -0.00101 0.00034 -0.00062 3.13273 D105 0.00097 0.00010 0.00571 -0.02934 -0.02355 -0.02257 D106 3.12022 -0.00002 0.00398 0.01595 0.02016 3.14039 D107 -3.11530 0.00017 0.00330 -0.05471 -0.05157 3.11632 D108 0.00395 0.00004 0.00156 -0.00941 -0.00786 -0.00391 D109 3.14147 0.00003 0.00039 -0.00119 -0.00076 3.14070 D110 0.00075 0.00002 0.00015 -0.01026 -0.01007 -0.00932 D111 0.00423 -0.00000 -0.00012 0.01442 0.01439 0.01862 D112 -3.13649 -0.00000 -0.00036 0.00534 0.00508 -3.13141 D113 -3.13809 0.00001 0.00102 -0.01186 -0.01075 3.13435 D114 -0.00002 -0.00002 -0.00001 -0.00300 -0.00298 -0.00301 D115 0.00262 0.00001 0.00126 -0.00275 -0.00146 0.00116 D116 3.14069 -0.00001 0.00023 0.00611 0.00630 -3.13620 D117 -0.00263 -0.00002 -0.00123 0.00934 0.00807 0.00544 D118 3.13445 -0.00005 -0.00168 0.01884 0.01716 -3.13157 D119 -3.14066 0.00000 -0.00019 0.00040 0.00019 -3.14047 D120 -0.00358 -0.00002 -0.00064 0.00990 0.00928 0.00571 D121 3.11888 -0.00013 -0.00190 0.04157 0.03961 -3.12469 D122 -0.00066 -0.00001 -0.00018 -0.00327 -0.00342 -0.00408 D123 -0.01830 -0.00010 -0.00146 0.03224 0.03075 0.01244 D124 -3.13784 0.00002 0.00026 -0.01260 -0.01228 3.13306 Item Value Threshold Converged? Maximum Force 0.000688 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.603886 0.000006 NO RMS Displacement 0.180544 0.000004 NO Predicted change in Energy=-3.556238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946292 8.290495 6.781819 2 9 0 -1.879911 10.816006 2.786907 3 9 0 2.613951 9.180407 0.220215 4 8 0 0.997958 8.296394 4.652232 5 7 0 0.998710 11.242032 5.090815 6 7 0 2.249966 10.975050 5.529006 7 7 0 2.164857 12.930647 4.311686 8 7 0 -0.555634 7.393486 6.439752 9 7 0 3.547197 4.069073 11.976498 10 6 0 2.883873 12.023104 5.018589 11 6 0 0.972808 12.399114 4.380900 12 6 0 -0.076532 10.323010 5.289770 13 6 0 -0.055011 9.152045 4.293175 14 6 0 -1.384040 8.394291 4.398769 15 6 0 -1.382730 7.142430 3.520427 16 6 0 -1.532575 7.988594 5.817423 17 6 0 -2.137250 7.540357 8.101828 18 6 0 -0.871888 7.122296 7.747714 19 6 0 3.002958 4.485956 11.034146 20 6 0 0.109490 6.453337 8.605534 21 6 0 -0.094944 6.294223 9.978526 22 6 0 0.841878 5.653908 10.775468 23 6 0 2.024762 5.152017 10.225494 24 6 0 2.235522 5.318806 8.854851 25 6 0 1.293449 5.958287 8.060089 26 6 0 0.167169 9.592603 2.855732 27 6 0 1.307183 9.178018 2.169583 28 6 0 1.512783 9.588567 0.861028 29 6 0 0.615819 10.398836 0.186153 30 6 0 -0.532069 10.811111 0.859700 31 6 0 -0.732911 10.407651 2.167820 32 1 0 3.943897 12.141888 5.185809 33 1 0 0.065011 12.802107 3.942747 34 1 0 0.784159 7.865756 5.494897 35 1 0 -2.197787 9.078611 4.094938 36 1 0 -2.633295 7.437867 9.055153 37 1 0 -0.998237 6.693959 10.437506 38 1 0 0.677261 5.536958 11.842239 39 1 0 3.154490 4.937501 8.422578 40 1 0 1.464273 6.084532 6.995825 41 1 0 2.030939 8.552634 2.673043 42 1 0 0.813177 10.692101 -0.837836 43 1 0 -1.279039 11.439319 0.384175 44 1 0 -1.003648 10.898225 5.198760 45 1 0 0.004922 9.918725 6.308308 46 1 0 -0.535276 6.506147 3.785017 47 1 0 -2.304095 6.563898 3.648405 48 1 0 -1.284655 7.410628 2.466743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845069 0.000000 3 F 8.646553 5.427512 0.000000 4 O 4.482441 4.255586 4.799551 0.000000 5 N 5.209040 3.711597 5.530103 2.978109 0.000000 6 N 5.981427 4.959868 5.615735 3.084064 1.352380 7 N 7.331876 4.812152 5.568314 4.791025 2.195077 8 N 2.576214 5.177899 7.205691 2.534584 4.364277 9 N 9.325797 12.626290 12.853283 8.832538 10.264441 10 C 7.143681 5.397327 5.583742 4.192763 2.041846 11 C 6.164779 3.631123 5.510419 4.111759 1.357752 12 C 3.820058 3.124027 5.851890 2.380788 1.428401 13 C 3.910897 2.892727 4.869616 1.403497 2.472772 14 C 2.851373 2.951050 5.836285 2.397444 3.777042 15 C 3.794662 3.778942 5.569399 2.877550 4.994408 16 C 1.737757 4.159198 7.067024 2.802857 4.185716 17 C 1.720372 6.248559 9.347913 4.722375 5.709889 18 C 2.569201 6.266515 8.546937 3.802214 5.246948 19 C 8.243202 11.486031 11.795350 7.698590 9.218717 20 C 4.004858 7.539697 9.166396 4.451386 6.006294 21 C 4.725910 8.680555 10.530565 5.794181 7.040356 22 C 6.103364 9.893054 11.268976 6.670916 7.972892 23 C 6.813246 10.132119 10.801883 6.480948 8.031562 24 C 6.322942 9.163839 9.466368 5.297132 7.126169 25 C 5.004855 7.840542 8.578427 4.143374 6.068065 26 C 5.177189 2.385790 3.619750 2.365963 2.899599 27 C 6.336597 3.636160 2.346845 2.652627 3.590112 28 C 7.524898 4.089742 1.337837 4.038315 4.570483 29 C 7.786947 3.628584 2.340568 4.950976 4.991322 30 C 6.874115 2.351771 3.600774 4.800842 4.520101 31 C 5.538085 1.365881 4.062115 3.691289 3.498371 32 H 8.053271 6.436570 5.932642 4.873508 3.081054 33 H 6.122329 3.010529 5.785416 4.655664 2.150276 34 H 3.968984 4.809829 5.735740 0.970177 3.407132 35 H 2.898399 2.197847 6.178726 3.336948 3.986195 36 H 2.448059 7.160330 10.422388 5.771376 6.586282 37 H 4.439357 8.735003 11.118603 6.326292 7.297935 38 H 6.805877 10.789186 12.332758 7.708018 8.844938 39 H 7.152216 9.574069 9.250578 5.490747 7.449506 40 H 4.936107 7.161384 7.537579 3.256104 5.517755 41 H 6.459379 4.520018 2.598146 2.247198 3.760848 42 H 8.829522 4.517392 2.578270 5.992863 5.956992 43 H 7.322887 2.553955 4.503879 5.768796 5.232544 44 H 3.616655 2.567418 6.389352 3.327858 2.034525 45 H 3.403676 4.093651 6.664609 2.522036 2.054518 46 H 4.240013 4.623760 5.456841 2.511544 5.146535 47 H 3.634810 4.359190 6.541084 3.861705 5.905422 48 H 4.706919 3.471806 4.835094 3.281961 5.174859 6 7 8 9 10 6 N 0.000000 7 N 2.305097 0.000000 8 N 4.639876 6.526092 0.000000 9 N 9.536534 11.797784 7.651176 0.000000 10 C 1.326945 1.356588 5.939973 10.588631 0.000000 11 C 2.230972 1.307018 5.624172 11.563311 2.049439 12 C 2.427958 3.574946 3.183411 9.846597 3.424596 13 C 3.188031 4.382463 2.819742 9.891712 4.172079 14 C 4.598233 5.760276 2.419396 10.022304 5.636271 15 C 5.649765 6.834832 3.044598 10.259378 6.653524 16 C 4.828014 6.353120 1.302253 8.893871 6.034934 17 C 6.137116 7.869468 2.299038 7.705571 7.403585 18 C 5.432527 7.400341 1.372707 6.836161 6.750688 19 C 8.542945 10.826204 6.498135 1.165339 9.644154 20 C 5.873036 8.038483 2.452933 5.372703 7.182318 21 C 6.870734 9.014539 3.734105 4.712576 8.142138 22 C 7.604120 9.822510 4.876229 3.357517 8.824856 23 C 7.484346 9.772402 5.100438 2.560584 8.663820 24 C 6.561597 8.864845 4.234094 3.609294 7.751445 25 C 5.699931 7.963899 2.846822 4.897629 6.968657 26 C 3.659999 4.153684 4.266587 11.185810 4.238605 27 C 3.924778 4.405273 4.988886 11.282489 4.324038 28 C 4.925017 4.847859 6.341836 12.576062 5.009209 29 C 5.616808 5.082283 7.036472 13.699311 5.579853 30 C 5.437739 4.866420 6.543523 13.626396 5.516697 31 C 4.529577 4.399855 5.231254 12.438129 4.880338 32 H 2.085353 2.133358 6.660741 10.556570 1.079686 33 H 3.260119 2.135881 5.989442 12.366594 3.116129 34 H 3.437653 5.381397 1.706117 8.003770 4.681796 35 H 5.043366 5.823901 3.321817 10.964456 5.945288 36 H 6.985100 8.700194 3.340505 7.621122 8.231489 37 H 7.278182 9.296618 4.082557 5.469871 8.534356 38 H 8.479573 10.657805 5.844108 3.226335 9.669614 39 H 6.755954 9.042632 4.871188 3.679502 7.865504 40 H 5.165853 7.386793 2.470345 5.762616 6.418051 41 H 3.751346 4.676546 4.714030 10.438182 4.274722 42 H 6.533077 5.775439 8.106651 14.681503 6.352721 43 H 6.256093 5.432293 7.318613 14.560049 6.256871 44 H 3.271233 3.867436 3.744859 10.643554 4.051004 45 H 2.600645 4.209927 2.590045 8.882259 3.792117 46 H 5.547086 6.988727 2.799179 9.471340 6.606747 47 H 6.613198 7.806854 3.396609 10.479451 7.654760 48 H 5.880145 6.765616 4.039377 11.178024 6.720379 11 12 13 14 15 11 C 0.000000 12 C 2.497472 0.000000 13 C 3.406987 1.537798 0.000000 14 C 4.646898 2.494677 1.533512 0.000000 15 C 5.824234 3.866888 2.529532 1.529263 0.000000 16 C 5.271928 2.801424 2.420774 1.482980 2.452476 17 C 6.864786 4.460648 4.630237 3.874167 4.660138 18 C 6.525576 4.113228 4.089133 3.618798 4.258089 19 C 10.535903 8.749417 8.750100 8.862790 9.096542 20 C 7.344734 5.099340 5.089846 4.867731 5.344145 21 C 8.351240 6.181901 6.363329 6.099651 6.639646 22 C 9.295453 7.262016 7.420344 7.288806 7.733059 23 C 9.369434 7.450904 7.451046 7.488858 7.780146 24 C 8.470032 6.564865 6.383506 6.512795 6.698764 25 C 7.424520 5.348114 5.119382 5.148624 5.401173 26 C 3.294191 2.552925 1.519770 2.494628 2.974451 27 C 3.921376 3.600172 2.523071 3.581365 3.633735 28 C 4.536546 4.762256 3.798442 4.725832 4.630333 29 C 4.660950 5.150923 4.344207 5.075803 5.071071 30 C 4.145511 4.480097 3.843024 4.369426 4.611107 31 C 3.431199 3.191327 2.559928 3.074853 3.593533 32 H 3.088918 4.413952 5.072201 6.561313 7.492732 33 H 1.085577 2.824965 3.668808 4.662247 5.857154 34 H 4.672035 2.611697 1.950098 2.486349 3.019461 35 H 4.600021 2.734205 2.153179 1.105799 2.177884 36 H 7.711459 5.388803 5.679999 4.915008 5.681936 37 H 8.550806 6.365432 6.684658 6.285404 6.942258 38 H 10.141406 8.149193 8.401991 8.235202 8.722022 39 H 8.761881 7.018382 6.716788 6.981309 7.034143 40 H 6.852249 4.821763 4.361442 4.493615 4.615514 41 H 4.339565 3.797752 2.708378 3.829528 3.789442 42 H 5.493140 6.202851 5.427043 6.126151 6.034619 43 H 4.686772 5.172720 4.691497 5.039860 5.320722 44 H 2.613033 1.094851 2.183836 2.656006 4.131163 45 H 3.286949 1.098863 2.156884 2.810596 4.172011 46 H 6.111993 4.128337 2.736724 2.159208 1.092264 47 H 6.732339 4.667659 3.488928 2.181717 1.095441 48 H 5.800443 4.232140 2.807208 2.170299 1.091695 16 17 18 19 20 16 C 0.000000 17 C 2.405214 0.000000 18 C 2.216530 1.378881 0.000000 19 C 7.749434 6.659549 5.724103 0.000000 20 C 3.581474 2.546208 1.465082 4.259213 0.000000 21 C 4.717251 3.040701 2.503172 3.739139 1.397218 22 C 5.972521 4.425183 3.776301 2.470080 2.425715 23 C 6.334975 5.247521 4.290918 1.433325 2.825946 24 C 5.527413 4.962204 3.759564 2.455997 2.422670 25 C 4.139821 3.778146 2.478140 3.732987 1.394397 26 C 3.772743 6.086344 5.577952 10.050174 6.551225 27 C 4.773436 7.052487 6.331657 10.172098 7.090827 28 C 6.033238 8.363437 7.693867 11.478222 8.472088 29 C 6.491230 8.854841 8.374138 12.583304 9.311784 30 C 5.791945 8.106963 7.820969 12.490930 8.910653 31 C 4.450944 6.738397 6.476734 11.297563 7.602000 32 H 6.902212 8.164411 7.412924 9.679964 7.665299 33 H 5.407088 7.059314 6.900420 11.317147 7.877210 34 H 2.342300 3.928944 2.893165 6.857798 3.482265 35 H 2.144201 4.292442 4.350627 9.812891 5.706231 36 H 3.463782 1.079535 2.216199 6.663148 2.948614 37 H 4.827708 2.732971 2.726612 4.608776 2.154316 38 H 6.869666 5.091735 4.655996 2.677029 3.411506 39 H 6.169650 5.905950 4.630387 2.654645 3.406355 40 H 3.741014 4.039015 2.664571 4.607714 2.136029 41 H 4.785802 6.918830 6.018684 9.348301 6.579778 42 H 7.556717 9.927542 9.449583 13.574068 10.374948 43 H 6.441426 8.689108 8.545418 13.420381 9.714874 44 H 3.021334 4.581281 4.557649 9.551011 5.709835 45 H 2.516003 3.669094 3.265073 7.799791 4.158978 46 H 2.706091 4.719191 4.024415 8.315656 4.863733 47 H 2.707331 4.562268 4.378055 9.329085 5.514594 48 H 3.409188 5.700695 5.304919 10.016872 6.367480 21 22 23 24 25 21 C 0.000000 22 C 1.386634 0.000000 23 C 2.420492 1.397706 0.000000 24 C 2.764987 2.396520 1.396746 0.000000 25 C 2.391838 2.769449 2.423606 1.388555 0.000000 26 C 7.853803 8.870783 8.802435 7.650677 6.446867 27 C 8.441672 9.311129 9.034451 7.774841 6.713041 28 C 9.826814 10.687740 10.374889 9.091448 8.065576 29 C 10.641598 11.605992 11.415017 10.177253 9.065127 30 C 10.185595 11.260858 11.237474 10.086992 8.872881 31 C 8.850674 9.958396 10.007625 8.912033 7.656488 32 H 8.571905 9.108277 8.828352 7.933150 7.315961 33 H 8.877430 9.918989 10.091452 9.210846 8.080806 34 H 4.831715 5.725385 5.593033 4.459002 3.236978 35 H 6.840423 8.099237 8.416162 7.513131 6.135762 36 H 2.933218 4.268351 5.319051 5.313748 4.312613 37 H 1.089215 2.140548 3.400155 3.853963 3.383067 38 H 2.154803 1.085715 2.139580 3.376426 3.855109 39 H 3.849738 3.376019 2.138412 1.084783 2.153340 40 H 3.372185 3.854674 3.408004 2.153402 1.085254 41 H 7.936617 8.687105 8.282739 6.979560 6.024517 42 H 11.711520 12.659109 12.432125 11.173341 10.090229 43 H 10.951058 12.080904 12.136590 11.025660 9.776455 44 H 6.698414 7.874548 8.213296 7.415466 6.153604 45 H 5.159215 6.232551 6.491965 5.711368 4.518198 46 H 6.212758 7.175603 7.061672 5.898332 4.681947 47 H 6.709956 7.843485 7.999407 7.018936 5.724688 48 H 7.686915 8.754606 8.732227 7.587839 6.327831 26 27 28 29 30 26 C 0.000000 27 C 1.393668 0.000000 28 C 2.406145 1.386772 0.000000 29 C 2.824526 2.429481 1.384390 0.000000 30 C 2.440868 2.786688 2.382443 1.393300 0.000000 31 C 1.395590 2.382012 2.724288 2.397114 1.383580 32 H 5.117791 4.983413 5.579739 6.253870 6.365568 33 H 3.390126 4.221506 4.681866 4.493451 3.718299 34 H 3.213701 3.612935 4.997171 5.884522 5.647355 35 H 2.718978 4.000210 4.948389 4.993794 4.030252 36 H 7.135708 8.121981 9.431817 9.898649 9.108204 37 H 8.200220 8.935550 10.314693 11.019144 10.435641 38 H 9.872476 10.354439 11.734591 12.629568 12.243175 39 H 7.847537 7.777820 9.027993 10.203418 10.260952 40 H 5.579374 5.734714 7.065151 8.105846 7.998622 41 H 2.142089 1.080925 2.150590 3.405238 3.867549 42 H 3.907513 3.403095 2.143216 1.083285 2.169212 43 H 3.407414 3.871654 3.383332 2.170784 1.085695 44 H 2.926644 4.180306 5.183005 5.291341 4.365480 45 H 3.471738 4.401542 5.661758 6.171263 5.547255 46 H 3.298972 3.625352 4.716521 5.424931 5.204825 47 H 3.988550 4.697006 5.611296 5.934631 5.381056 48 H 2.649551 3.151126 3.891966 4.212159 3.835656 31 32 33 34 35 31 C 0.000000 32 H 5.829954 0.000000 33 H 3.085525 4.126360 0.000000 34 H 4.453333 5.325859 5.224356 0.000000 35 H 2.761520 6.949385 4.359798 3.510400 0.000000 36 H 7.737340 8.964324 7.886230 4.953535 5.242657 37 H 9.069157 9.037971 8.978967 5.383253 6.881399 38 H 10.922757 9.929958 10.749847 6.761914 8.990544 39 H 9.173681 7.937444 9.563774 4.771211 8.032691 40 H 6.842998 6.790895 7.510328 2.426541 5.548905 41 H 3.366780 4.780810 4.851292 3.160558 4.492277 42 H 3.391942 6.941728 5.278811 6.934881 6.000126 43 H 2.131662 7.129400 4.040680 6.568609 4.492972 44 H 3.082297 5.101476 2.518803 3.532678 2.440366 45 H 4.234039 4.660255 3.730064 2.341694 3.233686 46 H 4.228016 7.333948 6.326479 2.552085 3.078565 47 H 4.408536 8.515573 6.679413 3.826445 2.556262 48 H 3.062013 7.557506 5.750498 3.695518 2.503396 36 37 38 39 40 36 H 0.000000 37 H 2.266652 0.000000 38 H 4.726636 2.473706 0.000000 39 H 6.336437 4.938644 4.264984 0.000000 40 H 4.781466 4.275572 4.940339 2.491613 0.000000 41 H 7.983052 8.539172 9.746841 6.883946 5.009899 42 H 10.969934 12.099574 13.688619 11.151342 9.111524 43 H 9.645284 11.120555 13.036572 11.249255 8.939431 44 H 5.431538 6.717167 8.700831 7.950681 5.700151 45 H 4.545328 5.334390 7.090580 6.261190 4.159739 46 H 5.748402 6.671222 8.205389 6.130416 3.805949 47 H 5.486814 6.914772 8.779636 7.431961 5.063163 48 H 6.725082 8.008040 9.760107 7.829070 5.461477 41 42 43 44 45 41 H 0.000000 42 H 4.287952 0.000000 43 H 4.952556 2.535549 0.000000 44 H 4.592359 6.307442 4.852716 0.000000 45 H 4.380194 7.233171 6.249489 1.791013 0.000000 46 H 3.465553 6.380541 6.037806 4.637714 4.278376 47 H 4.868154 6.847321 5.956146 4.783425 4.864310 48 H 3.512820 5.107759 4.535138 4.439168 4.765625 46 47 48 46 H 0.000000 47 H 1.775026 0.000000 48 H 1.765645 1.775537 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): 0.2339422 0.0736844 0.0680089 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 3154.7871577123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.089559 -0.006862 0.009386 Rot= 0.999997 0.000163 0.001791 -0.001646 Ang= 0.28 deg. B after Tr= 0.063610 -0.003914 0.010562 Rot= 0.999998 0.000285 0.001839 -0.000789 Ang= 0.23 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2797 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3145 2686. Error on total polarization charges = 0.00935 SCF Done: E(RM06L) = -1795.27073282 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0063 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 0.006563156 -0.004951979 0.003583716 2 9 0.005702879 0.001372561 -0.000087570 3 9 0.007108534 -0.002790658 -0.002990061 4 8 0.021122588 0.006771429 -0.023348716 5 7 -0.010218738 0.007031025 -0.002586067 6 7 -0.001583803 0.013079119 -0.010791379 7 7 0.011565321 -0.001704387 0.003733109 8 7 -0.006917397 -0.009378537 0.013479699 9 7 0.015953035 -0.010093365 0.001932219 10 6 0.026706934 0.001976575 0.005911602 11 6 -0.018159272 -0.009989983 -0.000204629 12 6 -0.008426980 0.003986512 0.001658922 13 6 0.007296496 -0.004737495 0.000140412 14 6 -0.013952583 -0.002418020 -0.005110616 15 6 -0.002069292 -0.000513777 -0.001802438 16 6 -0.007952119 0.001212768 -0.002516054 17 6 0.001057941 -0.001311513 0.003648661 18 6 -0.007134758 0.002272293 0.005812423 19 6 -0.027707919 0.015855612 0.009660040 20 6 -0.003335888 0.001905410 -0.001029830 21 6 -0.002611584 0.000263328 0.007510798 22 6 -0.003971832 -0.000002973 0.010359911 23 6 0.009106300 -0.003353419 -0.016455473 24 6 0.002588066 0.000014215 -0.007433030 25 6 0.007130146 -0.002455474 -0.003380660 26 6 0.001742211 0.002132134 0.003820772 27 6 0.001044369 0.002832229 -0.000421535 28 6 -0.005018179 0.000910796 0.002798716 29 6 -0.003329398 0.001763404 0.001028903 30 6 -0.000212682 0.001257477 -0.002299919 31 6 -0.003007713 -0.001379899 0.001087541 32 1 0.002439745 0.000679074 0.000239145 33 1 0.000413105 -0.002783897 0.001833521 34 1 -0.005503897 -0.000466721 0.003131524 35 1 0.004186497 -0.007294137 0.004137183 36 1 -0.000656451 -0.000119778 0.000833700 37 1 0.002233866 -0.001776471 0.000487329 38 1 -0.002174890 0.001056231 -0.000366608 39 1 -0.000379238 0.000485224 -0.002394805 40 1 0.001857877 -0.001791104 0.000395321 41 1 0.000715347 -0.000956390 0.000339733 42 1 -0.000473821 0.000416993 -0.000316450 43 1 0.001181580 -0.000506946 -0.000132630 44 1 -0.001101144 -0.001515269 0.001345750 45 1 -0.002143554 0.003038470 -0.004070195 46 1 -0.000186671 0.000062647 0.000254981 47 1 0.001416515 0.001864636 -0.000178912 48 1 -0.000902704 0.000052030 -0.001248055 ------------------------------------------------------------------- Cartesian Forces: Max 0.027707919 RMS 0.006660355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035599722 RMS 0.006805126 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00205 0.00390 0.00633 0.00832 Eigenvalues --- 0.00972 0.01228 0.01307 0.01404 0.01567 Eigenvalues --- 0.01685 0.01803 0.01865 0.02039 0.02055 Eigenvalues --- 0.02081 0.02120 0.02134 0.02151 0.02169 Eigenvalues --- 0.02176 0.02183 0.02205 0.02209 0.02215 Eigenvalues --- 0.02228 0.02230 0.02244 0.02250 0.02258 Eigenvalues --- 0.02261 0.02378 0.02409 0.02478 0.02524 Eigenvalues --- 0.02894 0.03371 0.04579 0.04633 0.05256 Eigenvalues --- 0.05458 0.05532 0.05657 0.05716 0.06106 Eigenvalues --- 0.07042 0.07456 0.08492 0.09594 0.12508 Eigenvalues --- 0.15494 0.15752 0.15967 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16028 0.16083 0.16207 0.16725 Eigenvalues --- 0.18371 0.19673 0.21021 0.22030 0.22204 Eigenvalues --- 0.22415 0.22874 0.23232 0.23460 0.23766 Eigenvalues --- 0.24079 0.24530 0.24833 0.24926 0.24992 Eigenvalues --- 0.25000 0.25080 0.25210 0.25751 0.26481 Eigenvalues --- 0.28013 0.29486 0.29901 0.30239 0.30925 Eigenvalues --- 0.32599 0.33586 0.34028 0.34457 0.34505 Eigenvalues --- 0.34513 0.34568 0.34782 0.35236 0.35391 Eigenvalues --- 0.35400 0.35440 0.35480 0.35521 0.35655 Eigenvalues --- 0.35699 0.35933 0.36181 0.36646 0.37430 Eigenvalues --- 0.38695 0.41494 0.41522 0.42144 0.42808 Eigenvalues --- 0.43708 0.44026 0.45087 0.45308 0.45552 Eigenvalues --- 0.46654 0.46698 0.46933 0.47011 0.47212 Eigenvalues --- 0.47827 0.48157 0.49067 0.50552 0.51411 Eigenvalues --- 0.52961 0.53503 0.54791 0.57410 0.60357 Eigenvalues --- 0.63429 0.67728 1.22736 RFO step: Lambda=-1.44325425D-04 EMin= 3.50124007D-06 Quartic linear search produced a step of -0.99590. Iteration 1 RMS(Cart)= 0.22426503 RMS(Int)= 0.02882905 Iteration 2 RMS(Cart)= 0.07024321 RMS(Int)= 0.00396345 Iteration 3 RMS(Cart)= 0.00577961 RMS(Int)= 0.00069136 Iteration 4 RMS(Cart)= 0.00003312 RMS(Int)= 0.00069122 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00069122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28388 0.00263 0.00903 0.00544 0.01455 3.29843 R2 3.25103 -0.00424 -0.01490 -0.00572 -0.02068 3.23035 R3 2.58114 -0.00442 -0.00911 0.00157 -0.00754 2.57360 R4 2.52814 0.00813 0.01780 0.01050 0.02830 2.55645 R5 2.65222 0.00270 0.01143 0.00729 0.01871 2.67094 R6 1.83337 0.00414 0.00683 0.00211 0.00893 1.84230 R7 2.55563 0.01145 0.01128 0.00365 0.01574 2.57137 R8 2.56578 -0.00828 -0.01516 -0.00058 -0.01478 2.55100 R9 2.69929 0.01400 0.03285 0.01063 0.04349 2.74277 R10 2.50756 0.00147 -0.00043 0.00058 -0.00040 2.50716 R11 2.56358 0.00087 0.00525 -0.00065 0.00352 2.56710 R12 2.46991 0.02390 0.02974 0.00510 0.03470 2.50460 R13 2.46090 0.01020 0.00982 -0.00202 0.00790 2.46880 R14 2.59404 0.00908 0.01167 0.00275 0.01440 2.60844 R15 2.20217 0.01262 0.00742 0.00035 0.00777 2.20994 R16 2.04031 0.00251 0.00322 0.00085 0.00408 2.04439 R17 2.05144 -0.00212 -0.00707 -0.00143 -0.00849 2.04295 R18 2.90602 0.00859 0.02652 0.01321 0.03973 2.94575 R19 2.06897 0.00002 -0.00596 -0.00159 -0.00755 2.06142 R20 2.07655 -0.00505 -0.01173 0.00009 -0.01164 2.06491 R21 2.89792 0.03560 0.06053 0.00581 0.06634 2.96426 R22 2.87195 -0.00041 -0.00061 -0.00768 -0.00829 2.86365 R23 2.88989 0.00050 -0.00340 -0.00792 -0.01133 2.87856 R24 2.80243 0.02806 0.03189 -0.00032 0.03158 2.83400 R25 2.08966 -0.00873 -0.02149 -0.00120 -0.02269 2.06697 R26 2.06408 -0.00012 0.00023 -0.00073 -0.00050 2.06358 R27 2.07008 -0.00219 -0.00604 0.00160 -0.00444 2.06564 R28 2.06300 0.00113 0.00248 0.00062 0.00310 2.06610 R29 2.60571 -0.00745 -0.00658 0.00089 -0.00579 2.59992 R30 2.04002 0.00105 0.00172 0.00028 0.00200 2.04203 R31 2.76860 -0.00134 -0.00241 -0.00162 -0.00403 2.76457 R32 2.70859 -0.00415 -0.01805 0.00083 -0.01722 2.69137 R33 2.64036 0.00714 0.01320 0.00047 0.01367 2.65403 R34 2.63503 0.00893 0.01746 -0.00179 0.01567 2.65070 R35 2.62036 -0.00458 -0.00598 0.00066 -0.00532 2.61504 R36 2.05832 -0.00230 -0.00713 -0.00019 -0.00733 2.05099 R37 2.64128 0.00573 0.01289 -0.00151 0.01137 2.65265 R38 2.05170 -0.00016 -0.00201 -0.00047 -0.00248 2.04922 R39 2.63947 0.00689 0.01220 0.00026 0.01246 2.65193 R40 2.62399 -0.00439 -0.00694 0.00003 -0.00690 2.61708 R41 2.04994 0.00046 0.00002 -0.00089 -0.00087 2.04907 R42 2.05083 -0.00030 -0.00137 0.00050 -0.00087 2.04996 R43 2.63365 0.00129 0.00395 -0.00202 0.00192 2.63557 R44 2.63728 -0.00066 -0.00091 0.00392 0.00301 2.64029 R45 2.62062 0.00079 -0.00020 -0.00186 -0.00207 2.61855 R46 2.04265 0.00119 0.00321 0.00125 0.00446 2.04712 R47 2.61612 0.00281 0.00467 -0.00317 0.00150 2.61762 R48 2.63295 -0.00211 -0.00485 0.00203 -0.00281 2.63014 R49 2.04711 0.00033 0.00096 -0.00062 0.00033 2.04745 R50 2.61459 0.00121 0.00300 -0.00111 0.00190 2.61649 R51 2.05167 -0.00105 -0.00331 -0.00016 -0.00346 2.04820 A1 1.53827 0.01350 0.02145 0.00110 0.02261 1.56089 A2 1.90444 -0.00854 -0.04763 -0.01648 -0.06411 1.84033 A3 1.93404 -0.00960 -0.01865 -0.00004 -0.02165 1.91239 A4 2.12272 0.00521 -0.00056 -0.00344 -0.01061 2.11210 A5 2.22278 0.00436 0.01681 -0.01001 -0.00002 2.22277 A6 1.73295 0.01969 0.04173 0.00064 0.04419 1.77714 A7 1.75559 0.00962 0.02306 0.00100 0.02372 1.77931 A8 1.95281 0.00581 0.00081 -0.00110 -0.00013 1.95268 A9 2.06647 -0.01835 -0.04304 -0.00036 -0.04379 2.02268 A10 2.09017 0.00961 0.02337 0.00220 0.02572 2.11589 A11 2.12642 0.00875 0.01977 -0.00221 0.01771 2.14413 A12 1.93570 -0.00135 -0.00316 -0.00122 -0.00287 1.93284 A13 2.14521 -0.00200 -0.01057 0.00706 -0.00439 2.14082 A14 2.20227 0.00334 0.01366 -0.00585 0.00694 2.20921 A15 1.97047 -0.00131 -0.00194 0.02616 0.02403 1.99450 A16 1.86276 0.00169 0.01437 -0.01875 -0.00428 1.85848 A17 1.88601 0.00015 0.00068 0.01884 0.01933 1.90534 A18 1.93696 -0.00070 -0.00401 -0.00403 -0.00810 1.92886 A19 1.89601 0.00149 0.00995 -0.01354 -0.00410 1.89191 A20 1.91040 -0.00136 -0.01992 -0.00869 -0.02871 1.88169 A21 1.88486 0.00565 0.03190 0.01238 0.04484 1.92971 A22 1.90852 0.00828 0.01691 -0.01404 0.00313 1.91165 A23 1.88496 -0.00832 -0.01914 -0.00572 -0.02476 1.86020 A24 1.89600 -0.00068 0.00733 -0.01476 -0.00721 1.88879 A25 1.97607 -0.00638 -0.04870 0.02071 -0.02796 1.94811 A26 1.91247 0.00204 0.01256 0.00058 0.01298 1.92545 A27 1.94358 -0.01027 -0.00433 0.01012 0.00548 1.94906 A28 1.86278 0.03030 0.05839 0.00314 0.06119 1.92397 A29 1.88920 -0.00715 -0.00963 -0.00572 -0.01504 1.87416 A30 1.90243 -0.00678 0.02489 0.00000 0.02424 1.92667 A31 1.92774 0.00614 -0.02196 -0.00048 -0.02236 1.90538 A32 1.93739 -0.01179 -0.04801 -0.00697 -0.05483 1.88256 A33 1.91601 0.00006 0.01022 0.00800 0.01824 1.93425 A34 1.94390 -0.00123 -0.01157 -0.00308 -0.01469 1.92921 A35 1.93192 0.00063 -0.00135 -0.00491 -0.00632 1.92560 A36 1.89296 0.00052 0.00082 -0.00015 0.00071 1.89367 A37 1.88306 0.00026 0.00775 0.00176 0.00951 1.89257 A38 1.89449 -0.00020 -0.00555 -0.00149 -0.00715 1.88733 A39 2.00919 -0.01688 -0.02157 -0.00096 -0.02301 1.98618 A40 2.17105 -0.01780 -0.02865 -0.01380 -0.04316 2.12788 A41 2.10254 0.03477 0.05061 0.01606 0.06586 2.16839 A42 1.94626 -0.00565 -0.01416 0.00011 -0.01419 1.93207 A43 2.09773 0.00266 0.00394 -0.00016 0.00382 2.10155 A44 2.23912 0.00299 0.01013 -0.00003 0.01014 2.24926 A45 1.97819 0.00324 0.01347 0.00109 0.01447 1.99267 A46 2.08722 0.00102 0.00109 0.00058 0.00168 2.08891 A47 2.21776 -0.00426 -0.01458 -0.00166 -0.01622 2.20155 A48 2.12863 -0.00391 -0.01277 0.00150 -0.01130 2.11733 A49 2.09651 0.00057 0.00018 -0.00161 -0.00146 2.09505 A50 2.05804 0.00333 0.01260 0.00015 0.01274 2.07078 A51 2.11589 -0.00068 -0.00454 -0.00062 -0.00515 2.11074 A52 2.08705 0.00210 0.00961 0.00297 0.01258 2.09963 A53 2.08010 -0.00142 -0.00499 -0.00234 -0.00734 2.07277 A54 2.10765 -0.00409 -0.01543 -0.00016 -0.01560 2.09205 A55 2.10832 -0.00046 -0.00784 -0.00124 -0.00909 2.09923 A56 2.06719 0.00455 0.02329 0.00144 0.02471 2.09190 A57 2.12051 -0.01087 -0.02427 -0.00089 -0.02517 2.09534 A58 2.10151 0.00390 -0.00351 -0.00012 -0.00363 2.09788 A59 2.06117 0.00697 0.02778 0.00101 0.02879 2.08996 A60 2.11097 -0.00364 -0.01828 -0.00133 -0.01961 2.09137 A61 2.06792 0.00431 0.02215 0.00194 0.02407 2.09199 A62 2.10430 -0.00066 -0.00387 -0.00061 -0.00449 2.09980 A63 2.11259 -0.00189 -0.00208 0.00093 -0.00115 2.11144 A64 2.06684 0.00351 0.01287 0.00137 0.01420 2.08105 A65 2.10375 -0.00162 -0.01080 -0.00230 -0.01313 2.09062 A66 2.09326 0.00209 0.01301 -0.00296 0.01009 2.10335 A67 2.14269 -0.00114 -0.00784 0.00185 -0.00595 2.13674 A68 2.04723 -0.00095 -0.00539 0.00109 -0.00426 2.04298 A69 2.09182 0.00015 0.00069 -0.00407 -0.00336 2.08846 A70 2.08346 0.00007 0.00617 0.00306 0.00925 2.09272 A71 2.10774 -0.00020 -0.00670 0.00087 -0.00580 2.10194 A72 2.07566 -0.00100 -0.00599 -0.00408 -0.01007 2.06559 A73 2.06958 0.00156 0.00542 -0.00186 0.00356 2.07314 A74 2.13792 -0.00056 0.00060 0.00594 0.00654 2.14446 A75 2.06158 0.00038 0.00091 -0.00193 -0.00100 2.06058 A76 2.09580 0.00045 0.00437 0.00381 0.00819 2.10398 A77 2.12580 -0.00083 -0.00528 -0.00190 -0.00718 2.11862 A78 2.08330 -0.00054 -0.00371 -0.00146 -0.00517 2.07813 A79 2.12505 -0.00049 -0.00454 -0.00295 -0.00753 2.11752 A80 2.07483 0.00103 0.00826 0.00444 0.01266 2.08749 A81 2.08608 -0.00176 -0.00878 0.00054 -0.00828 2.07780 A82 2.05245 0.00027 0.00179 -0.00087 0.00088 2.05334 A83 2.14446 0.00153 0.00694 0.00036 0.00730 2.15176 A84 2.79865 0.03102 0.34194 0.03673 0.37867 3.17732 A85 3.10244 0.00326 0.04691 -0.15218 -0.10527 2.99717 D1 -0.00828 0.00147 0.00585 0.02398 0.02965 0.02137 D2 -3.11908 -0.00221 -0.01756 -0.02512 -0.04045 3.12366 D3 0.00634 -0.00096 0.00033 -0.02071 -0.02015 -0.01381 D4 -3.12379 -0.00024 0.00600 -0.01355 -0.00760 -3.13139 D5 1.19579 0.00614 0.03464 -0.08091 -0.04632 1.14946 D6 -0.86443 -0.00086 -0.00360 -0.06253 -0.06600 -0.93044 D7 -2.94447 -0.00316 -0.01695 -0.05191 -0.06893 -3.01340 D8 -0.00785 0.00077 0.01993 0.00664 0.02618 0.01834 D9 3.04844 0.00050 -0.00349 -0.15120 -0.15336 2.89508 D10 0.00576 -0.00081 -0.01950 -0.01592 -0.03481 -0.02905 D11 -3.13502 -0.00026 -0.00806 -0.00238 -0.00997 3.13820 D12 -3.04443 -0.00051 0.00719 0.15276 0.15991 -2.88452 D13 0.09797 0.00004 0.01863 0.16629 0.18475 0.28272 D14 -1.36888 -0.00020 0.02431 0.38368 0.40774 -0.96114 D15 2.78161 0.00031 0.02061 0.38538 0.40586 -3.09571 D16 0.72847 0.00095 0.03603 0.39579 0.43195 1.16042 D17 1.67235 -0.00122 -0.00587 0.19857 0.19261 1.86496 D18 -0.46034 -0.00070 -0.00958 0.20027 0.19073 -0.26961 D19 -2.51349 -0.00007 0.00585 0.21068 0.21682 -2.29667 D20 0.00817 -0.00070 -0.01531 0.00438 -0.01067 -0.00249 D21 3.13311 -0.00034 -0.00602 -0.02067 -0.02659 3.10651 D22 -0.00507 0.00032 0.00443 -0.01343 -0.00900 -0.01407 D23 -3.12964 -0.00006 -0.00507 0.01212 0.00714 -3.12250 D24 -0.00063 0.00030 0.00917 0.01650 0.02584 0.02521 D25 3.14012 -0.00028 -0.00294 0.00243 -0.00020 3.13992 D26 0.00781 -0.00150 -0.01036 -0.02026 -0.03034 -0.02253 D27 3.11992 0.00105 0.01168 0.02618 0.03949 -3.12378 D28 -0.00265 0.00061 0.01058 0.00345 0.01433 0.01168 D29 -3.14135 0.00034 0.00095 -0.00065 0.00036 -3.14099 D30 1.27298 -0.00791 -0.05089 0.06770 0.01692 1.28990 D31 -2.94197 0.00473 -0.00731 0.04975 0.04236 -2.89961 D32 -0.81324 0.00260 -0.01807 0.05370 0.03563 -0.77761 D33 -2.91972 -0.00713 -0.03661 0.05867 0.02209 -2.89763 D34 -0.85148 0.00552 0.00697 0.04073 0.04753 -0.80395 D35 1.27724 0.00339 -0.00379 0.04467 0.04080 1.31804 D36 -0.81862 -0.00828 -0.05733 0.03675 -0.02041 -0.83903 D37 1.24961 0.00436 -0.01374 0.01881 0.00503 1.25464 D38 -2.90485 0.00223 -0.02451 0.02276 -0.00170 -2.90655 D39 -1.00178 0.00482 0.01210 -0.00687 0.00508 -0.99670 D40 1.07262 0.00943 0.07824 0.00071 0.07914 1.15176 D41 -3.12405 0.00836 0.04797 -0.00884 0.03911 -3.08494 D42 -3.05503 -0.00624 -0.04117 -0.00535 -0.04663 -3.10166 D43 -0.98062 -0.00164 0.02497 0.00222 0.02742 -0.95320 D44 1.10589 -0.00270 -0.00531 -0.00732 -0.01261 1.09329 D45 1.06114 0.00082 0.00646 -0.02177 -0.01552 1.04562 D46 3.13555 0.00543 0.07261 -0.01420 0.05854 -3.08910 D47 -1.06112 0.00436 0.04233 -0.02374 0.01850 -1.04262 D48 -0.04593 0.00389 0.06826 -0.04601 0.02245 -0.02349 D49 3.09289 0.00496 0.09447 -0.05236 0.04229 3.13518 D50 2.04024 0.00138 0.06660 -0.02163 0.04485 2.08509 D51 -1.10413 0.00245 0.09281 -0.02798 0.06469 -1.03943 D52 -2.12346 -0.00236 0.05214 -0.02608 0.02600 -2.09746 D53 1.01536 -0.00129 0.07835 -0.03243 0.04584 1.06120 D54 0.97591 0.01308 0.05048 0.05235 0.10292 1.07883 D55 3.07273 0.01298 0.05074 0.05548 0.10625 -3.10420 D56 -1.10103 0.01233 0.03518 0.04817 0.08345 -1.01758 D57 -1.07463 -0.01379 -0.03597 0.04251 0.00653 -1.06810 D58 1.02219 -0.01390 -0.03571 0.04564 0.00986 1.03205 D59 3.13161 -0.01455 -0.05127 0.03833 -0.01293 3.11868 D60 3.07561 0.00140 0.02147 0.05150 0.07294 -3.13463 D61 -1.11075 0.00130 0.02173 0.05463 0.07628 -1.03447 D62 0.99867 0.00065 0.00617 0.04732 0.05348 1.05215 D63 2.24740 -0.00008 -0.01125 0.14035 0.12921 2.37661 D64 -0.86184 -0.00302 -0.03552 0.08910 0.05337 -0.80848 D65 -1.93477 0.00138 0.03530 0.15422 0.18969 -1.74509 D66 1.23917 -0.00157 0.01104 0.10297 0.11384 1.35301 D67 0.19234 -0.00306 -0.00635 0.14914 0.14301 0.33534 D68 -2.91691 -0.00600 -0.03061 0.09788 0.06716 -2.84975 D69 -0.00357 0.00045 -0.00608 0.01454 0.00809 0.00452 D70 3.13487 0.00075 0.00433 0.01902 0.02316 -3.12515 D71 3.12540 -0.00036 -0.01243 0.00666 -0.00588 3.11951 D72 -0.01935 -0.00005 -0.00203 0.01114 0.00919 -0.01016 D73 3.00750 0.00006 0.00542 -0.01358 -0.00811 2.99939 D74 -0.12826 -0.00019 -0.00041 -0.02238 -0.02268 -0.15094 D75 -0.13076 -0.00026 -0.00553 -0.01831 -0.02395 -0.15471 D76 3.01666 -0.00052 -0.01136 -0.02711 -0.03853 2.97813 D77 3.13720 -0.00006 0.00111 -0.00819 -0.00707 3.13013 D78 -0.02237 0.00008 0.00839 -0.00729 0.00113 -0.02124 D79 -0.01011 0.00019 0.00682 0.00041 0.00726 -0.00284 D80 3.11352 0.00032 0.01411 0.00131 0.01546 3.12898 D81 -3.13939 0.00006 -0.00030 0.01192 0.01170 -3.12769 D82 0.00285 -0.00024 -0.00713 0.00466 -0.00247 0.00038 D83 0.00780 -0.00016 -0.00590 0.00347 -0.00241 0.00539 D84 -3.13315 -0.00047 -0.01273 -0.00379 -0.01658 3.13346 D85 0.00434 -0.00004 -0.00175 -0.00577 -0.00747 -0.00313 D86 3.13814 0.00004 0.00106 0.00024 0.00128 3.13942 D87 -3.11935 -0.00021 -0.00909 -0.00672 -0.01574 -3.13510 D88 0.01445 -0.00013 -0.00628 -0.00071 -0.00700 0.00746 D89 -3.14009 -0.00009 -0.00354 0.00633 0.00283 -3.13727 D90 0.00389 -0.00016 -0.00436 0.00706 0.00274 0.00663 D91 0.00911 -0.00014 -0.00619 0.00047 -0.00574 0.00337 D92 -3.13009 -0.00022 -0.00702 0.00120 -0.00582 -3.13591 D93 3.13778 0.00014 0.00450 -0.00248 0.00200 3.13977 D94 -0.00460 0.00019 0.00692 0.00382 0.01078 0.00617 D95 -0.00618 0.00020 0.00530 -0.00321 0.00205 -0.00413 D96 3.13462 0.00024 0.00772 0.00310 0.01083 -3.13773 D97 0.00029 -0.00004 -0.00014 -0.00207 -0.00221 -0.00192 D98 3.14122 0.00027 0.00675 0.00535 0.01205 -3.12992 D99 -3.14050 -0.00009 -0.00259 -0.00851 -0.01104 3.13164 D100 0.00043 0.00022 0.00430 -0.00109 0.00321 0.00365 D101 -3.13384 -0.00001 0.00899 0.00175 0.01071 -3.12314 D102 -0.01148 0.00062 0.02438 -0.00669 0.01764 0.00615 D103 0.01037 -0.00102 -0.01586 0.00776 -0.00810 0.00228 D104 3.13273 -0.00039 -0.00046 -0.00068 -0.00117 3.13157 D105 -0.02257 0.00188 0.02956 0.00220 0.03173 0.00915 D106 3.14039 -0.00039 -0.01582 -0.00010 -0.01600 3.12438 D107 3.11632 0.00292 0.05488 -0.00400 0.05095 -3.11592 D108 -0.00391 0.00066 0.00950 -0.00631 0.00321 -0.00070 D109 3.14070 0.00029 0.00118 -0.00263 -0.00145 3.13926 D110 -0.00932 0.00064 0.01019 -0.00314 0.00703 -0.00229 D111 0.01862 -0.00036 -0.01446 0.00591 -0.00858 0.01004 D112 -3.13141 -0.00000 -0.00545 0.00540 -0.00010 -3.13151 D113 3.13435 0.00050 0.01180 -0.00392 0.00784 -3.14099 D114 -0.00301 -0.00003 0.00296 0.00001 0.00297 -0.00003 D115 0.00116 0.00016 0.00281 -0.00341 -0.00060 0.00055 D116 -3.13620 -0.00037 -0.00603 0.00053 -0.00548 3.14151 D117 0.00544 -0.00053 -0.00936 0.00498 -0.00437 0.00107 D118 -3.13157 -0.00094 -0.01889 -0.00094 -0.01978 3.13184 D119 -3.14047 0.00001 -0.00039 0.00099 0.00059 -3.13989 D120 0.00571 -0.00040 -0.00992 -0.00493 -0.01482 -0.00912 D121 -3.12469 -0.00208 -0.04148 -0.00241 -0.04392 3.11458 D122 -0.00408 0.00012 0.00322 -0.00013 0.00308 -0.00100 D123 0.01244 -0.00169 -0.03219 0.00332 -0.02883 -0.01638 D124 3.13306 0.00051 0.01251 0.00560 0.01817 -3.13196 Item Value Threshold Converged? Maximum Force 0.035600 0.000002 NO RMS Force 0.006805 0.000001 NO Maximum Displacement 1.916493 0.000006 NO RMS Displacement 0.264524 0.000004 NO Predicted change in Energy=-1.088611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.914957 8.017437 6.687573 2 9 0 -1.762327 10.930333 2.999968 3 9 0 2.453260 9.342709 -0.032783 4 8 0 1.193726 8.256105 4.448396 5 7 0 1.118307 11.296513 5.009108 6 7 0 2.431314 10.958203 4.894677 7 7 0 2.077815 13.073172 4.132097 8 7 0 -0.446592 7.324550 6.543083 9 7 0 3.579617 4.092982 12.141188 10 6 0 2.950752 12.059257 4.367341 11 6 0 0.929760 12.545048 4.531700 12 6 0 0.105510 10.288127 5.262085 13 6 0 0.094709 9.118121 4.232087 14 6 0 -1.242542 8.318252 4.412445 15 6 0 -1.310341 7.117564 3.477512 16 6 0 -1.396305 7.879577 5.838275 17 6 0 -2.188266 7.314970 8.066199 18 6 0 -0.871923 7.002568 7.816158 19 6 0 2.756272 4.496966 11.415576 20 6 0 0.057963 6.371454 8.752759 21 6 0 -0.281085 6.183099 10.102595 22 6 0 0.599278 5.573013 10.978785 23 6 0 1.849238 5.130123 10.518482 24 6 0 2.201626 5.316314 9.172927 25 6 0 1.312819 5.930986 8.306815 26 6 0 0.216578 9.625588 2.809412 27 6 0 1.292195 9.239966 2.009730 28 6 0 1.397861 9.732010 0.718671 29 6 0 0.471731 10.602337 0.167716 30 6 0 -0.607777 10.993638 0.954280 31 6 0 -0.712315 10.503474 2.244974 32 1 0 4.011605 12.140963 4.171644 33 1 0 -0.039165 13.024361 4.518231 34 1 0 1.036240 7.848340 5.319812 35 1 0 -2.065299 9.000744 4.180809 36 1 0 -2.765157 7.151372 8.965151 37 1 0 -1.240236 6.524128 10.479005 38 1 0 0.327246 5.434814 12.019375 39 1 0 3.165235 4.971704 8.814518 40 1 0 1.581556 6.064780 7.264387 41 1 0 2.044838 8.568062 2.404173 42 1 0 0.591383 10.964071 -0.846542 43 1 0 -1.358703 11.679527 0.579550 44 1 0 -0.854277 10.806561 5.261824 45 1 0 0.258401 9.868336 6.259282 46 1 0 -0.503161 6.413610 3.690526 47 1 0 -2.264309 6.596217 3.591496 48 1 0 -1.221455 7.440962 2.436889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838590 0.000000 3 F 8.702716 5.430404 0.000000 4 O 4.685312 4.241189 4.779968 0.000000 5 N 5.462308 3.531117 5.569570 3.092599 0.000000 6 N 6.359653 4.601882 5.185573 3.005349 1.360711 7 N 7.551072 4.540943 5.603886 4.907729 2.201436 8 N 2.567839 5.223647 7.464858 2.818891 4.536351 9 N 9.344665 12.603477 13.305407 9.066594 10.431466 10 C 7.491750 5.035602 5.195019 4.190189 2.086024 11 C 6.318932 3.492970 5.780184 4.297866 1.349929 12 C 4.038721 3.003069 5.868677 2.444467 1.451413 13 C 4.037203 2.872423 4.878761 1.413400 2.529211 14 C 2.839660 3.014670 5.870989 2.437325 3.847032 15 C 3.699873 3.869050 5.606971 2.917060 5.070280 16 C 1.745456 4.182950 7.171417 2.963410 4.322760 17 C 1.709430 6.238508 9.552434 5.041042 6.010984 18 C 2.545123 6.278204 8.839625 4.144887 5.502592 19 C 8.179889 11.516441 12.435351 8.069342 9.484704 20 C 3.976495 7.562502 9.578703 4.834192 6.276580 21 C 4.686626 8.670503 10.962922 6.200192 7.351797 22 C 6.061316 9.896442 11.785689 7.085078 8.286428 23 C 6.760918 10.159424 11.377166 6.859111 8.301315 24 C 6.297022 9.237725 10.050884 5.655036 7.367073 25 C 4.984909 7.912813 9.082364 4.506413 6.300919 26 C 5.237632 2.377968 3.627787 2.348738 2.905817 27 C 6.409128 3.628776 2.351698 2.631496 3.640864 28 C 7.560949 4.077631 1.352813 4.016319 4.575333 29 C 7.788446 3.622187 2.356548 4.934602 4.933459 30 C 6.859409 2.349857 3.615218 4.790443 4.417321 31 C 5.546954 1.361891 4.068957 3.679501 3.408889 32 H 8.444562 6.014710 5.285440 4.807199 3.128196 33 H 6.168105 3.107952 6.362269 4.925562 2.136858 34 H 4.184654 4.765746 5.735098 0.974905 3.463116 35 H 2.823592 2.282431 6.187784 3.353704 4.011481 36 H 2.441285 7.132295 10.629988 6.106903 6.921977 37 H 4.405635 8.696161 11.492780 6.729945 7.632704 38 H 6.753513 10.766464 12.847026 8.125896 9.172194 39 H 7.125245 9.674457 9.893802 5.808370 7.659913 40 H 4.936012 7.282886 8.046948 3.589168 5.715935 41 H 6.576493 4.519933 2.589525 2.236192 3.884403 42 H 8.817027 4.509626 2.599539 5.977647 5.888702 43 H 7.289771 2.565663 4.512951 5.762176 5.089525 44 H 3.749450 2.440464 6.412138 3.370580 2.048172 45 H 3.698575 3.979234 6.684592 2.598736 2.083762 46 H 4.167890 4.739531 5.584181 2.616979 5.311362 47 H 3.468271 4.403005 6.552409 3.930331 5.961921 48 H 4.611787 3.575655 4.818656 3.247108 5.191924 6 7 8 9 10 6 N 0.000000 7 N 2.275871 0.000000 8 N 4.919656 6.725484 0.000000 9 N 10.047974 12.126202 7.615259 0.000000 10 C 1.326733 1.358448 6.220390 11.148529 0.000000 11 C 2.214610 1.325378 5.761389 11.677477 2.085045 12 C 2.448132 3.594904 3.275448 9.887937 3.468842 13 C 3.047072 4.425510 2.974996 9.997524 4.101897 14 C 4.549627 5.806258 2.482055 10.041892 5.619686 15 C 5.546066 6.883121 3.191650 10.398032 6.585518 16 C 5.001898 6.477190 1.306432 8.878334 6.207277 17 C 6.683728 8.175176 2.313743 7.762423 7.911973 18 C 5.923975 7.689311 1.380326 6.854764 7.216460 19 C 9.185603 11.272120 6.480337 1.169450 10.339424 20 C 6.446383 8.387094 2.458788 5.392117 7.742817 21 C 7.568430 9.417238 3.741715 4.840400 8.824236 22 C 8.329045 10.262338 4.882333 3.524783 9.555730 23 C 8.119883 10.194616 5.088236 2.589025 9.330743 24 C 7.084285 9.251711 4.238178 3.493705 8.313972 25 C 6.177914 8.308087 2.854523 4.818615 7.467127 26 C 3.321032 4.135159 4.435636 11.357896 3.978140 27 C 3.545822 4.451417 5.219530 11.591816 4.032065 28 C 4.473321 4.824643 6.566707 12.924109 4.597863 29 C 5.129402 4.939722 7.227205 13.978365 5.089697 30 C 4.976350 4.651385 6.687518 13.794934 5.044567 31 C 4.136437 4.236674 5.352561 12.547914 4.510317 32 H 2.102147 2.147120 6.978329 11.334471 1.081843 33 H 3.242528 2.152460 6.062497 12.287172 3.145440 34 H 3.434853 5.458426 1.992370 8.191621 4.722751 35 H 4.955883 5.809685 3.318158 10.923316 5.877930 36 H 7.619975 9.048785 3.357402 7.726391 8.826030 37 H 8.020350 9.704777 4.094146 5.648390 9.249566 38 H 9.257226 11.118370 5.844630 3.520408 10.455604 39 H 7.193188 9.420262 4.872432 3.465631 8.369993 40 H 5.503017 7.692534 2.494130 5.627026 6.797156 41 H 3.473434 4.825228 4.988398 10.825495 4.106477 42 H 6.028846 5.607552 8.302413 14.994083 5.826717 43 H 5.788338 5.135415 7.440530 14.683805 5.750039 44 H 3.309516 3.874400 3.732591 10.585708 4.104582 45 H 2.787742 4.255133 2.654883 8.887182 3.953268 46 H 5.542062 7.155851 2.995011 9.667889 6.652889 47 H 6.540189 7.816472 3.542094 10.654337 7.592338 48 H 5.635106 6.743938 4.180286 11.332814 6.516334 11 12 13 14 15 11 C 0.000000 12 C 2.511283 0.000000 13 C 3.539903 1.558823 0.000000 14 C 4.753832 2.533682 1.568617 0.000000 15 C 5.965480 3.904076 2.558471 1.523269 0.000000 16 C 5.374416 2.896301 2.517331 1.499690 2.482188 17 C 7.040490 4.686590 4.812873 3.905239 4.676085 18 C 6.689755 4.274759 4.272647 3.667922 4.362257 19 C 10.746885 8.856045 8.946592 8.923933 9.296114 20 C 7.529318 5.246655 5.289802 4.931497 5.500652 21 C 8.542565 6.358557 6.574073 6.153136 6.769366 22 C 9.501758 7.426759 7.638083 7.351561 7.893122 23 C 9.574347 7.568045 7.648612 7.550295 7.969198 24 C 8.684080 6.663881 6.580633 6.598191 6.929370 25 C 7.625224 5.450931 5.314605 5.234026 5.622375 26 C 3.463835 2.543010 1.515381 2.531377 3.011315 27 C 4.173160 3.617276 2.527389 3.612131 3.664993 28 C 4.761459 4.756265 3.797257 4.755461 4.667000 29 C 4.798778 5.117171 4.343288 5.116004 5.125833 30 C 4.191518 4.423088 3.841232 4.418090 4.678060 31 C 3.477578 3.133397 2.553255 3.123182 3.652557 32 H 3.129009 4.458659 4.948061 6.502090 7.351154 33 H 1.081082 2.839230 3.918994 4.858680 6.131007 34 H 4.763562 2.611925 1.918846 2.497395 3.071571 35 H 4.653557 2.745710 2.163802 1.093791 2.147314 36 H 7.899345 5.638498 5.869313 4.940354 5.677308 37 H 8.736750 6.572288 6.894553 6.326297 7.026947 38 H 10.343294 8.322546 8.617579 8.285157 8.858711 39 H 8.983063 7.088444 6.900693 7.071501 7.288287 40 H 7.063023 4.901488 4.552850 4.602960 4.879738 41 H 4.646093 3.858403 2.728889 3.860366 3.809623 42 H 5.616002 6.165088 5.426481 6.166084 6.091766 43 H 4.648190 5.099613 4.691933 5.099289 5.404815 44 H 2.595806 1.090856 2.193573 2.657795 4.123162 45 H 3.255772 1.092704 2.167750 2.840140 4.214967 46 H 6.352588 4.225182 2.822254 2.166913 1.092000 47 H 6.817232 4.694370 3.512167 2.164109 1.093092 48 H 5.921795 4.224798 2.787092 2.161690 1.093335 16 17 18 19 20 16 C 0.000000 17 C 2.430973 0.000000 18 C 2.226240 1.375818 0.000000 19 C 7.732545 6.603630 5.691893 0.000000 20 C 3.589366 2.531232 1.462947 4.229086 0.000000 21 C 4.722942 3.010877 2.499682 3.713826 1.404453 22 C 5.977243 4.391807 3.769650 2.449753 2.426050 23 C 6.324349 5.204679 4.267707 1.424211 2.804879 24 C 5.534920 4.948801 3.759120 2.451211 2.425933 25 C 4.150910 3.772387 2.482364 3.715423 1.402691 26 C 3.850189 6.225435 5.756090 10.335321 6.777752 27 C 4.872007 7.245692 6.588170 10.635296 7.431025 28 C 6.119577 8.525759 7.935749 11.986440 8.811086 29 C 6.561876 8.959263 8.559346 13.000347 9.579903 30 C 5.845730 8.161491 7.942530 12.765668 9.089778 31 C 4.501610 6.799386 6.581787 11.498225 7.747141 32 H 7.083966 8.769047 7.970849 10.605710 8.360929 33 H 5.482076 7.057186 6.916055 11.318318 7.886814 34 H 2.487380 4.269025 3.253946 7.165791 3.863075 35 H 2.109919 4.237123 4.316551 9.791497 5.685432 36 H 3.490185 1.080593 2.219608 6.598230 2.936561 37 H 4.837145 2.710318 2.730442 4.578060 2.165307 38 H 6.866840 5.048800 4.643586 2.672882 3.408898 39 H 6.174253 5.891591 4.628150 2.675468 3.408555 40 H 3.767617 4.051843 2.683926 4.590247 2.151891 41 H 4.910044 7.179690 6.344120 9.913897 7.005520 42 H 7.625732 10.023939 9.637280 14.031028 10.654729 43 H 6.488083 8.705599 8.630145 13.636043 9.848042 44 H 3.032050 4.672821 4.582063 9.524480 5.717428 45 H 2.621157 3.971248 3.451684 7.853556 4.299510 46 H 2.749471 4.774782 4.183742 8.600804 5.093412 47 H 2.729186 4.532698 4.466725 9.530442 5.664107 48 H 3.434003 5.713119 5.408410 10.252133 6.532302 21 22 23 24 25 21 C 0.000000 22 C 1.383817 0.000000 23 C 2.412467 1.403721 0.000000 24 C 2.789167 2.427867 1.403340 0.000000 25 C 2.414315 2.788676 2.412592 1.384901 0.000000 26 C 8.080156 9.127347 9.072185 7.937543 6.713662 27 C 8.792845 9.714455 9.465726 8.217878 7.113582 28 C 10.172102 11.099772 10.835931 9.571774 8.487340 29 C 10.899459 11.924327 11.789020 10.584347 9.421988 30 C 10.341164 11.459967 11.484410 10.376459 9.131204 31 C 8.977405 10.114800 10.192418 9.132044 7.858417 32 H 9.439253 10.055799 9.701034 8.652438 7.933907 33 H 8.834394 9.882760 10.093963 9.279081 8.154581 34 H 5.232914 6.114902 5.922486 4.755605 3.560186 35 H 6.796329 8.066088 8.394725 7.530134 6.152968 36 H 2.898611 4.226743 5.271710 5.299013 4.307278 37 H 1.085337 2.130308 3.389640 3.874412 3.404162 38 H 2.145703 1.084402 2.159161 3.410221 3.873066 39 H 3.873466 3.410244 2.158805 1.084322 2.146958 40 H 3.396889 3.873429 3.396229 2.141778 1.084792 41 H 8.388305 9.196952 8.814743 7.510958 6.506243 42 H 11.979253 12.996227 12.836702 11.613777 10.470738 43 H 11.048093 12.217499 12.327528 11.269985 9.994667 44 H 6.718483 7.885841 8.195328 7.401222 6.143249 45 H 5.351922 6.390595 6.566750 5.743375 4.561459 46 H 6.420053 7.418941 7.334991 6.211011 4.984058 47 H 6.818963 7.988686 8.188640 7.261894 5.955889 48 H 7.824932 8.931309 8.948814 7.848937 6.569520 26 27 28 29 30 26 C 0.000000 27 C 1.394686 0.000000 28 C 2.403738 1.385679 0.000000 29 C 2.828020 2.433563 1.385184 0.000000 30 C 2.447986 2.792710 2.381134 1.391810 0.000000 31 C 1.397182 2.381146 2.716174 2.393060 1.384586 32 H 4.752371 4.526019 4.955577 5.561432 5.745126 33 H 3.812759 4.731463 5.228888 5.005416 4.141123 34 H 3.183169 3.599831 4.984925 5.869179 5.626149 35 H 2.734615 4.005444 4.951225 5.010642 4.062817 36 H 7.273624 8.318788 9.591395 9.989067 9.142830 37 H 8.400239 9.247573 10.607271 11.219862 10.540251 38 H 10.119202 10.751898 12.137463 12.930041 12.418176 39 H 8.149510 8.248120 9.556509 10.664247 10.596350 40 H 5.864241 6.146297 7.505247 8.496109 8.300859 41 H 2.150608 1.083287 2.148086 3.408031 3.875818 42 H 3.911268 3.409100 2.149016 1.083462 2.163752 43 H 3.416498 3.876097 3.377990 2.163431 1.083862 44 H 2.925022 4.199724 5.183341 5.267821 4.318644 45 H 3.458653 4.418402 5.658209 6.139336 5.491777 46 H 3.407519 3.746555 4.843304 5.559320 5.336163 47 H 3.992936 4.705328 5.612291 5.937775 5.388535 48 H 2.641836 3.120468 3.880978 4.243856 3.898235 31 32 33 34 35 31 C 0.000000 32 H 5.358064 0.000000 33 H 3.460592 4.160439 0.000000 34 H 4.422874 5.347681 5.346983 0.000000 35 H 2.799325 6.840309 4.517584 3.499272 0.000000 36 H 7.785341 9.684949 7.854816 5.312710 5.176863 37 H 9.160413 9.945525 8.900923 5.792509 6.817743 38 H 11.059426 10.960557 10.677202 7.156251 8.937742 39 H 9.423098 8.583174 9.673239 5.002062 8.066158 40 H 7.082257 7.238107 7.655317 2.694407 5.606058 41 H 3.372396 4.444969 5.354522 3.167999 4.498541 42 H 3.386628 6.185887 5.781278 6.923121 6.015553 43 H 2.138821 6.477366 4.366115 6.548574 4.543592 44 H 3.035358 5.161970 2.477090 3.511195 2.428197 45 H 4.178559 4.858972 3.616670 2.359666 3.236100 46 H 4.342851 7.308705 6.678504 2.661350 3.061685 47 H 4.414574 8.394515 6.865212 3.930460 2.483676 48 H 3.110472 7.244605 6.074878 3.684343 2.487217 36 37 38 39 40 36 H 0.000000 37 H 2.238430 0.000000 38 H 4.673094 2.452824 0.000000 39 H 6.320063 4.958701 4.305782 0.000000 40 H 4.792410 4.302009 4.957828 2.470983 0.000000 41 H 8.257693 8.953898 10.257654 7.435160 5.486596 42 H 11.048637 12.301868 14.006223 11.656297 9.527364 43 H 9.633307 11.162051 13.141859 11.544505 9.211816 44 H 5.543149 6.760709 8.712988 7.926138 5.694562 45 H 4.883188 5.588891 7.269080 6.241468 4.150664 46 H 5.786414 6.829271 8.427178 6.464636 4.152133 47 H 5.425423 6.963598 8.893489 7.707071 5.344458 48 H 6.714543 8.094230 9.911969 8.124926 5.749389 41 42 43 44 45 41 H 0.000000 42 H 4.291915 0.000000 43 H 4.959289 2.519614 0.000000 44 H 4.645633 6.279083 4.789593 0.000000 45 H 4.443415 7.197517 6.176956 1.764438 0.000000 46 H 3.576125 6.518414 6.175760 4.678705 4.371912 47 H 4.885351 6.850497 5.977623 4.743962 4.918120 48 H 3.455444 5.145834 4.629685 4.409346 4.763696 46 47 48 46 H 0.000000 47 H 1.773356 0.000000 48 H 1.772851 1.770382 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): 0.2426179 0.0696498 0.0644184 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 3125.2128610626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-27856.chk" B after Tr= 0.214696 -0.054361 0.040000 Rot= 0.999984 0.001703 0.003226 -0.004347 Ang= 0.65 deg. B after Tr= 0.142659 -0.045105 0.024927 Rot= 0.999993 0.001383 0.001692 -0.003076 Ang= 0.43 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 913 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2434 2160. Error on total polarization charges = 0.00939 SCF Done: E(RM06L) = -1795.28421686 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000373585 0.002264801 -0.000675199 2 9 0.001489270 -0.000657296 0.000123846 3 9 -0.002200014 0.000927844 0.001436107 4 8 -0.002481190 0.001545634 0.002768588 5 7 -0.001354865 -0.005587371 -0.007961854 6 7 0.001223286 0.000821099 0.000574440 7 7 -0.002882729 -0.000083407 0.000370446 8 7 -0.000565659 0.000486577 0.001228857 9 7 -0.002747138 -0.004745546 0.000465510 10 6 -0.000133885 0.000454560 0.003676642 11 6 0.002913747 0.001760979 -0.001762753 12 6 0.001348899 -0.000416073 0.001410909 13 6 0.000451102 -0.002004100 0.001622220 14 6 0.001913455 0.003855690 0.002212872 15 6 -0.000687347 -0.000962043 -0.001632406 16 6 -0.002896322 -0.002381336 -0.000118338 17 6 0.000719046 -0.001490710 0.000188803 18 6 -0.000144353 0.000351108 0.000032892 19 6 0.006205015 0.008720842 -0.000671138 20 6 -0.000497656 -0.000034935 0.000270517 21 6 0.000431475 0.000353999 0.000352166 22 6 -0.001046193 -0.000306584 -0.001013761 23 6 -0.002298255 -0.003558531 0.000493847 24 6 -0.000606648 -0.000603635 0.000119884 25 6 0.000975977 -0.000193892 -0.000162509 26 6 -0.001136671 0.003181400 -0.000181814 27 6 0.000369353 0.000234177 -0.000479164 28 6 0.003598177 -0.001624411 -0.002455762 29 6 -0.001413331 0.000251076 0.000286947 30 6 0.001051047 -0.000055853 -0.000634950 31 6 0.000099518 0.001223841 0.002158033 32 1 -0.000199646 -0.000447495 -0.000282373 33 1 -0.000703920 -0.000391732 -0.000479999 34 1 0.001096071 -0.000664488 -0.001062658 35 1 -0.000561432 -0.000170389 -0.000530579 36 1 0.000226874 -0.000239141 -0.000031452 37 1 -0.000103744 0.000327921 -0.000240652 38 1 0.000013006 -0.000168996 0.000173519 39 1 0.000324603 -0.000120456 0.000038139 40 1 0.000021472 0.000197898 0.000243784 41 1 -0.000688419 0.000481203 -0.000277661 42 1 0.000258658 -0.000054994 -0.000141961 43 1 -0.000261371 -0.000129040 0.000288229 44 1 -0.001158174 0.000243336 -0.000109177 45 1 0.000763503 -0.000157298 0.000379608 46 1 0.000499742 0.000198250 0.000096373 47 1 0.000489071 -0.000041697 0.000005329 48 1 -0.000086989 -0.000590786 -0.000112349 ------------------------------------------------------------------- Cartesian Forces: Max 0.008720842 RMS 0.001760643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312283 RMS 0.001214561 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 15 DE= 3.51D-03 DEPred=-1.09D-03 R=-3.22D+00 Trust test=-3.22D+00 RLast= 9.19D-01 DXMaxT set to 1.02D-01 ITU= -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98201. Iteration 1 RMS(Cart)= 0.12202539 RMS(Int)= 0.02120730 Iteration 2 RMS(Cart)= 0.05110588 RMS(Int)= 0.00210382 Iteration 3 RMS(Cart)= 0.00386328 RMS(Int)= 0.00001231 Iteration 4 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000900 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29843 -0.00063 -0.00539 0.00000 -0.00539 3.29305 R2 3.23035 0.00165 0.00561 0.00000 0.00561 3.23596 R3 2.57360 -0.00129 -0.00158 0.00000 -0.00158 2.57202 R4 2.55645 -0.00278 -0.01024 0.00000 -0.01024 2.54621 R5 2.67094 -0.00135 -0.00711 0.00000 -0.00711 2.66383 R6 1.84230 -0.00085 -0.00204 0.00000 -0.00204 1.84026 R7 2.57137 0.00002 -0.00433 0.00000 -0.00435 2.56702 R8 2.55100 0.00111 -0.00043 0.00000 -0.00045 2.55055 R9 2.74277 -0.00218 -0.01031 0.00000 -0.01031 2.73246 R10 2.50716 -0.00079 -0.00004 0.00000 -0.00003 2.50713 R11 2.56710 0.00071 0.00173 0.00000 0.00174 2.56884 R12 2.50460 -0.00288 -0.00475 0.00000 -0.00474 2.49986 R13 2.46880 0.00030 0.00193 0.00000 0.00193 2.47073 R14 2.60844 -0.00092 -0.00263 0.00000 -0.00263 2.60580 R15 2.20994 -0.00001 -0.00031 0.00000 -0.00031 2.20963 R16 2.04439 -0.00018 -0.00083 0.00000 -0.00083 2.04356 R17 2.04295 0.00046 0.00137 0.00000 0.00137 2.04432 R18 2.94575 -0.00562 -0.01286 0.00000 -0.01286 2.93289 R19 2.06142 0.00113 0.00154 0.00000 0.00154 2.06296 R20 2.06491 0.00051 -0.00014 0.00000 -0.00014 2.06477 R21 2.96426 -0.00044 -0.00546 0.00000 -0.00546 2.95879 R22 2.86365 0.00125 0.00754 0.00000 0.00754 2.87120 R23 2.87856 0.00210 0.00776 0.00000 0.00776 2.88633 R24 2.83400 0.00116 0.00044 0.00000 0.00044 2.83444 R25 2.06697 0.00043 0.00109 0.00000 0.00109 2.06806 R26 2.06358 0.00026 0.00071 0.00000 0.00071 2.06429 R27 2.06564 -0.00041 -0.00160 0.00000 -0.00160 2.06405 R28 2.06610 -0.00007 -0.00060 0.00000 -0.00060 2.06550 R29 2.59992 -0.00055 -0.00081 0.00000 -0.00081 2.59911 R30 2.04203 -0.00011 -0.00027 0.00000 -0.00027 2.04176 R31 2.76457 0.00052 0.00158 0.00000 0.00158 2.76615 R32 2.69137 0.00047 -0.00089 0.00000 -0.00089 2.69048 R33 2.65403 -0.00033 -0.00041 0.00000 -0.00041 2.65362 R34 2.65070 0.00086 0.00182 0.00000 0.00182 2.65253 R35 2.61504 -0.00005 -0.00067 0.00000 -0.00067 2.61437 R36 2.05099 0.00011 0.00016 0.00000 0.00016 2.05115 R37 2.65265 0.00070 0.00154 0.00000 0.00154 2.65419 R38 2.04922 -0.00000 0.00046 0.00000 0.00046 2.04968 R39 2.65193 -0.00028 -0.00020 0.00000 -0.00020 2.65172 R40 2.61708 0.00004 -0.00007 0.00000 -0.00007 2.61702 R41 2.04907 0.00031 0.00087 0.00000 0.00087 2.04994 R42 2.04996 -0.00021 -0.00049 0.00000 -0.00049 2.04947 R43 2.63557 0.00099 0.00200 0.00000 0.00200 2.63758 R44 2.64029 -0.00200 -0.00385 0.00000 -0.00385 2.63644 R45 2.61855 0.00069 0.00184 0.00000 0.00184 2.62039 R46 2.04712 -0.00088 -0.00121 0.00000 -0.00121 2.04590 R47 2.61762 0.00071 0.00313 0.00000 0.00313 2.62075 R48 2.63014 -0.00017 -0.00202 0.00000 -0.00202 2.62812 R49 2.04745 0.00014 0.00062 0.00000 0.00062 2.04806 R50 2.61649 0.00028 0.00109 0.00000 0.00109 2.61758 R51 2.04820 -0.00000 0.00014 0.00000 0.00014 2.04834 A1 1.56089 -0.00036 -0.00106 0.00000 -0.00106 1.55983 A2 1.84033 0.00252 0.01599 0.00000 0.01599 1.85632 A3 1.91239 -0.00040 0.00287 0.00000 0.00291 1.91530 A4 2.11210 0.00287 0.00987 0.00000 0.00996 2.12207 A5 2.22277 -0.00209 0.01659 0.00000 0.01668 2.23945 A6 1.77714 -0.00061 -0.00224 0.00000 -0.00227 1.77487 A7 1.77931 -0.00036 -0.00056 0.00000 -0.00056 1.77875 A8 1.95268 0.00098 0.00093 0.00000 0.00093 1.95361 A9 2.02268 0.00067 0.00056 0.00000 0.00057 2.02325 A10 2.11589 -0.00062 -0.00221 0.00000 -0.00221 2.11368 A11 2.14413 -0.00001 0.00210 0.00000 0.00210 2.14624 A12 1.93284 0.00070 -0.00030 0.00000 -0.00032 1.93251 A13 2.14082 -0.00076 -0.00611 0.00000 -0.00610 2.13472 A14 2.20921 0.00005 0.00665 0.00000 0.00667 2.21587 A15 1.99450 -0.00391 -0.02551 0.00000 -0.02551 1.96899 A16 1.85848 0.00123 0.01838 0.00000 0.01837 1.87685 A17 1.90534 0.00119 -0.01831 0.00000 -0.01831 1.88703 A18 1.92886 -0.00070 0.00400 0.00000 0.00400 1.93285 A19 1.89191 0.00263 0.01384 0.00000 0.01385 1.90575 A20 1.88169 -0.00031 0.00855 0.00000 0.00855 1.89024 A21 1.92971 0.00120 -0.01258 0.00000 -0.01257 1.91713 A22 1.91165 -0.00104 0.01360 0.00000 0.01360 1.92525 A23 1.86020 0.00176 0.00544 0.00000 0.00544 1.86564 A24 1.88879 0.00138 0.01431 0.00000 0.01431 1.90310 A25 1.94811 -0.00470 -0.02056 0.00000 -0.02056 1.92755 A26 1.92545 0.00140 -0.00035 0.00000 -0.00035 1.92510 A27 1.94906 -0.00122 -0.00965 0.00000 -0.00965 1.93941 A28 1.92397 0.00161 -0.00252 0.00000 -0.00252 1.92145 A29 1.87416 0.00014 0.00527 0.00000 0.00527 1.87944 A30 1.92667 -0.00061 0.00074 0.00000 0.00074 1.92741 A31 1.90538 0.00035 0.00031 0.00000 0.00031 1.90569 A32 1.88256 -0.00022 0.00650 0.00000 0.00650 1.88906 A33 1.93425 -0.00076 -0.00784 0.00000 -0.00784 1.92641 A34 1.92921 0.00022 0.00302 0.00000 0.00302 1.93222 A35 1.92560 0.00095 0.00488 0.00000 0.00488 1.93048 A36 1.89367 0.00015 0.00011 0.00000 0.00011 1.89378 A37 1.89257 -0.00021 -0.00169 0.00000 -0.00169 1.89088 A38 1.88733 -0.00036 0.00156 0.00000 0.00156 1.88889 A39 1.98618 -0.00028 0.00132 0.00000 0.00133 1.98751 A40 2.12788 0.00114 0.01414 0.00000 0.01414 2.14203 A41 2.16839 -0.00085 -0.01477 0.00000 -0.01476 2.15363 A42 1.93207 0.00025 -0.00003 0.00000 -0.00002 1.93205 A43 2.10155 0.00015 0.00013 0.00000 0.00013 2.10168 A44 2.24926 -0.00039 0.00003 0.00000 0.00003 2.24930 A45 1.99267 -0.00058 -0.00093 0.00000 -0.00093 1.99174 A46 2.08891 0.00011 -0.00058 0.00000 -0.00058 2.08832 A47 2.20155 0.00046 0.00155 0.00000 0.00155 2.20310 A48 2.11733 -0.00032 -0.00150 0.00000 -0.00150 2.11583 A49 2.09505 0.00054 0.00161 0.00000 0.00161 2.09666 A50 2.07078 -0.00022 -0.00008 0.00000 -0.00008 2.07070 A51 2.11074 0.00003 0.00058 0.00000 0.00058 2.11133 A52 2.09963 -0.00038 -0.00288 0.00000 -0.00288 2.09676 A53 2.07277 0.00035 0.00228 0.00000 0.00228 2.07505 A54 2.09205 0.00031 0.00010 0.00000 0.00010 2.09216 A55 2.09923 -0.00012 0.00119 0.00000 0.00119 2.10042 A56 2.09190 -0.00019 -0.00131 0.00000 -0.00131 2.09060 A57 2.09534 0.00140 0.00078 0.00000 0.00078 2.09613 A58 2.09788 -0.00102 0.00010 0.00000 0.00010 2.09798 A59 2.08996 -0.00039 -0.00089 0.00000 -0.00089 2.08907 A60 2.09137 0.00019 0.00122 0.00000 0.00122 2.09259 A61 2.09199 -0.00025 -0.00180 0.00000 -0.00180 2.09019 A62 2.09980 0.00006 0.00060 0.00000 0.00060 2.10040 A63 2.11144 0.00007 -0.00092 0.00000 -0.00092 2.11052 A64 2.08105 -0.00006 -0.00126 0.00000 -0.00126 2.07979 A65 2.09062 -0.00000 0.00224 0.00000 0.00224 2.09286 A66 2.10335 0.00293 0.00292 0.00000 0.00292 2.10627 A67 2.13674 -0.00295 -0.00189 0.00000 -0.00189 2.13485 A68 2.04298 0.00001 -0.00114 0.00000 -0.00114 2.04184 A69 2.08846 0.00032 0.00398 0.00000 0.00398 2.09244 A70 2.09272 -0.00024 -0.00301 0.00000 -0.00301 2.08971 A71 2.10194 -0.00008 -0.00091 0.00000 -0.00091 2.10103 A72 2.06559 0.00067 0.00398 0.00000 0.00398 2.06957 A73 2.07314 0.00025 0.00185 0.00000 0.00185 2.07498 A74 2.14446 -0.00092 -0.00583 0.00000 -0.00583 2.13863 A75 2.06058 0.00009 0.00187 0.00000 0.00187 2.06245 A76 2.10398 -0.00031 -0.00373 0.00000 -0.00373 2.10026 A77 2.11862 0.00022 0.00185 0.00000 0.00185 2.12047 A78 2.07813 0.00027 0.00142 0.00000 0.00142 2.07954 A79 2.11752 0.00026 0.00291 0.00000 0.00291 2.12043 A80 2.08749 -0.00053 -0.00429 0.00000 -0.00429 2.08320 A81 2.07780 -0.00133 -0.00053 0.00000 -0.00053 2.07727 A82 2.05334 0.00110 0.00089 0.00000 0.00089 2.05423 A83 2.15176 0.00023 -0.00032 0.00000 -0.00032 2.15144 A84 3.17732 -0.00263 -0.03469 0.00000 -0.03469 3.14263 A85 2.99717 0.00931 0.14963 0.00000 0.14963 3.14680 D1 0.02137 -0.00087 -0.02335 0.00000 -0.02335 -0.00198 D2 3.12366 -0.00044 0.02241 0.00000 0.02240 -3.13713 D3 -0.01381 0.00080 0.02011 0.00000 0.02011 0.00630 D4 -3.13139 0.00026 0.01338 0.00000 0.01338 -3.11802 D5 1.14946 0.00215 0.07965 0.00000 0.07965 1.22911 D6 -0.93044 0.00036 0.06127 0.00000 0.06127 -0.86917 D7 -3.01340 -0.00177 0.05098 0.00000 0.05098 -2.96242 D8 0.01834 0.00085 -0.00606 0.00000 -0.00606 0.01227 D9 2.89508 0.00179 0.14717 0.00000 0.14718 3.04225 D10 -0.02905 -0.00038 0.01496 0.00000 0.01496 -0.01409 D11 3.13820 0.00001 0.00185 0.00000 0.00185 3.14004 D12 -2.88452 -0.00238 -0.14995 0.00000 -0.14994 -3.03446 D13 0.28272 -0.00198 -0.16306 0.00000 -0.16306 0.11967 D14 -0.96114 -0.00365 -0.37643 0.00000 -0.37642 -1.33756 D15 -3.09571 -0.00115 -0.37824 0.00000 -0.37824 2.80924 D16 1.16042 -0.00204 -0.38865 0.00000 -0.38865 0.77177 D17 1.86496 -0.00204 -0.19494 0.00000 -0.19494 1.67002 D18 -0.26961 0.00045 -0.19675 0.00000 -0.19675 -0.46636 D19 -2.29667 -0.00044 -0.20715 0.00000 -0.20716 -2.50383 D20 -0.00249 -0.00113 -0.00463 0.00000 -0.00462 -0.00712 D21 3.10651 0.00028 0.02018 0.00000 0.02018 3.12669 D22 -0.01407 0.00092 0.01321 0.00000 0.01321 -0.00086 D23 -3.12250 -0.00051 -0.01202 0.00000 -0.01202 -3.13451 D24 0.02521 -0.00029 -0.01633 0.00000 -0.01633 0.00888 D25 3.13992 -0.00072 -0.00270 0.00000 -0.00270 3.13721 D26 -0.02253 0.00065 0.01958 0.00000 0.01958 -0.00295 D27 -3.12378 0.00016 -0.02726 0.00000 -0.02726 3.13215 D28 0.01168 -0.00002 -0.00364 0.00000 -0.00364 0.00804 D29 -3.14099 -0.00004 0.00058 0.00000 0.00058 -3.14040 D30 1.28990 0.00110 -0.06679 0.00000 -0.06680 1.22311 D31 -2.89961 0.00141 -0.04880 0.00000 -0.04880 -2.94841 D32 -0.77761 0.00112 -0.05281 0.00000 -0.05280 -0.83042 D33 -2.89763 -0.00054 -0.05780 0.00000 -0.05780 -2.95542 D34 -0.80395 -0.00023 -0.03981 0.00000 -0.03981 -0.84376 D35 1.31804 -0.00052 -0.04381 0.00000 -0.04381 1.27424 D36 -0.83903 0.00026 -0.03648 0.00000 -0.03648 -0.87552 D37 1.25464 0.00057 -0.01849 0.00000 -0.01849 1.23615 D38 -2.90655 0.00028 -0.02249 0.00000 -0.02249 -2.92904 D39 -0.99670 -0.00014 0.00694 0.00000 0.00694 -0.98977 D40 1.15176 -0.00063 -0.00056 0.00000 -0.00056 1.15120 D41 -3.08494 0.00005 0.00889 0.00000 0.00889 -3.07605 D42 -3.10166 -0.00182 0.00519 0.00000 0.00520 -3.09647 D43 -0.95320 -0.00231 -0.00230 0.00000 -0.00230 -0.95550 D44 1.09329 -0.00163 0.00715 0.00000 0.00715 1.10044 D45 1.04562 0.00221 0.02161 0.00000 0.02161 1.06723 D46 -3.08910 0.00172 0.01411 0.00000 0.01411 -3.07499 D47 -1.04262 0.00241 0.02357 0.00000 0.02357 -1.01905 D48 -0.02349 0.00097 0.04526 0.00000 0.04526 0.02177 D49 3.13518 0.00133 0.05162 0.00000 0.05162 -3.09639 D50 2.08509 0.00082 0.02163 0.00000 0.02163 2.10672 D51 -1.03943 0.00119 0.02798 0.00000 0.02798 -1.01145 D52 -2.09746 0.00041 0.02588 0.00000 0.02588 -2.07157 D53 1.06120 0.00078 0.03224 0.00000 0.03224 1.09344 D54 1.07883 0.00026 -0.05128 0.00000 -0.05128 1.02754 D55 -3.10420 0.00009 -0.05430 0.00000 -0.05430 3.12468 D56 -1.01758 0.00039 -0.04726 0.00000 -0.04726 -1.06484 D57 -1.06810 -0.00051 -0.04188 0.00000 -0.04188 -1.10998 D58 1.03205 -0.00068 -0.04490 0.00000 -0.04490 0.98716 D59 3.11868 -0.00038 -0.03785 0.00000 -0.03785 3.08083 D60 -3.13463 -0.00009 -0.05046 0.00000 -0.05046 3.09810 D61 -1.03447 -0.00026 -0.05348 0.00000 -0.05348 -1.08795 D62 1.05215 0.00004 -0.04644 0.00000 -0.04644 1.00572 D63 2.37661 0.00012 -0.13798 0.00000 -0.13798 2.23863 D64 -0.80848 0.00062 -0.08743 0.00000 -0.08743 -0.89591 D65 -1.74509 -0.00074 -0.15146 0.00000 -0.15146 -1.89655 D66 1.35301 -0.00024 -0.10091 0.00000 -0.10091 1.25210 D67 0.33534 -0.00080 -0.14669 0.00000 -0.14669 0.18865 D68 -2.84975 -0.00030 -0.09614 0.00000 -0.09614 -2.94589 D69 0.00452 -0.00062 -0.01394 0.00000 -0.01394 -0.00942 D70 -3.12515 -0.00061 -0.01848 0.00000 -0.01848 3.13955 D71 3.11951 -0.00002 -0.00648 0.00000 -0.00648 3.11303 D72 -0.01016 -0.00000 -0.01102 0.00000 -0.01102 -0.02118 D73 2.99939 -0.00002 0.01330 0.00000 0.01330 3.01270 D74 -0.15094 0.00010 0.02187 0.00000 0.02187 -0.12908 D75 -0.15471 -0.00004 0.01807 0.00000 0.01807 -0.13665 D76 2.97813 0.00008 0.02663 0.00000 0.02663 3.00476 D77 3.13013 0.00005 0.00804 0.00000 0.00804 3.13817 D78 -0.02124 0.00002 0.00717 0.00000 0.00717 -0.01407 D79 -0.00284 -0.00007 -0.00041 0.00000 -0.00041 -0.00325 D80 3.12898 -0.00010 -0.00128 0.00000 -0.00128 3.12770 D81 -3.12769 -0.00013 -0.01178 0.00000 -0.01178 -3.13948 D82 0.00038 0.00003 -0.00460 0.00000 -0.00460 -0.00423 D83 0.00539 -0.00001 -0.00345 0.00000 -0.00345 0.00194 D84 3.13346 0.00015 0.00373 0.00000 0.00373 3.13719 D85 -0.00313 0.00027 0.00560 0.00000 0.00560 0.00248 D86 3.13942 -0.00006 -0.00022 0.00000 -0.00022 3.13921 D87 -3.13510 0.00030 0.00649 0.00000 0.00649 -3.12860 D88 0.00746 -0.00003 0.00067 0.00000 0.00067 0.00813 D89 -3.13727 -0.00052 -0.00626 0.00000 -0.00626 3.13966 D90 0.00663 -0.00038 -0.00700 0.00000 -0.00700 -0.00036 D91 0.00337 -0.00019 -0.00048 0.00000 -0.00048 0.00290 D92 -3.13591 -0.00006 -0.00121 0.00000 -0.00121 -3.13712 D93 3.13977 0.00043 0.00247 0.00000 0.00247 -3.14094 D94 0.00617 0.00014 -0.00376 0.00000 -0.00376 0.00241 D95 -0.00413 0.00030 0.00321 0.00000 0.00321 -0.00092 D96 -3.13773 0.00001 -0.00303 0.00000 -0.00303 -3.14075 D97 -0.00192 -0.00010 0.00203 0.00000 0.00203 0.00011 D98 -3.12992 -0.00026 -0.00517 0.00000 -0.00517 -3.13509 D99 3.13164 0.00019 0.00829 0.00000 0.00829 3.13993 D100 0.00365 0.00002 0.00109 0.00000 0.00109 0.00473 D101 -3.12314 -0.00010 -0.00165 0.00000 -0.00165 -3.12478 D102 0.00615 0.00018 0.00673 0.00000 0.00673 0.01288 D103 0.00228 -0.00048 -0.00769 0.00000 -0.00769 -0.00541 D104 3.13157 -0.00020 0.00069 0.00000 0.00069 3.13226 D105 0.00915 0.00009 -0.00201 0.00000 -0.00201 0.00715 D106 3.12438 0.00008 0.00011 0.00000 0.00011 3.12450 D107 -3.11592 0.00042 0.00409 0.00000 0.00409 -3.11183 D108 -0.00070 0.00041 0.00621 0.00000 0.00621 0.00551 D109 3.13926 0.00018 0.00258 0.00000 0.00258 -3.14134 D110 -0.00229 0.00021 0.00315 0.00000 0.00315 0.00086 D111 0.01004 -0.00010 -0.00583 0.00000 -0.00583 0.00420 D112 -3.13151 -0.00007 -0.00527 0.00000 -0.00527 -3.13678 D113 -3.14099 0.00020 0.00393 0.00000 0.00393 -3.13707 D114 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 D115 0.00055 0.00017 0.00336 0.00000 0.00336 0.00391 D116 3.14151 -0.00004 -0.00056 0.00000 -0.00056 3.14095 D117 0.00107 -0.00024 -0.00494 0.00000 -0.00494 -0.00387 D118 3.13184 -0.00015 0.00079 0.00000 0.00079 3.13263 D119 -3.13989 -0.00003 -0.00096 0.00000 -0.00096 -3.14085 D120 -0.00912 0.00006 0.00477 0.00000 0.00477 -0.00435 D121 3.11458 -0.00009 0.00222 0.00000 0.00222 3.11680 D122 -0.00100 -0.00005 0.00015 0.00000 0.00015 -0.00085 D123 -0.01638 -0.00019 -0.00343 0.00000 -0.00343 -0.01981 D124 -3.13196 -0.00015 -0.00550 0.00000 -0.00550 -3.13746 Item Value Threshold Converged? Maximum Force 0.009312 0.000002 NO RMS Force 0.001215 0.000001 NO Maximum Displacement 1.343038 0.000006 NO RMS Displacement 0.160325 0.000004 NO Predicted change in Energy=-2.040151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866858 8.166890 6.748734 2 9 0 -1.805175 10.932495 2.991735 3 9 0 2.396220 9.345833 -0.057102 4 8 0 1.191615 8.332113 4.472404 5 7 0 1.076128 11.298975 4.950868 6 7 0 2.368192 11.070687 5.302625 7 7 0 2.185807 12.997656 4.103265 8 7 0 -0.463093 7.293518 6.525983 9 7 0 3.529358 3.919742 12.086636 10 6 0 2.980823 12.121318 4.772494 11 6 0 0.993717 12.439068 4.233188 12 6 0 0.036271 10.330110 5.216929 13 6 0 0.059447 9.135195 4.226779 14 6 0 -1.250749 8.297081 4.406930 15 6 0 -1.248515 7.069978 3.497480 16 6 0 -1.406187 7.885751 5.840949 17 6 0 -2.136901 7.434920 8.113904 18 6 0 -0.854345 7.032788 7.822283 19 6 0 2.782537 4.454159 11.362836 20 6 0 0.075239 6.372885 8.740469 21 6 0 -0.227519 6.228842 10.104092 22 6 0 0.653240 5.600628 10.966406 23 6 0 1.871513 5.099414 10.479253 24 6 0 2.186632 5.239433 9.119049 25 6 0 1.296118 5.868857 8.265431 26 6 0 0.173743 9.633738 2.796085 27 6 0 1.248987 9.251456 1.992457 28 6 0 1.347533 9.732177 0.695540 29 6 0 0.409932 10.593859 0.146234 30 6 0 -0.663509 10.987338 0.938107 31 6 0 -0.759017 10.505220 2.233144 32 1 0 4.047640 12.260145 4.882350 33 1 0 0.054701 12.812898 3.847430 34 1 0 1.031943 7.885733 5.323042 35 1 0 -2.095719 8.939922 4.141549 36 1 0 -2.687896 7.327452 9.037065 37 1 0 -1.159021 6.621033 10.499863 38 1 0 0.410070 5.496869 12.018336 39 1 0 3.126925 4.852016 8.741537 40 1 0 1.536731 5.971842 7.212953 41 1 0 2.003753 8.583387 2.387590 42 1 0 0.522442 10.948333 -0.871747 43 1 0 -1.422957 11.665414 0.566125 44 1 0 -0.920707 10.853242 5.169297 45 1 0 0.172593 9.956105 6.234465 46 1 0 -0.386428 6.435838 3.716480 47 1 0 -2.157282 6.481275 3.640921 48 1 0 -1.197330 7.369381 2.447517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.784431 0.000000 3 F 8.683852 5.428132 0.000000 4 O 4.656198 4.234987 4.795323 0.000000 5 N 5.346907 3.503486 5.535085 3.007413 0.000000 6 N 6.158654 4.772452 5.630504 3.094089 1.358411 7 N 7.474238 4.629074 5.539742 4.784556 2.198939 8 N 2.567194 5.247308 7.464895 2.834418 4.570982 9 N 9.351098 12.663063 13.349039 9.105525 10.554175 10 C 7.330648 5.243108 5.600899 4.201118 2.082290 11 C 6.283591 3.412442 5.471901 4.118673 1.349692 12 C 3.931171 2.950470 5.861191 2.425104 1.445957 13 C 3.982603 2.869222 4.884313 1.409637 2.497978 14 C 2.848299 3.042297 5.858996 2.443492 3.836872 15 C 3.793797 3.935058 5.576617 2.915081 5.039912 16 C 1.742605 4.190449 7.167785 2.969971 4.313262 17 C 1.712398 6.211255 9.537615 5.014429 5.937952 18 C 2.547332 6.280604 8.831821 4.134718 5.492914 19 C 8.184740 11.536518 12.429509 8.065210 9.532926 20 C 3.980126 7.574559 9.571971 4.827137 6.295175 21 C 4.688343 8.671733 10.947579 6.176860 7.345847 22 C 6.063460 9.902928 11.772097 7.065616 8.296789 23 C 6.765969 10.178693 11.371990 6.855278 8.344474 24 C 6.302869 9.267656 10.055257 5.669748 7.438079 25 C 4.991162 7.941682 9.086481 4.523893 6.365604 26 C 5.198108 2.375114 3.628080 2.353792 2.868868 27 C 6.382682 3.626618 2.350689 2.645491 3.602001 28 C 7.540051 4.080790 1.347395 4.031029 4.542723 29 C 7.760189 3.621912 2.354623 4.943912 4.901582 30 C 6.824446 2.350277 3.612051 4.794055 4.384713 31 C 5.504664 1.361055 4.067545 3.679897 3.373993 32 H 8.249146 6.292259 5.968131 4.873845 3.123848 33 H 6.207935 2.779796 5.722640 4.664825 2.133740 34 H 4.160804 4.771476 5.739259 0.973825 3.433757 35 H 2.826596 2.318801 6.162057 3.359385 4.034940 36 H 2.444002 7.093768 10.612539 6.074215 6.829194 37 H 4.401971 8.682062 11.467945 6.692050 7.594101 38 H 6.755440 10.767212 12.828698 8.098796 9.168270 39 H 7.133378 9.713807 9.906784 5.837979 7.754884 40 H 4.942199 7.320867 8.060784 3.633262 5.805819 41 H 6.551023 4.515666 2.590728 2.251479 3.847766 42 H 8.791786 4.510493 2.596670 5.987683 5.859382 43 H 7.249081 2.562586 4.511648 5.762456 5.060204 44 H 3.674046 2.351667 6.370991 3.362091 2.057605 45 H 3.564271 3.921759 6.700802 2.603961 2.065743 46 H 4.282947 4.770537 5.518254 2.580214 5.226173 47 H 3.606008 4.512071 6.528050 3.915620 5.948204 48 H 4.682287 3.655329 4.805526 3.276291 5.184312 6 7 8 9 10 6 N 0.000000 7 N 2.277046 0.000000 8 N 4.876452 6.739690 0.000000 9 N 9.925075 12.163382 7.631703 0.000000 10 C 1.326718 1.359370 6.184087 11.002881 0.000000 11 C 2.214802 1.322867 5.818582 11.861072 2.083365 12 C 2.448195 3.602299 3.344230 10.024338 3.475103 13 C 3.199044 4.410813 2.991848 10.050800 4.212977 14 C 4.646707 5.830740 2.473444 10.049299 5.715297 15 C 5.687248 6.877420 3.136668 10.321127 6.710364 16 C 4.967851 6.484869 1.307454 8.893673 6.190919 17 C 6.435678 8.106482 2.311519 7.761802 7.701847 18 C 5.747873 7.658542 1.378932 6.862406 7.064196 19 C 8.981997 11.227145 6.480063 1.169286 10.112232 20 C 6.256656 8.357377 2.457910 5.398673 7.565165 21 C 7.296250 9.362206 3.740574 4.834930 8.569753 22 C 8.058599 10.206248 4.881541 3.514591 9.289865 23 C 7.918350 10.155502 5.088499 2.593020 9.116183 24 C 6.971483 9.238404 4.238432 3.514409 8.178241 25 C 6.081661 8.302707 2.854849 4.836116 7.357452 26 C 3.628109 4.131957 4.449081 11.411583 4.239569 27 C 3.939472 4.400814 5.226624 11.641293 4.354764 28 C 4.904956 4.793605 6.574153 12.973120 4.999719 29 C 5.536291 4.958838 7.235718 14.030247 5.508620 30 C 5.314808 4.709374 6.701405 13.849937 5.410138 31 C 4.418247 4.287375 5.369456 12.603570 4.800675 32 H 2.100473 2.148795 6.907650 11.033253 1.081406 33 H 3.241162 2.154344 6.156810 12.611342 3.145825 34 H 3.453970 5.380615 2.008212 8.228752 4.694829 35 H 5.080823 5.898995 3.325904 10.952995 6.024173 36 H 7.315865 8.958046 3.355062 7.717941 8.561665 37 H 7.697527 9.631492 4.090021 5.638769 8.955121 38 H 8.944409 11.048230 5.844339 3.495990 10.148611 39 H 7.146583 9.420760 4.874201 3.495822 8.283562 40 H 5.508076 7.710611 2.493602 5.651058 6.771802 41 H 3.849273 4.739458 4.987523 10.869615 4.377144 42 H 6.445513 5.631807 8.309955 15.045342 6.267136 43 H 6.095978 5.225840 7.453504 14.739166 6.106936 44 H 3.298776 3.922418 3.836880 10.757606 4.121579 45 H 2.632731 4.224461 2.752899 9.052815 3.835578 46 H 5.620108 7.058573 2.938502 9.577245 6.691654 47 H 6.656116 7.844706 3.442905 10.499020 7.713019 48 H 5.879138 6.772341 4.144725 11.276268 6.741171 11 12 13 14 15 11 C 0.000000 12 C 2.516378 0.000000 13 C 3.433436 1.552017 0.000000 14 C 4.714220 2.538842 1.565726 0.000000 15 C 5.864810 3.903285 2.551031 1.527378 0.000000 16 C 5.392321 2.906023 2.512914 1.499922 2.486402 17 C 7.064151 4.636514 4.777511 3.907716 4.715271 18 C 6.747207 4.295742 4.264127 3.663361 4.342888 19 C 10.853135 8.935376 8.958271 8.911794 9.217142 20 C 7.613000 5.298725 5.291881 4.923448 5.452266 21 C 8.632835 6.385479 6.562929 6.146728 6.737749 22 C 9.602938 7.470284 7.633369 7.343212 7.846051 23 C 9.677519 7.643320 7.659278 7.539675 7.897015 24 C 8.782337 6.765027 6.605769 6.585505 6.837629 25 C 7.714798 5.548275 5.339385 5.222149 5.536353 26 C 3.256916 2.522760 1.519373 2.531926 3.014571 27 C 3.904730 3.609902 2.533914 3.604051 3.641628 28 C 4.468490 4.745513 3.805944 4.752366 4.655925 29 C 4.522034 5.091280 4.347572 5.117281 5.137998 30 C 3.963771 4.385198 3.842976 4.428890 4.715754 31 C 3.288164 3.092914 2.553710 3.137358 3.693107 32 H 3.127279 4.464086 5.108892 6.633613 7.543537 33 H 1.081807 2.835507 3.697219 4.733903 5.899318 34 H 4.682105 2.641515 1.925797 2.493822 3.032923 35 H 4.668730 2.763050 2.165672 1.094370 2.151573 36 H 7.922130 5.570501 5.827065 4.944060 5.729321 37 H 8.817881 6.564706 6.867113 6.319920 7.017330 38 H 10.447167 8.352190 8.606318 8.278467 8.822163 39 H 9.079601 7.210029 6.938161 7.058422 7.180805 40 H 7.141350 5.022947 4.594171 4.588088 4.771607 41 H 4.392344 3.863572 2.732661 3.840766 3.754932 42 H 5.338984 6.139262 5.431096 6.167477 6.104758 43 H 4.459395 5.053945 4.690407 5.111468 5.453559 44 H 2.656344 1.091670 2.191057 2.687767 4.149158 45 H 3.293093 1.092631 2.171980 2.849236 4.223785 46 H 6.181470 4.194684 2.783116 2.165178 1.092378 47 H 6.765713 4.702021 3.507193 2.169268 1.092247 48 H 5.804398 4.237609 2.804168 2.168589 1.093017 16 17 18 19 20 16 C 0.000000 17 C 2.429715 0.000000 18 C 2.226603 1.375391 0.000000 19 C 7.733851 6.606161 5.693132 0.000000 20 C 3.590349 2.532601 1.463785 4.229394 0.000000 21 C 4.723239 3.010184 2.499178 3.714078 1.404235 22 C 5.977736 4.391615 3.769536 2.450603 2.425955 23 C 6.326203 5.207384 4.269394 1.423740 2.805654 24 C 5.536902 4.952113 3.761020 2.450783 2.426111 25 C 4.153123 3.776392 2.485078 3.715471 1.403657 26 C 3.850043 6.201054 5.751919 10.345195 6.780750 27 C 4.870933 7.227458 6.582809 10.638131 7.429639 28 C 6.121070 8.511803 7.932556 11.987824 8.810475 29 C 6.562158 8.941421 8.555779 13.005280 9.580685 30 C 5.848870 8.141414 7.941459 12.776253 9.094823 31 C 4.505186 6.775591 6.580680 11.511264 7.753545 32 H 7.056802 8.483766 7.745833 10.224021 8.082382 33 H 5.512266 7.206147 7.073576 11.566802 8.088017 34 H 2.492529 4.246612 3.245274 7.163755 3.857823 35 H 2.115347 4.248097 4.327351 9.801348 5.696736 36 H 3.488500 1.080450 2.219106 6.602322 2.938382 37 H 4.833847 2.703971 2.726133 4.579950 2.163432 38 H 6.867725 5.048534 4.643775 2.673111 3.409387 39 H 6.177868 5.896879 4.631555 2.673593 3.409667 40 H 3.769112 4.055598 2.685914 4.590961 2.151766 41 H 4.903068 7.159236 6.333165 9.910200 6.997468 42 H 7.626225 10.007902 9.633961 14.034505 10.655019 43 H 6.489214 8.681921 8.627652 13.647613 9.852683 44 H 3.081041 4.672768 4.651732 9.644802 5.815392 45 H 2.633204 3.901593 3.481602 7.961370 4.373672 46 H 2.766862 4.837319 4.175274 8.510943 5.045549 47 H 2.716031 4.573557 4.414250 9.388236 5.567880 48 H 3.438844 5.744130 5.396207 10.189248 6.497207 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 2.412943 1.404537 0.000000 24 C 2.788793 2.427856 1.403232 0.000000 25 C 2.414899 2.789356 2.413323 1.384866 0.000000 26 C 8.072254 9.124146 9.081497 7.958738 6.734077 27 C 8.781508 9.706453 9.468511 8.231878 7.127019 28 C 10.162431 11.092450 10.837808 9.583546 8.498891 29 C 10.891218 11.919214 11.793914 10.598959 9.435694 30 C 10.336762 11.459375 11.494671 10.396612 9.150337 31 C 8.973389 10.115303 10.204937 9.155384 7.880858 32 H 9.050978 9.637784 9.345423 8.408530 7.737227 33 H 9.087092 10.151596 10.333426 9.470610 8.323434 34 H 5.214400 6.100220 5.920723 4.769264 3.577042 35 H 6.811170 8.079996 8.405648 7.537085 6.159740 36 H 2.898093 4.226993 5.275630 5.303544 4.312226 37 H 1.085423 2.131473 3.391148 3.874127 3.403845 38 H 2.146307 1.084644 2.159297 3.410031 3.873984 39 H 3.873564 3.410217 2.157989 1.084784 2.147672 40 H 3.396661 3.873857 3.397340 2.142894 1.084532 41 H 8.370595 9.182419 8.810820 7.518511 6.512943 42 H 11.971010 12.990648 12.840368 11.626568 10.482732 43 H 11.043468 12.217122 12.338395 11.290477 10.013629 44 H 6.798367 7.979583 8.312561 7.534651 6.272517 45 H 5.387633 6.449223 6.670233 5.884231 4.700291 46 H 6.392940 7.371561 7.253924 6.102440 4.883173 47 H 6.749835 7.895398 8.056271 7.100820 5.804061 48 H 7.801570 8.895200 8.892656 7.777996 6.505151 26 27 28 29 30 26 C 0.000000 27 C 1.395746 0.000000 28 C 2.408270 1.386650 0.000000 29 C 2.828308 2.431994 1.386841 0.000000 30 C 2.446489 2.789728 2.382972 1.390742 0.000000 31 C 1.395143 2.379482 2.720179 2.393635 1.385165 32 H 5.124216 5.023560 5.586643 6.200018 6.274712 33 H 3.350605 4.189405 4.593111 4.330032 3.508940 34 H 3.190226 3.606259 4.992267 5.875388 5.632244 35 H 2.728024 3.987820 4.935447 4.997633 4.062658 36 H 7.242774 8.296225 9.573320 9.965582 9.115155 37 H 8.378594 9.224618 10.587104 11.200115 10.523181 38 H 10.110363 10.738666 12.125279 12.919988 12.412466 39 H 8.181353 8.272352 9.577071 10.687845 10.625587 40 H 5.897113 6.171892 7.526792 8.518875 8.328863 41 H 2.149196 1.082645 2.147878 3.406749 3.872244 42 H 3.911872 3.407480 2.148534 1.083788 2.164156 43 H 3.413192 3.873099 3.380793 2.164260 1.083936 44 H 2.883947 4.167206 5.139670 5.202791 4.241121 45 H 3.453459 4.432808 5.666597 6.126141 5.460212 46 H 3.374535 3.684365 4.795681 5.538049 5.339690 47 H 4.010667 4.689776 5.614923 5.976351 5.462707 48 H 2.669954 3.119896 3.889545 4.275096 3.956374 31 32 33 34 35 31 C 0.000000 32 H 5.762118 0.000000 33 H 2.931456 4.161749 0.000000 34 H 4.429076 5.331428 5.235397 0.000000 35 H 2.806945 7.022360 4.439680 3.505640 0.000000 36 H 7.753201 9.325266 8.033945 5.286100 5.188141 37 H 9.142513 9.511327 9.168814 5.761880 6.832481 38 H 11.054425 10.483135 10.973343 7.135850 8.954181 39 H 9.456132 8.403655 9.836995 5.027772 8.071361 40 H 7.114807 7.160945 7.766801 2.736705 5.606934 41 H 3.369005 4.890792 4.880441 3.169861 4.473161 42 H 3.388043 6.874409 5.095686 6.929251 6.001802 43 H 2.136778 6.993635 3.777189 6.552922 4.545831 44 H 2.961124 5.171672 2.557147 3.555642 2.469355 45 H 4.144875 4.706676 3.724660 2.419837 3.249333 46 H 4.347295 7.412339 6.393640 2.587473 3.061502 47 H 4.486548 8.569571 6.710064 3.869520 2.509853 48 H 3.173572 7.573487 5.758404 3.674905 2.478598 36 37 38 39 40 36 H 0.000000 37 H 2.230754 0.000000 38 H 4.672944 2.455922 0.000000 39 H 6.326710 4.958877 4.305176 0.000000 40 H 4.797138 4.300267 4.958494 2.473721 0.000000 41 H 8.234347 8.925410 10.238050 7.453676 5.506578 42 H 11.027312 12.282766 13.995904 11.677484 9.547598 43 H 9.600772 11.144262 13.136364 11.574160 9.238876 44 H 5.523929 6.810530 8.796081 8.072109 5.834690 45 H 4.790281 5.575798 7.307144 6.408214 4.323501 46 H 5.865182 6.829749 8.392668 6.332720 4.017357 47 H 5.487799 6.932614 8.817110 7.522872 5.163784 48 H 6.756160 8.087136 9.883856 8.040585 5.669003 41 42 43 44 45 41 H 0.000000 42 H 4.290750 0.000000 43 H 4.955701 2.523144 0.000000 44 H 4.630617 6.211758 4.701177 0.000000 45 H 4.476153 7.183673 6.131688 1.770521 0.000000 46 H 3.477195 6.499268 6.192543 4.680769 4.364062 47 H 4.827414 6.892003 6.071977 4.793657 4.922320 48 H 3.424082 5.175329 4.695364 4.429661 4.786315 46 47 48 46 H 0.000000 47 H 1.773047 0.000000 48 H 1.771816 1.770439 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): 0.2425772 0.0694926 0.0646521 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 3124.9562919689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.009059 -0.003339 0.005162 Rot= 1.000000 0.000159 -0.000175 0.000174 Ang= 0.03 deg. B after Tr= -0.223391 0.053051 -0.033169 Rot= 0.999983 -0.001542 -0.003397 0.004519 Ang= -0.67 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1282 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1956 188. Error on total polarization charges = 0.00937 SCF Done: E(RM06L) = -1795.28772554 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029191 -0.000216523 -0.000130530 2 9 0.000207877 0.000023094 -0.000070884 3 9 0.000153628 -0.000064584 -0.000127118 4 8 0.000115231 0.000076404 -0.000051277 5 7 -0.000182185 -0.000070801 -0.000287781 6 7 0.000180873 0.000240028 0.000395120 7 7 -0.000002682 -0.000026534 0.000050888 8 7 -0.000141994 0.000156293 -0.000043632 9 7 -0.000051830 0.000237509 -0.000010016 10 6 0.000085221 -0.000072101 -0.000189481 11 6 -0.000201273 -0.000321727 -0.000067685 12 6 0.000114760 -0.000252918 -0.000208081 13 6 -0.000512472 -0.000054899 -0.000064793 14 6 0.000491817 0.000545929 0.000203830 15 6 -0.000141254 -0.000048809 0.000053178 16 6 0.000073023 -0.000117147 0.000106245 17 6 -0.000015022 0.000034073 -0.000002708 18 6 0.000060803 -0.000104167 0.000060417 19 6 0.000080791 -0.000445948 -0.000048374 20 6 -0.000011173 -0.000050392 -0.000045468 21 6 0.000016851 -0.000011282 -0.000014576 22 6 -0.000002743 0.000030347 -0.000123338 23 6 0.000011225 0.000162719 0.000072447 24 6 -0.000030739 0.000044480 0.000043790 25 6 -0.000093717 -0.000007502 0.000018288 26 6 0.000047165 0.000019310 0.000034858 27 6 0.000131720 0.000008084 0.000095482 28 6 -0.000349633 0.000164566 0.000132192 29 6 0.000218504 -0.000074390 -0.000132064 30 6 0.000012178 -0.000055370 0.000143126 31 6 -0.000228077 0.000012236 0.000010199 32 1 0.000033997 0.000001001 0.000038347 33 1 -0.000031088 0.000179379 0.000107874 34 1 -0.000055113 -0.000126474 0.000004685 35 1 -0.000031506 0.000084047 -0.000026943 36 1 0.000032873 0.000069567 0.000030156 37 1 0.000001716 0.000023510 0.000038561 38 1 0.000002869 0.000007560 0.000028829 39 1 0.000024712 -0.000001556 -0.000016829 40 1 0.000051322 0.000004194 -0.000000906 41 1 -0.000045593 0.000015023 0.000004621 42 1 -0.000026773 0.000012711 0.000028700 43 1 -0.000015618 0.000005057 -0.000008901 44 1 -0.000079462 0.000148516 -0.000051702 45 1 0.000078914 -0.000118502 0.000003511 46 1 0.000054075 0.000001131 0.000019827 47 1 0.000003870 -0.000021323 0.000016734 48 1 -0.000006875 -0.000043822 -0.000018820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545929 RMS 0.000136144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431382 RMS 0.000080653 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00196 0.00413 0.00496 0.00842 Eigenvalues --- 0.01025 0.01232 0.01273 0.01408 0.01596 Eigenvalues --- 0.01693 0.01794 0.01839 0.02025 0.02046 Eigenvalues --- 0.02098 0.02123 0.02132 0.02165 0.02174 Eigenvalues --- 0.02181 0.02191 0.02205 0.02211 0.02219 Eigenvalues --- 0.02229 0.02232 0.02244 0.02253 0.02259 Eigenvalues --- 0.02261 0.02354 0.02428 0.02500 0.02528 Eigenvalues --- 0.03402 0.03832 0.04441 0.04624 0.05041 Eigenvalues --- 0.05491 0.05599 0.05622 0.05955 0.06290 Eigenvalues --- 0.06909 0.07706 0.08416 0.09592 0.12317 Eigenvalues --- 0.14120 0.15710 0.15952 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16025 0.16088 0.16190 0.17132 Eigenvalues --- 0.18749 0.19679 0.19754 0.21953 0.22036 Eigenvalues --- 0.22395 0.22633 0.23333 0.23510 0.23529 Eigenvalues --- 0.23901 0.24521 0.24807 0.24937 0.24992 Eigenvalues --- 0.25000 0.25060 0.25255 0.25870 0.26509 Eigenvalues --- 0.28492 0.29529 0.29908 0.30063 0.30892 Eigenvalues --- 0.32781 0.33589 0.33879 0.34450 0.34479 Eigenvalues --- 0.34518 0.34556 0.34799 0.35220 0.35392 Eigenvalues --- 0.35406 0.35440 0.35480 0.35518 0.35633 Eigenvalues --- 0.35702 0.35927 0.36192 0.36658 0.36711 Eigenvalues --- 0.39281 0.40979 0.41436 0.42269 0.42539 Eigenvalues --- 0.42904 0.43815 0.44121 0.45150 0.45485 Eigenvalues --- 0.46648 0.46720 0.46746 0.46933 0.47206 Eigenvalues --- 0.47757 0.47994 0.48603 0.50554 0.51323 Eigenvalues --- 0.52893 0.53358 0.53933 0.56466 0.59260 Eigenvalues --- 0.63430 0.67149 1.22169 RFO step: Lambda=-1.17936463D-05 EMin= 1.75914562D-03 Quartic linear search produced a step of 0.07376. Iteration 1 RMS(Cart)= 0.00861927 RMS(Int)= 0.00002119 Iteration 2 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 -0.00007 0.00001 -0.00006 -0.00005 3.29299 R2 3.23596 0.00004 -0.00001 0.00005 0.00004 3.23600 R3 2.57202 -0.00019 0.00000 -0.00033 -0.00033 2.57169 R4 2.54621 0.00021 0.00001 0.00022 0.00024 2.54645 R5 2.66383 0.00007 0.00001 0.00021 0.00022 2.66405 R6 1.84026 0.00007 0.00000 0.00005 0.00005 1.84031 R7 2.56702 0.00025 0.00001 0.00024 0.00025 2.56727 R8 2.55055 -0.00014 -0.00000 -0.00017 -0.00017 2.55038 R9 2.73246 -0.00014 0.00001 -0.00006 -0.00004 2.73242 R10 2.50713 -0.00001 0.00000 -0.00002 -0.00002 2.50712 R11 2.56884 0.00002 -0.00000 0.00006 0.00006 2.56890 R12 2.49986 0.00007 0.00001 0.00009 0.00010 2.49996 R13 2.47073 -0.00017 -0.00000 -0.00015 -0.00015 2.47058 R14 2.60580 -0.00002 0.00000 0.00000 0.00000 2.60581 R15 2.20963 -0.00015 0.00000 -0.00001 -0.00001 2.20962 R16 2.04356 0.00004 0.00000 0.00002 0.00002 2.04358 R17 2.04432 0.00005 -0.00000 0.00004 0.00004 2.04436 R18 2.93289 -0.00036 0.00002 -0.00044 -0.00042 2.93247 R19 2.06296 0.00014 -0.00000 0.00013 0.00012 2.06308 R20 2.06477 0.00005 0.00000 -0.00002 -0.00002 2.06475 R21 2.95879 -0.00043 0.00001 -0.00097 -0.00097 2.95783 R22 2.87120 -0.00007 -0.00001 0.00003 0.00002 2.87122 R23 2.88633 0.00005 -0.00001 0.00023 0.00022 2.88654 R24 2.83444 0.00002 -0.00000 0.00018 0.00018 2.83462 R25 2.06806 0.00008 -0.00000 0.00012 0.00012 2.06818 R26 2.06429 0.00005 -0.00000 0.00009 0.00009 2.06438 R27 2.06405 0.00001 0.00000 -0.00005 -0.00005 2.06400 R28 2.06550 0.00001 0.00000 0.00003 0.00003 2.06553 R29 2.59911 0.00002 0.00000 0.00001 0.00002 2.59913 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76615 -0.00004 -0.00000 -0.00005 -0.00005 2.76610 R32 2.69048 0.00008 0.00000 -0.00001 -0.00001 2.69047 R33 2.65362 -0.00001 0.00000 0.00008 0.00008 2.65370 R34 2.65253 -0.00004 -0.00000 0.00010 0.00009 2.65262 R35 2.61437 -0.00002 0.00000 -0.00006 -0.00006 2.61431 R36 2.05115 0.00002 -0.00000 -0.00001 -0.00001 2.05114 R37 2.65419 -0.00000 -0.00000 0.00011 0.00011 2.65430 R38 2.04968 0.00003 -0.00000 0.00004 0.00004 2.04972 R39 2.65172 -0.00005 0.00000 0.00002 0.00002 2.65174 R40 2.61702 -0.00002 0.00000 -0.00005 -0.00005 2.61696 R41 2.04994 0.00003 -0.00000 0.00006 0.00006 2.05000 R42 2.04947 0.00001 0.00000 -0.00000 -0.00000 2.04947 R43 2.63758 -0.00003 -0.00000 0.00002 0.00002 2.63759 R44 2.63644 -0.00001 0.00001 -0.00011 -0.00010 2.63633 R45 2.62039 0.00001 -0.00000 0.00005 0.00005 2.62044 R46 2.04590 -0.00004 0.00000 -0.00007 -0.00007 2.04584 R47 2.62075 -0.00014 -0.00000 -0.00010 -0.00011 2.62064 R48 2.62812 0.00008 0.00000 0.00007 0.00007 2.62819 R49 2.04806 -0.00003 -0.00000 -0.00003 -0.00003 2.04803 R50 2.61758 -0.00005 -0.00000 -0.00003 -0.00003 2.61755 R51 2.04834 0.00002 -0.00000 0.00001 0.00000 2.04835 A1 1.55983 0.00000 0.00000 0.00003 0.00003 1.55985 A2 1.85632 0.00002 -0.00002 -0.00001 -0.00004 1.85628 A3 1.91530 0.00003 -0.00000 0.00019 0.00018 1.91548 A4 2.12207 0.00021 -0.00001 -0.00014 -0.00015 2.12192 A5 2.23945 -0.00023 -0.00002 0.00042 0.00040 2.23985 A6 1.77487 -0.00002 0.00000 -0.00007 -0.00007 1.77480 A7 1.77875 0.00011 0.00000 0.00018 0.00018 1.77894 A8 1.95361 0.00008 -0.00000 0.00010 0.00009 1.95370 A9 2.02325 -0.00006 -0.00000 -0.00008 -0.00008 2.02316 A10 2.11368 0.00001 0.00000 -0.00011 -0.00011 2.11357 A11 2.14624 0.00005 -0.00000 0.00017 0.00017 2.14641 A12 1.93251 -0.00006 -0.00000 -0.00018 -0.00018 1.93233 A13 2.13472 0.00011 0.00001 0.00052 0.00053 2.13525 A14 2.21587 -0.00006 -0.00001 -0.00036 -0.00037 2.21550 A15 1.96899 0.00011 0.00003 0.00040 0.00044 1.96943 A16 1.87685 -0.00013 -0.00002 -0.00010 -0.00013 1.87672 A17 1.88703 0.00004 0.00002 -0.00048 -0.00046 1.88657 A18 1.93285 -0.00002 -0.00001 -0.00000 -0.00001 1.93285 A19 1.90575 -0.00007 -0.00002 -0.00006 -0.00008 1.90568 A20 1.89024 0.00007 -0.00001 0.00022 0.00021 1.89045 A21 1.91713 0.00013 0.00002 0.00008 0.00009 1.91723 A22 1.92525 -0.00002 -0.00002 0.00021 0.00019 1.92544 A23 1.86564 -0.00014 -0.00001 -0.00004 -0.00005 1.86560 A24 1.90310 -0.00019 -0.00002 -0.00065 -0.00067 1.90243 A25 1.92755 -0.00004 0.00003 -0.00002 0.00001 1.92756 A26 1.92510 0.00026 0.00000 0.00045 0.00045 1.92555 A27 1.93941 0.00006 0.00001 0.00000 0.00001 1.93942 A28 1.92145 0.00011 0.00000 0.00050 0.00050 1.92195 A29 1.87944 -0.00003 -0.00001 0.00023 0.00022 1.87966 A30 1.92741 -0.00022 -0.00000 -0.00081 -0.00081 1.92659 A31 1.90569 0.00004 -0.00000 -0.00012 -0.00012 1.90556 A32 1.88906 0.00005 -0.00001 0.00024 0.00023 1.88929 A33 1.92641 -0.00006 0.00001 -0.00028 -0.00027 1.92615 A34 1.93222 0.00001 -0.00000 -0.00003 -0.00003 1.93219 A35 1.93048 0.00008 -0.00001 0.00040 0.00039 1.93087 A36 1.89378 0.00001 -0.00000 -0.00006 -0.00006 1.89372 A37 1.89088 -0.00001 0.00000 -0.00003 -0.00002 1.89085 A38 1.88889 -0.00002 -0.00000 -0.00001 -0.00001 1.88888 A39 1.98751 0.00000 -0.00000 -0.00003 -0.00003 1.98748 A40 2.14203 0.00004 -0.00002 -0.00002 -0.00004 2.14199 A41 2.15363 -0.00004 0.00002 0.00005 0.00008 2.15371 A42 1.93205 -0.00003 0.00000 -0.00003 -0.00003 1.93202 A43 2.10168 0.00002 -0.00000 0.00005 0.00005 2.10173 A44 2.24930 0.00001 -0.00000 -0.00001 -0.00001 2.24928 A45 1.99174 -0.00006 0.00000 -0.00005 -0.00005 1.99169 A46 2.08832 -0.00004 0.00000 -0.00009 -0.00009 2.08824 A47 2.20310 0.00010 -0.00000 0.00014 0.00014 2.20324 A48 2.11583 0.00006 0.00000 0.00004 0.00004 2.11587 A49 2.09666 -0.00004 -0.00000 -0.00006 -0.00007 2.09659 A50 2.07070 -0.00002 0.00000 0.00003 0.00003 2.07072 A51 2.11133 -0.00002 -0.00000 -0.00007 -0.00007 2.11126 A52 2.09676 0.00004 0.00000 0.00015 0.00015 2.09691 A53 2.07505 -0.00002 -0.00000 -0.00009 -0.00009 2.07496 A54 2.09216 0.00004 -0.00000 0.00002 0.00002 2.09217 A55 2.10042 -0.00002 -0.00000 -0.00010 -0.00011 2.10032 A56 2.09060 -0.00002 0.00000 0.00009 0.00009 2.09068 A57 2.09613 0.00007 -0.00000 0.00002 0.00002 2.09615 A58 2.09798 -0.00002 -0.00000 -0.00007 -0.00007 2.09791 A59 2.08907 -0.00005 0.00000 0.00005 0.00005 2.08913 A60 2.09259 0.00002 -0.00000 -0.00007 -0.00007 2.09252 A61 2.09019 -0.00000 0.00000 0.00015 0.00015 2.09034 A62 2.10040 -0.00002 -0.00000 -0.00008 -0.00008 2.10032 A63 2.11052 0.00002 0.00000 0.00004 0.00004 2.11056 A64 2.07979 0.00003 0.00000 0.00020 0.00020 2.07999 A65 2.09286 -0.00005 -0.00000 -0.00023 -0.00023 2.09263 A66 2.10627 -0.00017 -0.00000 0.00008 0.00007 2.10634 A67 2.13485 0.00016 0.00000 -0.00006 -0.00006 2.13479 A68 2.04184 0.00001 0.00000 -0.00001 -0.00001 2.04183 A69 2.09244 -0.00001 -0.00001 -0.00000 -0.00001 2.09243 A70 2.08971 -0.00002 0.00000 -0.00006 -0.00006 2.08965 A71 2.10103 0.00003 0.00000 0.00006 0.00006 2.10109 A72 2.06957 -0.00002 -0.00001 -0.00006 -0.00006 2.06951 A73 2.07498 -0.00004 -0.00000 -0.00001 -0.00002 2.07497 A74 2.13863 0.00006 0.00001 0.00007 0.00008 2.13871 A75 2.06245 -0.00007 -0.00000 -0.00015 -0.00015 2.06230 A76 2.10026 0.00006 0.00001 0.00019 0.00019 2.10045 A77 2.12047 0.00000 -0.00000 -0.00004 -0.00004 2.12042 A78 2.07954 0.00005 -0.00000 0.00013 0.00013 2.07968 A79 2.12043 -0.00003 -0.00000 -0.00007 -0.00007 2.12036 A80 2.08320 -0.00002 0.00001 -0.00007 -0.00006 2.08314 A81 2.07727 0.00002 0.00000 -0.00019 -0.00019 2.07708 A82 2.05423 0.00002 -0.00000 0.00021 0.00021 2.05444 A83 2.15144 -0.00004 0.00000 -0.00004 -0.00004 2.15140 A84 3.14263 -0.00014 0.00005 0.00002 0.00007 3.14270 A85 3.14680 -0.00033 -0.00020 -0.00476 -0.00496 3.14184 D1 -0.00198 0.00008 0.00003 0.00164 0.00167 -0.00031 D2 -3.13713 0.00004 -0.00003 0.00066 0.00063 -3.13650 D3 0.00630 -0.00008 -0.00003 -0.00161 -0.00164 0.00466 D4 -3.11802 -0.00006 -0.00002 -0.00164 -0.00166 -3.11967 D5 1.22911 0.00003 -0.00011 0.00208 0.00197 1.23108 D6 -0.86917 0.00020 -0.00008 0.00271 0.00263 -0.86654 D7 -2.96242 -0.00002 -0.00007 0.00207 0.00200 -2.96041 D8 0.01227 -0.00011 0.00001 -0.00305 -0.00304 0.00923 D9 3.04225 -0.00007 -0.00020 0.00106 0.00086 3.04312 D10 -0.01409 0.00008 -0.00002 0.00233 0.00231 -0.01178 D11 3.14004 0.00016 -0.00000 0.00412 0.00412 -3.13902 D12 -3.03446 -0.00000 0.00020 -0.00209 -0.00189 -3.03635 D13 0.11967 0.00007 0.00022 -0.00030 -0.00008 0.11959 D14 -1.33756 -0.00011 0.00051 -0.01082 -0.01031 -1.34788 D15 2.80924 -0.00007 0.00051 -0.01101 -0.01050 2.79874 D16 0.77177 -0.00010 0.00053 -0.01097 -0.01045 0.76133 D17 1.67002 -0.00003 0.00026 -0.00591 -0.00565 1.66437 D18 -0.46636 0.00001 0.00027 -0.00610 -0.00583 -0.47219 D19 -2.50383 -0.00002 0.00028 -0.00606 -0.00578 -2.50961 D20 -0.00712 0.00012 0.00001 0.00296 0.00296 -0.00415 D21 3.12669 -0.00000 -0.00003 0.00040 0.00037 3.12706 D22 -0.00086 -0.00007 -0.00002 -0.00165 -0.00167 -0.00253 D23 -3.13451 0.00005 0.00002 0.00096 0.00098 -3.13353 D24 0.00888 -0.00001 0.00002 -0.00047 -0.00045 0.00843 D25 3.13721 -0.00009 0.00000 -0.00236 -0.00235 3.13486 D26 -0.00295 -0.00005 -0.00003 -0.00118 -0.00121 -0.00416 D27 3.13215 -0.00001 0.00004 -0.00020 -0.00016 3.13199 D28 0.00804 -0.00001 0.00000 -0.00010 -0.00009 0.00795 D29 -3.14040 0.00001 -0.00000 0.00055 0.00055 -3.13985 D30 1.22311 0.00007 0.00009 -0.00511 -0.00502 1.21808 D31 -2.94841 0.00000 0.00007 -0.00522 -0.00515 -2.95356 D32 -0.83042 0.00018 0.00007 -0.00510 -0.00503 -0.83545 D33 -2.95542 -0.00004 0.00008 -0.00497 -0.00489 -2.96031 D34 -0.84376 -0.00010 0.00005 -0.00507 -0.00502 -0.84877 D35 1.27424 0.00007 0.00006 -0.00495 -0.00489 1.26935 D36 -0.87552 -0.00000 0.00005 -0.00473 -0.00468 -0.88020 D37 1.23615 -0.00007 0.00002 -0.00483 -0.00481 1.23134 D38 -2.92904 0.00011 0.00003 -0.00471 -0.00468 -2.93373 D39 -0.98977 0.00010 -0.00001 -0.00147 -0.00148 -0.99124 D40 1.15120 -0.00007 0.00000 -0.00216 -0.00216 1.14904 D41 -3.07605 0.00004 -0.00001 -0.00146 -0.00147 -3.07752 D42 -3.09647 0.00007 -0.00001 -0.00128 -0.00128 -3.09775 D43 -0.95550 -0.00010 0.00000 -0.00197 -0.00196 -0.95746 D44 1.10044 0.00000 -0.00001 -0.00127 -0.00128 1.09916 D45 1.06723 0.00007 -0.00003 -0.00111 -0.00114 1.06609 D46 -3.07499 -0.00009 -0.00002 -0.00180 -0.00182 -3.07681 D47 -1.01905 0.00001 -0.00003 -0.00111 -0.00114 -1.02019 D48 0.02177 -0.00001 -0.00006 -0.00075 -0.00081 0.02097 D49 -3.09639 0.00002 -0.00007 -0.00083 -0.00090 -3.09729 D50 2.10672 0.00005 -0.00003 -0.00069 -0.00072 2.10600 D51 -1.01145 0.00008 -0.00004 -0.00077 -0.00081 -1.01226 D52 -2.07157 -0.00004 -0.00003 -0.00123 -0.00126 -2.07284 D53 1.09344 -0.00001 -0.00004 -0.00131 -0.00136 1.09209 D54 1.02754 -0.00000 0.00007 -0.00133 -0.00126 1.02628 D55 3.12468 -0.00002 0.00007 -0.00160 -0.00153 3.12315 D56 -1.06484 0.00000 0.00006 -0.00137 -0.00131 -1.06615 D57 -1.10998 -0.00003 0.00006 -0.00140 -0.00134 -1.11132 D58 0.98716 -0.00005 0.00006 -0.00167 -0.00161 0.98555 D59 3.08083 -0.00003 0.00005 -0.00144 -0.00139 3.07944 D60 3.09810 0.00002 0.00007 -0.00112 -0.00106 3.09704 D61 -1.08795 -0.00000 0.00007 -0.00139 -0.00132 -1.08928 D62 1.00572 0.00003 0.00006 -0.00117 -0.00111 1.00461 D63 2.23863 0.00012 0.00019 0.00670 0.00688 2.24551 D64 -0.89591 0.00007 0.00012 0.00562 0.00574 -0.89016 D65 -1.89655 0.00012 0.00020 0.00648 0.00669 -1.88986 D66 1.25210 0.00007 0.00014 0.00541 0.00555 1.25765 D67 0.18865 0.00006 0.00020 0.00600 0.00620 0.19485 D68 -2.94589 0.00002 0.00013 0.00493 0.00506 -2.94083 D69 -0.00942 0.00007 0.00002 0.00133 0.00135 -0.00807 D70 3.13955 0.00005 0.00003 0.00063 0.00065 3.14021 D71 3.11303 0.00005 0.00001 0.00137 0.00137 3.11440 D72 -0.02118 0.00003 0.00001 0.00067 0.00068 -0.02050 D73 3.01270 -0.00003 -0.00002 -0.00147 -0.00149 3.01121 D74 -0.12908 -0.00001 -0.00003 -0.00087 -0.00090 -0.12998 D75 -0.13665 -0.00001 -0.00002 -0.00074 -0.00076 -0.13741 D76 3.00476 0.00001 -0.00004 -0.00014 -0.00017 3.00459 D77 3.13817 -0.00000 -0.00001 0.00018 0.00017 3.13834 D78 -0.01407 -0.00001 -0.00001 -0.00002 -0.00003 -0.01410 D79 -0.00325 -0.00001 0.00000 -0.00041 -0.00041 -0.00365 D80 3.12770 -0.00002 0.00000 -0.00061 -0.00061 3.12709 D81 -3.13948 -0.00000 0.00002 -0.00036 -0.00034 -3.13982 D82 -0.00423 0.00001 0.00001 0.00009 0.00010 -0.00413 D83 0.00194 0.00001 0.00000 0.00023 0.00023 0.00217 D84 3.13719 0.00002 -0.00001 0.00067 0.00067 3.13786 D85 0.00248 0.00000 -0.00001 0.00022 0.00021 0.00269 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.12860 0.00001 -0.00001 0.00042 0.00041 -3.12819 D88 0.00813 0.00001 -0.00000 0.00019 0.00019 0.00832 D89 3.13966 0.00002 0.00001 0.00017 0.00018 3.13983 D90 -0.00036 0.00001 0.00001 0.00015 0.00016 -0.00020 D91 0.00290 0.00002 0.00000 0.00040 0.00040 0.00330 D92 -3.13712 0.00001 0.00000 0.00038 0.00039 -3.13674 D93 -3.14094 -0.00002 -0.00000 -0.00035 -0.00035 -3.14129 D94 0.00241 -0.00001 0.00001 -0.00032 -0.00031 0.00210 D95 -0.00092 -0.00002 -0.00000 -0.00033 -0.00033 -0.00125 D96 -3.14075 -0.00001 0.00000 -0.00030 -0.00029 -3.14105 D97 0.00011 0.00001 -0.00000 0.00014 0.00014 0.00025 D98 -3.13509 -0.00001 0.00001 -0.00031 -0.00031 -3.13540 D99 3.13993 0.00000 -0.00001 0.00011 0.00010 3.14003 D100 0.00473 -0.00001 -0.00000 -0.00034 -0.00035 0.00439 D101 -3.12478 0.00000 0.00000 0.00003 0.00003 -3.12475 D102 0.01288 0.00002 -0.00001 0.00033 0.00032 0.01320 D103 -0.00541 -0.00002 0.00001 0.00011 0.00012 -0.00529 D104 3.13226 -0.00001 -0.00000 0.00041 0.00041 3.13266 D105 0.00715 0.00005 0.00000 0.00079 0.00079 0.00794 D106 3.12450 -0.00002 -0.00000 -0.00037 -0.00037 3.12413 D107 -3.11183 0.00008 -0.00001 0.00071 0.00070 -3.11113 D108 0.00551 0.00001 -0.00001 -0.00045 -0.00046 0.00505 D109 -3.14134 0.00002 -0.00000 0.00012 0.00011 -3.14123 D110 0.00086 0.00002 -0.00000 0.00025 0.00025 0.00110 D111 0.00420 -0.00000 0.00001 -0.00018 -0.00017 0.00403 D112 -3.13678 0.00000 0.00001 -0.00005 -0.00004 -3.13682 D113 -3.13707 0.00000 -0.00001 -0.00015 -0.00015 -3.13722 D114 -0.00003 -0.00001 -0.00000 -0.00012 -0.00012 -0.00016 D115 0.00391 -0.00000 -0.00000 -0.00028 -0.00029 0.00363 D116 3.14095 -0.00001 0.00000 -0.00026 -0.00026 3.14069 D117 -0.00387 -0.00001 0.00001 -0.00005 -0.00004 -0.00391 D118 3.13263 -0.00002 -0.00000 -0.00001 -0.00002 3.13262 D119 -3.14085 0.00000 0.00000 -0.00008 -0.00007 -3.14092 D120 -0.00435 -0.00001 -0.00001 -0.00004 -0.00005 -0.00439 D121 3.11680 -0.00006 -0.00000 -0.00072 -0.00073 3.11607 D122 -0.00085 0.00000 -0.00000 0.00043 0.00043 -0.00042 D123 -0.01981 -0.00005 0.00000 -0.00076 -0.00075 -0.02057 D124 -3.13746 0.00001 0.00001 0.00039 0.00040 -3.13706 Item Value Threshold Converged? Maximum Force 0.000431 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.060233 0.000006 NO RMS Displacement 0.008614 0.000004 NO Predicted change in Energy=-5.838320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.872840 8.157659 6.745830 2 9 0 -1.806791 10.932802 2.990272 3 9 0 2.394789 9.344955 -0.057546 4 8 0 1.187290 8.329837 4.471013 5 7 0 1.078601 11.293682 4.954733 6 7 0 2.366219 11.064954 5.322647 7 7 0 2.200641 12.986847 4.112825 8 7 0 -0.465182 7.295082 6.524324 9 7 0 3.540326 3.937135 12.084671 10 6 0 2.986917 12.111204 4.793260 11 6 0 1.005907 12.431529 4.232619 12 6 0 0.033776 10.328815 5.215696 13 6 0 0.055958 9.134300 4.225389 14 6 0 -1.254955 8.298328 4.405829 15 6 0 -1.255496 7.072055 3.495068 16 6 0 -1.409884 7.884598 5.839314 17 6 0 -2.140468 7.428655 8.111321 18 6 0 -0.856286 7.031437 7.820082 19 6 0 2.789586 4.465074 11.360183 20 6 0 0.075454 6.374538 8.738191 21 6 0 -0.226773 6.229381 10.101858 22 6 0 0.656216 5.604173 10.964026 23 6 0 1.876347 5.107423 10.476777 24 6 0 2.191145 5.248991 9.116649 25 6 0 1.298305 5.875189 8.263134 26 6 0 0.171123 9.633084 2.794838 27 6 0 1.246587 9.250626 1.991573 28 6 0 1.345860 9.731660 0.694798 29 6 0 0.409043 10.594006 0.145341 30 6 0 -0.664618 10.987568 0.936941 31 6 0 -0.761121 10.504889 2.231678 32 1 0 4.052758 12.248382 4.914224 33 1 0 0.071632 12.807526 3.837517 34 1 0 1.026122 7.881976 5.320620 35 1 0 -2.099363 8.942618 4.141910 36 1 0 -2.691271 7.319175 9.034362 37 1 0 -1.159477 6.618444 10.497862 38 1 0 0.413403 5.499552 12.015974 39 1 0 3.132954 4.865302 8.739029 40 1 0 1.538966 5.979531 7.210803 41 1 0 2.000750 8.581996 2.386815 42 1 0 0.522127 10.948948 -0.872397 43 1 0 -1.423550 11.666188 0.564891 44 1 0 -0.920881 10.855963 5.164393 45 1 0 0.164678 9.953871 6.233585 46 1 0 -0.393390 6.437143 3.711972 47 1 0 -2.164335 6.483850 3.639890 48 1 0 -1.206155 7.372072 2.445174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.789791 0.000000 3 F 8.685822 5.428050 0.000000 4 O 4.657155 4.234683 4.795452 0.000000 5 N 5.353182 3.509249 5.536500 3.005026 0.000000 6 N 6.158372 4.782410 5.648513 3.097745 1.358542 7 N 7.482912 4.640984 5.540132 4.779427 2.198769 8 N 2.567084 5.246184 7.463406 2.831513 4.564612 9 N 9.351189 12.658558 13.341296 9.099472 10.536361 10 C 7.333471 5.255381 5.615431 4.200147 2.082327 11 C 6.294988 3.420655 5.464563 4.112616 1.349602 12 C 3.937468 2.950423 5.860839 2.425090 1.445935 13 C 3.985512 2.868790 4.884469 1.409753 2.498134 14 C 2.848323 3.041180 5.859844 2.443317 3.836525 15 C 3.789696 3.932444 5.577788 2.915765 5.039918 16 C 1.742576 4.191196 7.168064 2.969141 4.312412 17 C 1.712420 6.214140 9.537880 5.013775 5.938425 18 C 2.547328 6.281017 8.830565 4.132591 5.488237 19 C 8.184772 11.533152 12.423109 8.060051 9.517729 20 C 3.980133 7.573585 9.569100 4.823711 6.286402 21 C 4.688587 8.671406 10.944993 6.173970 7.337850 22 C 6.063638 9.901588 11.768226 7.061905 8.286166 23 C 6.765994 10.175869 11.366504 6.850398 8.330617 24 C 6.302783 9.264000 10.049092 5.664033 7.422776 25 C 4.991024 7.938775 9.081590 4.518606 6.352469 26 C 5.201243 2.374785 3.628195 2.353850 2.871628 27 C 6.384921 3.626325 2.350777 2.645561 3.603140 28 C 7.542539 4.080582 1.347522 4.031135 4.545150 29 C 7.763569 3.621924 2.354672 4.944044 4.905925 30 C 6.828457 2.350260 3.612085 4.794034 4.390349 31 C 5.508758 1.360882 4.067648 3.679915 3.379615 32 H 8.249406 6.306080 5.991431 4.874663 3.123892 33 H 6.224907 2.785837 5.705959 4.657865 2.133982 34 H 4.160424 4.771106 5.739183 0.973851 3.431671 35 H 2.827513 2.317909 6.163984 3.359448 4.035795 36 H 2.444054 7.097298 10.612944 6.073617 6.830228 37 H 4.402560 8.683122 11.466617 6.690223 7.589013 38 H 6.755689 10.766279 12.825088 8.095421 9.158360 39 H 7.133163 9.708957 9.899086 5.831344 7.737269 40 H 4.942112 7.317231 8.055272 3.626853 5.791546 41 H 6.552324 4.515287 2.590805 2.251485 3.846791 42 H 8.795140 4.510469 2.596852 5.987839 5.863783 43 H 7.253567 2.562655 4.511681 5.762422 5.066580 44 H 3.686724 2.348945 6.367531 3.362510 2.057542 45 H 3.565850 3.919703 6.702425 2.605740 2.065385 46 H 4.279269 4.767547 5.517117 2.580113 5.224671 47 H 3.598678 4.510322 6.530127 3.915587 5.948103 48 H 4.678743 3.651944 4.808603 3.278706 5.186234 6 7 8 9 10 6 N 0.000000 7 N 2.277006 0.000000 8 N 4.865469 6.731873 0.000000 9 N 9.894912 12.134346 7.631340 0.000000 10 C 1.326709 1.359401 6.173216 10.967513 0.000000 11 C 2.214980 1.322920 5.813699 11.841989 2.083585 12 C 2.448188 3.602326 3.341408 10.016601 3.475111 13 C 3.204482 4.410720 2.989885 10.045877 4.216035 14 C 4.648405 5.831740 2.473513 10.048847 5.716782 15 C 5.692110 6.878319 3.138588 10.325159 6.713896 16 C 4.963926 6.484566 1.307376 8.893341 6.187914 17 C 6.427254 8.107200 2.311490 7.762063 7.695835 18 C 5.735065 7.652154 1.378934 6.862333 7.052368 19 C 8.954859 11.202306 6.479814 1.169278 10.081008 20 C 6.238072 8.344642 2.457823 5.398629 7.546419 21 C 7.276484 9.350090 3.740495 4.834973 8.550138 22 C 8.035509 10.189606 4.881358 3.514676 9.265634 23 C 7.892858 10.133626 5.088270 2.593014 9.087832 24 C 6.946260 9.214812 4.238243 3.514315 8.149535 25 C 6.059749 8.283414 2.854722 4.835995 7.333438 26 C 3.641225 4.135669 4.447495 11.405979 4.250113 27 C 3.954924 4.401054 5.224953 11.634649 4.365902 28 C 4.922986 4.796853 6.572683 12.966164 5.015245 29 C 5.554892 4.967538 7.234542 14.023782 5.527248 30 C 5.331639 4.721553 6.700230 13.844206 5.428394 31 C 4.432609 4.297774 5.368170 12.598385 4.815572 32 H 2.100411 2.148931 6.894880 10.988845 1.081419 33 H 3.241496 2.154211 6.155822 12.598858 3.145980 34 H 3.453580 5.375683 2.004329 8.224073 4.691396 35 H 5.083293 5.903106 3.325781 10.952095 6.027805 36 H 7.306565 8.959622 3.355048 7.718508 8.555251 37 H 7.680158 9.623702 4.090096 5.638753 8.938986 38 H 8.921199 11.032386 5.844147 3.496214 10.124451 39 H 7.120058 9.393106 4.873944 3.495821 8.251879 40 H 5.487350 7.690108 2.493699 5.650788 6.748222 41 H 3.862351 4.735163 4.985574 10.862478 4.383926 42 H 6.464728 5.641178 8.308851 15.038639 6.286947 43 H 6.112289 5.240872 7.452509 14.733759 6.126121 44 H 3.297536 3.923054 3.838874 10.754664 4.121195 45 H 2.628896 4.223945 2.747801 9.046066 3.833231 46 H 5.623731 7.056082 2.941180 9.582601 6.692580 47 H 6.659137 7.846377 3.444587 10.504439 7.715748 48 H 5.888895 6.775914 4.146618 11.280415 6.749424 11 12 13 14 15 11 C 0.000000 12 C 2.516521 0.000000 13 C 3.431352 1.551795 0.000000 14 C 4.714323 2.537635 1.565215 0.000000 15 C 5.863607 3.902470 2.550713 1.527492 0.000000 16 C 5.393709 2.906416 2.513007 1.500019 2.485871 17 C 7.069141 4.639280 4.778491 3.907831 4.713824 18 C 6.745268 4.295084 4.263337 3.663478 4.343589 19 C 10.837347 8.929316 8.954311 8.911520 9.220579 20 C 7.606120 5.295850 5.289806 4.923446 5.454201 21 C 8.627520 6.383403 6.561355 6.146743 6.739291 22 C 9.594108 7.466792 7.630946 7.343092 7.848227 23 C 9.663835 7.637866 7.655678 7.539452 7.900157 24 C 8.766264 6.758424 6.601445 6.585278 6.841423 25 C 7.701697 5.542626 5.335599 5.222024 5.539751 26 C 3.255053 2.522590 1.519384 2.531909 3.014040 27 C 3.898507 3.609483 2.533982 3.604610 3.642402 28 C 4.463299 4.745173 3.806016 4.752939 4.656400 29 C 4.520905 5.091134 4.347666 5.117693 5.137655 30 C 3.967010 4.385139 3.842880 4.428735 4.714276 31 C 3.292126 3.093093 2.553628 3.136832 3.691194 32 H 3.127527 4.464060 5.113356 6.635752 7.548902 33 H 1.081827 2.836338 3.693681 4.734520 5.896963 34 H 4.677882 2.642495 1.925893 2.492689 3.032226 35 H 4.671555 2.761312 2.165437 1.094435 2.151632 36 H 7.928557 5.573691 5.828222 4.944195 5.727678 37 H 8.816694 6.564449 6.866639 6.320126 7.018127 38 H 10.439538 8.349232 8.604206 8.278337 8.824048 39 H 9.059792 7.201997 6.932906 7.058047 7.185220 40 H 7.126150 5.016207 4.589616 4.588104 4.775910 41 H 4.383561 3.863021 2.732693 3.841419 3.756500 42 H 5.337910 6.139049 5.431178 6.167940 6.104507 43 H 4.465450 5.053944 4.690272 5.111136 5.451627 44 H 2.657653 1.091736 2.190905 2.688591 4.149286 45 H 3.293982 1.092620 2.171720 2.845500 4.221520 46 H 6.177521 4.193897 2.782115 2.165119 1.092423 47 H 6.765844 4.700916 3.506764 2.169323 1.092220 48 H 5.803989 4.237399 2.804914 2.168986 1.093034 16 17 18 19 20 16 C 0.000000 17 C 2.429743 0.000000 18 C 2.226611 1.375400 0.000000 19 C 7.733608 6.606311 5.693059 0.000000 20 C 3.590264 2.532674 1.463756 4.229350 0.000000 21 C 4.723217 3.010436 2.499216 3.714105 1.404278 22 C 5.977607 4.391822 3.769500 2.450664 2.425920 23 C 6.325984 5.207524 4.269326 1.423736 2.805615 24 C 5.536674 4.952220 3.760989 2.450735 2.426156 25 C 4.152940 3.776435 2.485048 3.715381 1.403706 26 C 3.850406 6.202255 5.751280 10.340688 6.778697 27 C 4.871138 7.227935 6.581671 10.632649 7.426998 28 C 6.121422 8.512528 7.931603 11.982142 8.807972 29 C 6.562829 8.942947 8.555385 13.000134 9.578741 30 C 5.849539 8.143447 7.941369 12.771783 9.093254 31 C 4.505758 6.777612 6.580592 11.507237 7.752056 32 H 7.052578 8.473916 7.730410 10.184591 8.058766 33 H 5.517001 7.217413 7.077080 11.557434 8.087024 34 H 2.490617 4.245092 3.242559 7.159703 3.854340 35 H 2.115649 4.248529 4.327448 9.800698 5.696549 36 H 3.488551 1.080451 2.219108 6.602661 2.938507 37 H 4.834037 2.704507 2.726352 4.579924 2.163559 38 H 6.867601 5.048762 4.643736 2.673285 3.409350 39 H 6.177530 5.896929 4.631484 2.673675 3.409707 40 H 3.769082 4.055752 2.686068 4.590750 2.151932 41 H 4.902912 7.158901 6.331452 9.904174 6.994256 42 H 7.626925 10.009450 9.633593 14.029185 10.653083 43 H 6.490004 8.684427 8.627891 13.643493 9.851468 44 H 3.086042 4.681690 4.656593 9.643591 5.817894 45 H 2.629940 3.900808 3.478499 7.956070 4.369512 46 H 2.766581 4.836285 4.176605 8.515605 5.048427 47 H 2.714546 4.570222 4.414165 9.392535 5.569676 48 H 3.438660 5.742941 5.397044 10.192839 6.499205 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412979 1.404597 0.000000 24 C 2.788929 2.427954 1.403242 0.000000 25 C 2.414998 2.789363 2.413258 1.384838 0.000000 26 C 8.070692 9.121573 9.077532 7.953997 6.730125 27 C 8.779262 9.703097 9.463690 8.226299 7.122411 28 C 10.160310 11.089130 10.832918 9.577912 8.494371 29 C 10.889740 11.916521 11.789578 10.593840 9.431680 30 C 10.335751 11.457224 11.490913 10.392029 9.146726 31 C 8.972471 10.113346 10.201497 9.151129 7.877425 32 H 9.025204 9.606359 9.309783 8.373617 7.708424 33 H 9.088620 10.149738 10.326101 9.460075 8.315534 34 H 5.211627 6.096988 5.916670 4.764423 3.572068 35 H 6.810964 8.079586 8.405090 7.536535 6.159363 36 H 2.898439 4.227352 5.275940 5.303811 4.312378 37 H 1.085416 2.131384 3.391145 3.874251 3.403987 38 H 2.146232 1.084664 2.159421 3.410166 3.874010 39 H 3.873730 3.410393 2.158113 1.084813 2.147624 40 H 3.396830 3.873864 3.397202 2.142726 1.084530 41 H 8.367709 9.178440 8.805432 7.512379 6.507793 42 H 11.969522 12.987900 12.835930 11.621368 10.478713 43 H 11.042866 12.215379 12.334999 11.286231 10.010350 44 H 6.801883 7.981497 8.312137 7.532806 6.271769 45 H 5.384106 6.445041 6.665024 5.878309 4.694659 46 H 6.395433 7.374809 7.258268 6.107541 4.887811 47 H 6.750995 7.897615 8.060068 7.105630 5.808161 48 H 7.803188 8.897457 8.895904 7.781883 6.508582 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.408296 1.386677 0.000000 29 C 2.828393 2.432020 1.386784 0.000000 30 C 2.446399 2.789609 2.382847 1.390781 0.000000 31 C 1.395088 2.379436 2.720156 2.393747 1.385148 32 H 5.137963 5.040141 5.609344 6.225420 6.297782 33 H 3.342777 4.176070 4.578349 4.318064 3.502520 34 H 3.190138 3.606156 4.992173 5.875321 5.632046 35 H 2.728819 3.989260 4.937077 4.999174 4.063513 36 H 7.244249 8.296873 9.574280 9.967505 9.117711 37 H 8.378254 9.223583 10.586259 11.200002 10.523561 38 H 10.108122 10.735612 12.122262 12.917639 12.410697 39 H 8.175426 8.265447 9.569994 10.681255 10.619617 40 H 5.892385 6.166516 7.521575 8.514157 8.324516 41 H 2.149140 1.082610 2.147913 3.406746 3.872092 42 H 3.911945 3.407560 2.148588 1.083773 2.164154 43 H 3.413086 3.872982 3.380666 2.164253 1.083939 44 H 2.881440 4.164350 5.136092 5.198865 4.237256 45 H 3.453683 4.433931 5.667692 6.126679 5.459917 46 H 3.372514 3.683067 4.793973 5.535727 5.336734 47 H 4.010754 4.691096 5.616342 5.977251 5.462468 48 H 2.670456 3.122605 3.891561 4.275389 3.954724 31 32 33 34 35 31 C 0.000000 32 H 5.780073 0.000000 33 H 2.928196 4.161886 0.000000 34 H 4.428935 5.328338 5.231795 0.000000 35 H 2.807235 7.026602 4.443353 3.504707 0.000000 36 H 7.755693 9.314212 8.047536 5.284661 5.188643 37 H 9.142917 9.488973 9.174996 5.759965 6.832517 38 H 11.052843 10.451146 10.973169 7.132961 8.953746 39 H 9.450628 8.365706 9.822190 5.022408 8.070635 40 H 7.110623 7.133857 7.755878 2.730403 5.606731 41 H 3.368904 4.903153 4.866326 3.169722 4.474520 42 H 3.388096 6.902091 5.083360 6.929199 6.003403 43 H 2.136728 7.017520 3.774692 6.552718 4.546386 44 H 2.957971 5.170927 2.560133 3.558065 2.468842 45 H 4.144392 4.703473 3.727351 2.422465 3.244012 46 H 4.344313 7.415129 6.388567 2.586562 3.061469 47 H 4.485624 8.573563 6.710251 3.867638 2.510335 48 H 3.171463 7.584904 5.754608 3.675765 2.478578 36 37 38 39 40 36 H 0.000000 37 H 2.231422 0.000000 38 H 4.673332 2.455715 0.000000 39 H 6.326951 4.959030 4.305415 0.000000 40 H 4.797387 4.300531 4.958521 2.473414 0.000000 41 H 8.234055 8.923657 10.234346 7.446229 5.500631 42 H 11.029282 12.282665 13.993493 11.670762 9.542914 43 H 9.603936 11.145105 13.135033 11.568505 9.234865 44 H 5.533518 6.816112 8.798614 8.068433 5.832515 45 H 4.789824 5.573375 7.303344 6.401675 4.317291 46 H 5.863964 6.831403 8.395620 6.338540 4.023087 47 H 5.484137 6.932506 8.818864 7.528758 5.169159 48 H 6.754685 8.088011 9.885824 8.045146 5.673278 41 42 43 44 45 41 H 0.000000 42 H 4.290834 0.000000 43 H 4.955550 2.523071 0.000000 44 H 4.628368 6.207556 4.697293 0.000000 45 H 4.477817 7.184214 6.130953 1.770700 0.000000 46 H 3.476830 6.497000 6.189367 4.681212 4.363181 47 H 4.829115 6.893106 6.071326 4.794336 4.918597 48 H 3.428055 5.175643 4.692777 4.428660 4.785073 46 47 48 46 H 0.000000 47 H 1.773027 0.000000 48 H 1.771851 1.770422 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): 0.2420978 0.0696114 0.0646901 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 3124.9625234310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.007901 -0.001912 0.001354 Rot= 1.000000 0.000035 0.000052 -0.000205 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3514 3370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2879 1496. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28773231 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014813 -0.000066281 -0.000078387 2 9 0.000076660 0.000065964 -0.000088975 3 9 0.000084225 -0.000036087 -0.000074608 4 8 0.000119063 0.000152404 -0.000147710 5 7 -0.000160252 -0.000050282 0.000074733 6 7 0.000137423 0.000020670 -0.000074908 7 7 0.000038650 -0.000045435 -0.000026425 8 7 -0.000132559 0.000130434 0.000010024 9 7 -0.000122384 0.000064042 -0.000031680 10 6 -0.000011186 0.000113019 0.000061229 11 6 -0.000056895 -0.000277489 -0.000088039 12 6 0.000068571 -0.000098214 -0.000120424 13 6 -0.000357879 -0.000038061 -0.000009986 14 6 0.000339012 0.000329580 0.000110666 15 6 -0.000115627 -0.000061543 0.000031193 16 6 -0.000007200 -0.000094929 0.000038178 17 6 -0.000016844 -0.000055168 -0.000044234 18 6 0.000069012 -0.000053674 0.000089624 19 6 0.000227876 -0.000114476 0.000013918 20 6 0.000034207 -0.000019599 -0.000026943 21 6 0.000032335 -0.000006399 -0.000063498 22 6 0.000043414 -0.000002994 -0.000118815 23 6 -0.000079186 0.000024978 0.000062793 24 6 -0.000046464 0.000008003 0.000059628 25 6 -0.000113404 0.000038263 0.000031133 26 6 0.000062414 -0.000029085 0.000030989 27 6 0.000098175 -0.000003829 0.000081383 28 6 -0.000229195 0.000112900 0.000113944 29 6 0.000152294 -0.000066403 -0.000093150 30 6 -0.000010832 -0.000040246 0.000094467 31 6 -0.000112823 0.000066018 0.000005695 32 1 0.000025117 0.000008825 0.000010280 33 1 -0.000029403 0.000077384 0.000040728 34 1 -0.000048123 -0.000088529 0.000072627 35 1 -0.000002113 0.000039962 0.000006054 36 1 0.000017478 0.000024689 0.000013698 37 1 -0.000013760 0.000020705 0.000018913 38 1 0.000015776 -0.000007316 0.000015144 39 1 0.000004985 -0.000004417 0.000002462 40 1 0.000030843 -0.000000693 -0.000003575 41 1 -0.000023735 0.000004619 0.000008247 42 1 -0.000019764 0.000008336 0.000021509 43 1 -0.000015715 0.000007399 -0.000010050 44 1 -0.000075716 0.000070140 -0.000023213 45 1 0.000093546 -0.000071029 -0.000009569 46 1 0.000035616 0.000005109 0.000008004 47 1 -0.000014477 -0.000034108 0.000008596 48 1 -0.000005972 -0.000027155 -0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357879 RMS 0.000087949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295341 RMS 0.000065246 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 DE= -6.77D-06 DEPred=-5.84D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 1.7072D-01 9.6267D-02 Trust test= 1.16D+00 RLast= 3.21D-02 DXMaxT set to 1.02D-01 ITU= 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00251 0.00396 0.00553 0.00785 Eigenvalues --- 0.01010 0.01193 0.01238 0.01433 0.01595 Eigenvalues --- 0.01670 0.01807 0.01855 0.02028 0.02046 Eigenvalues --- 0.02100 0.02120 0.02132 0.02158 0.02170 Eigenvalues --- 0.02174 0.02194 0.02204 0.02207 0.02216 Eigenvalues --- 0.02230 0.02236 0.02243 0.02256 0.02258 Eigenvalues --- 0.02292 0.02357 0.02423 0.02447 0.02503 Eigenvalues --- 0.03368 0.04404 0.04616 0.04986 0.05294 Eigenvalues --- 0.05520 0.05577 0.05626 0.05846 0.06019 Eigenvalues --- 0.06928 0.07729 0.08705 0.09632 0.12417 Eigenvalues --- 0.13208 0.15727 0.15958 0.15982 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16028 0.16049 0.16189 0.16695 Eigenvalues --- 0.18588 0.19291 0.19926 0.22022 0.22225 Eigenvalues --- 0.22387 0.22697 0.23356 0.23488 0.23583 Eigenvalues --- 0.23948 0.24519 0.24789 0.24943 0.24984 Eigenvalues --- 0.25001 0.25048 0.25236 0.25868 0.26429 Eigenvalues --- 0.28319 0.29515 0.29915 0.30196 0.30846 Eigenvalues --- 0.32823 0.33469 0.33973 0.34449 0.34499 Eigenvalues --- 0.34519 0.34559 0.34787 0.35225 0.35368 Eigenvalues --- 0.35393 0.35439 0.35479 0.35524 0.35581 Eigenvalues --- 0.35705 0.35924 0.36180 0.36228 0.36690 Eigenvalues --- 0.40561 0.41254 0.41428 0.42264 0.42790 Eigenvalues --- 0.43517 0.43711 0.44178 0.45148 0.45360 Eigenvalues --- 0.46638 0.46708 0.46725 0.46955 0.47219 Eigenvalues --- 0.47611 0.47981 0.48734 0.50206 0.51296 Eigenvalues --- 0.52812 0.53485 0.53952 0.55775 0.58610 Eigenvalues --- 0.63214 0.66403 1.22092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-1.15792677D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72933 0.27067 Iteration 1 RMS(Cart)= 0.01021926 RMS(Int)= 0.00003716 Iteration 2 RMS(Cart)= 0.00006106 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29299 -0.00006 0.00001 -0.00012 -0.00010 3.29289 R2 3.23600 0.00003 -0.00001 0.00004 0.00003 3.23604 R3 2.57169 -0.00009 0.00009 -0.00022 -0.00013 2.57157 R4 2.54645 0.00012 -0.00006 0.00055 0.00048 2.54693 R5 2.66405 0.00001 -0.00006 0.00045 0.00039 2.66444 R6 1.84031 0.00011 -0.00001 0.00017 0.00016 1.84047 R7 2.56727 0.00013 -0.00007 0.00051 0.00045 2.56772 R8 2.55038 -0.00011 0.00005 -0.00025 -0.00020 2.55018 R9 2.73242 -0.00014 0.00001 -0.00029 -0.00028 2.73214 R10 2.50712 0.00003 0.00000 0.00016 0.00017 2.50728 R11 2.56890 -0.00004 -0.00002 -0.00015 -0.00016 2.56873 R12 2.49996 0.00004 -0.00003 0.00014 0.00011 2.50007 R13 2.47058 -0.00009 0.00004 -0.00038 -0.00034 2.47024 R14 2.60581 0.00000 -0.00000 0.00002 0.00002 2.60583 R15 2.20962 -0.00013 0.00000 -0.00012 -0.00012 2.20950 R16 2.04358 0.00003 -0.00001 0.00010 0.00009 2.04368 R17 2.04436 0.00004 -0.00001 0.00007 0.00006 2.04442 R18 2.93247 -0.00029 0.00011 -0.00050 -0.00038 2.93208 R19 2.06308 0.00010 -0.00003 0.00029 0.00025 2.06334 R20 2.06475 0.00003 0.00001 0.00010 0.00010 2.06485 R21 2.95783 -0.00020 0.00026 -0.00159 -0.00133 2.95650 R22 2.87122 -0.00005 -0.00001 -0.00022 -0.00023 2.87099 R23 2.88654 0.00007 -0.00006 0.00023 0.00017 2.88671 R24 2.83462 0.00003 -0.00005 0.00019 0.00014 2.83476 R25 2.06818 0.00002 -0.00003 0.00031 0.00027 2.06846 R26 2.06438 0.00003 -0.00002 0.00012 0.00010 2.06448 R27 2.06400 0.00003 0.00001 0.00007 0.00008 2.06408 R28 2.06553 -0.00001 -0.00001 0.00004 0.00003 2.06557 R29 2.59913 -0.00001 -0.00000 0.00007 0.00007 2.59919 R30 2.04176 -0.00000 -0.00000 0.00001 0.00001 2.04177 R31 2.76610 -0.00003 0.00001 -0.00016 -0.00015 2.76595 R32 2.69047 0.00008 0.00000 0.00024 0.00025 2.69072 R33 2.65370 -0.00005 -0.00002 -0.00004 -0.00006 2.65364 R34 2.65262 -0.00009 -0.00003 -0.00015 -0.00018 2.65244 R35 2.61431 0.00001 0.00002 -0.00003 -0.00001 2.61430 R36 2.05114 0.00003 0.00000 0.00008 0.00008 2.05122 R37 2.65430 -0.00007 -0.00003 -0.00007 -0.00010 2.65420 R38 2.04972 0.00001 -0.00001 0.00008 0.00007 2.04979 R39 2.65174 -0.00006 -0.00000 -0.00012 -0.00012 2.65162 R40 2.61696 0.00002 0.00001 -0.00001 0.00001 2.61697 R41 2.05000 0.00000 -0.00001 0.00006 0.00004 2.05004 R42 2.04947 0.00001 0.00000 0.00003 0.00004 2.04950 R43 2.63759 -0.00004 -0.00000 -0.00015 -0.00015 2.63744 R44 2.63633 0.00011 0.00003 0.00011 0.00014 2.63647 R45 2.62044 -0.00003 -0.00001 0.00002 0.00000 2.62044 R46 2.04584 -0.00001 0.00002 -0.00009 -0.00007 2.04577 R47 2.62064 -0.00011 0.00003 -0.00038 -0.00035 2.62029 R48 2.62819 0.00006 -0.00002 0.00027 0.00025 2.62845 R49 2.04803 -0.00002 0.00001 -0.00009 -0.00008 2.04795 R50 2.61755 -0.00003 0.00001 -0.00018 -0.00018 2.61737 R51 2.04835 0.00002 -0.00000 0.00006 0.00006 2.04841 A1 1.55985 0.00001 -0.00001 -0.00001 -0.00002 1.55983 A2 1.85628 -0.00001 0.00001 -0.00048 -0.00047 1.85581 A3 1.91548 -0.00002 -0.00005 0.00003 -0.00002 1.91546 A4 2.12192 0.00027 0.00004 0.00030 0.00034 2.12226 A5 2.23985 -0.00025 -0.00011 -0.00064 -0.00076 2.23909 A6 1.77480 0.00000 0.00002 -0.00001 0.00001 1.77481 A7 1.77894 0.00003 -0.00005 0.00034 0.00029 1.77923 A8 1.95370 0.00008 -0.00003 0.00024 0.00022 1.95392 A9 2.02316 -0.00003 0.00002 -0.00022 -0.00020 2.02296 A10 2.11357 0.00002 0.00003 -0.00004 -0.00001 2.11355 A11 2.14641 0.00002 -0.00005 0.00026 0.00022 2.14662 A12 1.93233 0.00002 0.00005 -0.00015 -0.00010 1.93223 A13 2.13525 0.00002 -0.00014 0.00095 0.00080 2.13605 A14 2.21550 -0.00004 0.00010 -0.00086 -0.00076 2.21474 A15 1.96943 -0.00011 -0.00012 0.00156 0.00144 1.97087 A16 1.87672 -0.00003 0.00003 -0.00133 -0.00130 1.87542 A17 1.88657 0.00008 0.00012 0.00060 0.00072 1.88730 A18 1.93285 0.00003 0.00000 0.00003 0.00003 1.93288 A19 1.90568 -0.00000 0.00002 -0.00116 -0.00114 1.90453 A20 1.89045 0.00003 -0.00006 0.00030 0.00024 1.89069 A21 1.91723 0.00003 -0.00003 -0.00001 -0.00003 1.91719 A22 1.92544 0.00003 -0.00005 0.00024 0.00019 1.92563 A23 1.86560 -0.00013 0.00001 -0.00094 -0.00093 1.86467 A24 1.90243 -0.00006 0.00018 -0.00165 -0.00147 1.90096 A25 1.92756 -0.00004 -0.00000 0.00159 0.00159 1.92915 A26 1.92555 0.00016 -0.00012 0.00081 0.00069 1.92623 A27 1.93942 0.00003 -0.00000 0.00087 0.00087 1.94029 A28 1.92195 0.00019 -0.00014 0.00123 0.00110 1.92305 A29 1.87966 -0.00006 -0.00006 -0.00024 -0.00030 1.87936 A30 1.92659 -0.00022 0.00022 -0.00183 -0.00161 1.92499 A31 1.90556 0.00005 0.00003 -0.00014 -0.00011 1.90545 A32 1.88929 0.00000 -0.00006 0.00012 0.00006 1.88934 A33 1.92615 -0.00004 0.00007 -0.00040 -0.00033 1.92582 A34 1.93219 0.00002 0.00001 0.00006 0.00007 1.93226 A35 1.93087 0.00004 -0.00011 0.00057 0.00046 1.93133 A36 1.89372 0.00000 0.00001 -0.00013 -0.00011 1.89361 A37 1.89085 -0.00001 0.00001 -0.00014 -0.00013 1.89072 A38 1.88888 -0.00002 0.00000 0.00002 0.00003 1.88890 A39 1.98748 -0.00002 0.00001 -0.00002 -0.00001 1.98747 A40 2.14199 -0.00003 0.00001 -0.00024 -0.00023 2.14176 A41 2.15371 0.00005 -0.00002 0.00028 0.00025 2.15396 A42 1.93202 0.00000 0.00001 0.00003 0.00004 1.93205 A43 2.10173 0.00000 -0.00001 0.00008 0.00007 2.10180 A44 2.24928 -0.00001 0.00000 -0.00010 -0.00009 2.24919 A45 1.99169 -0.00007 0.00001 -0.00024 -0.00023 1.99146 A46 2.08824 0.00002 0.00002 -0.00001 0.00002 2.08825 A47 2.20324 0.00005 -0.00004 0.00025 0.00021 2.20345 A48 2.11587 0.00001 -0.00001 0.00015 0.00014 2.11601 A49 2.09659 0.00002 0.00002 -0.00004 -0.00002 2.09657 A50 2.07072 -0.00003 -0.00001 -0.00011 -0.00011 2.07061 A51 2.11126 0.00001 0.00002 -0.00005 -0.00003 2.11123 A52 2.09691 0.00000 -0.00004 0.00022 0.00018 2.09709 A53 2.07496 -0.00001 0.00002 -0.00018 -0.00015 2.07481 A54 2.09217 0.00004 -0.00000 0.00022 0.00021 2.09239 A55 2.10032 -0.00001 0.00003 -0.00010 -0.00007 2.10025 A56 2.09068 -0.00004 -0.00002 -0.00012 -0.00015 2.09054 A57 2.09615 0.00007 -0.00001 0.00024 0.00023 2.09638 A58 2.09791 -0.00000 0.00002 0.00002 0.00004 2.09795 A59 2.08913 -0.00007 -0.00001 -0.00026 -0.00028 2.08885 A60 2.09252 0.00004 0.00002 0.00012 0.00014 2.09266 A61 2.09034 -0.00003 -0.00004 0.00001 -0.00003 2.09031 A62 2.10032 -0.00001 0.00002 -0.00013 -0.00011 2.10022 A63 2.11056 0.00001 -0.00001 0.00008 0.00007 2.11063 A64 2.07999 0.00002 -0.00005 0.00029 0.00024 2.08023 A65 2.09263 -0.00003 0.00006 -0.00037 -0.00031 2.09232 A66 2.10634 -0.00029 -0.00002 -0.00057 -0.00059 2.10575 A67 2.13479 0.00030 0.00002 0.00052 0.00053 2.13532 A68 2.04183 -0.00000 0.00000 0.00007 0.00007 2.04190 A69 2.09243 0.00000 0.00000 -0.00018 -0.00018 2.09226 A70 2.08965 -0.00002 0.00002 -0.00014 -0.00013 2.08953 A71 2.10109 0.00002 -0.00002 0.00032 0.00030 2.10139 A72 2.06951 -0.00002 0.00002 -0.00019 -0.00018 2.06933 A73 2.07497 -0.00004 0.00000 -0.00017 -0.00017 2.07480 A74 2.13871 0.00006 -0.00002 0.00037 0.00035 2.13905 A75 2.06230 -0.00004 0.00004 -0.00032 -0.00028 2.06202 A76 2.10045 0.00004 -0.00005 0.00041 0.00036 2.10081 A77 2.12042 -0.00000 0.00001 -0.00009 -0.00008 2.12035 A78 2.07968 0.00004 -0.00004 0.00018 0.00014 2.07982 A79 2.12036 -0.00003 0.00002 -0.00018 -0.00016 2.12020 A80 2.08314 -0.00002 0.00002 0.00000 0.00002 2.08316 A81 2.07708 0.00013 0.00005 -0.00005 -0.00000 2.07708 A82 2.05444 -0.00007 -0.00006 0.00014 0.00008 2.05452 A83 2.15140 -0.00006 0.00001 -0.00011 -0.00010 2.15130 A84 3.14270 -0.00015 -0.00002 -0.00099 -0.00101 3.14170 A85 3.14184 0.00001 0.00134 -0.00677 -0.00543 3.13641 D1 -0.00031 -0.00000 -0.00045 0.00167 0.00122 0.00091 D2 -3.13650 -0.00005 -0.00017 -0.00267 -0.00284 -3.13934 D3 0.00466 -0.00000 0.00044 -0.00139 -0.00094 0.00372 D4 -3.11967 -0.00001 0.00045 -0.00225 -0.00180 -3.12148 D5 1.23108 0.00005 -0.00053 0.00071 0.00017 1.23126 D6 -0.86654 0.00009 -0.00071 0.00260 0.00189 -0.86465 D7 -2.96041 -0.00005 -0.00054 0.00206 0.00152 -2.95890 D8 0.00923 0.00005 0.00082 0.00092 0.00175 0.01098 D9 3.04312 0.00001 -0.00023 -0.00192 -0.00216 3.04096 D10 -0.01178 -0.00003 -0.00063 -0.00076 -0.00139 -0.01316 D11 -3.13902 0.00003 -0.00112 0.00344 0.00232 -3.13670 D12 -3.03635 -0.00002 0.00051 0.00225 0.00276 -3.03359 D13 0.11959 0.00003 0.00002 0.00645 0.00647 0.12606 D14 -1.34788 -0.00002 0.00279 0.00561 0.00840 -1.33948 D15 2.79874 0.00003 0.00284 0.00551 0.00835 2.80709 D16 0.76133 -0.00004 0.00283 0.00555 0.00838 0.76970 D17 1.66437 -0.00005 0.00153 0.00226 0.00379 1.66816 D18 -0.47219 -0.00000 0.00158 0.00215 0.00373 -0.46846 D19 -2.50961 -0.00007 0.00156 0.00220 0.00376 -2.50585 D20 -0.00415 -0.00006 -0.00080 -0.00083 -0.00163 -0.00579 D21 3.12706 -0.00002 -0.00010 -0.00110 -0.00120 3.12586 D22 -0.00253 0.00004 0.00045 0.00040 0.00086 -0.00168 D23 -3.13353 0.00000 -0.00027 0.00068 0.00042 -3.13311 D24 0.00843 -0.00001 0.00012 0.00023 0.00035 0.00878 D25 3.13486 -0.00007 0.00064 -0.00419 -0.00355 3.13131 D26 -0.00416 0.00001 0.00033 -0.00146 -0.00113 -0.00530 D27 3.13199 0.00006 0.00004 0.00292 0.00296 3.13495 D28 0.00795 -0.00001 0.00003 0.00036 0.00038 0.00833 D29 -3.13985 -0.00002 -0.00015 0.00017 0.00002 -3.13983 D30 1.21808 0.00002 0.00136 0.00890 0.01026 1.22835 D31 -2.95356 0.00005 0.00139 0.00816 0.00955 -2.94401 D32 -0.83545 0.00019 0.00136 0.00910 0.01046 -0.82499 D33 -2.96031 -0.00006 0.00132 0.00829 0.00961 -2.95070 D34 -0.84877 -0.00004 0.00136 0.00754 0.00890 -0.83988 D35 1.26935 0.00010 0.00132 0.00848 0.00980 1.27915 D36 -0.88020 -0.00001 0.00127 0.00794 0.00920 -0.87099 D37 1.23134 0.00001 0.00130 0.00719 0.00849 1.23983 D38 -2.93373 0.00015 0.00127 0.00813 0.00940 -2.92433 D39 -0.99124 0.00008 0.00040 -0.00067 -0.00027 -0.99151 D40 1.14904 -0.00004 0.00058 -0.00154 -0.00096 1.14808 D41 -3.07752 0.00004 0.00040 -0.00086 -0.00046 -3.07798 D42 -3.09775 0.00006 0.00035 0.00024 0.00058 -3.09717 D43 -0.95746 -0.00007 0.00053 -0.00064 -0.00011 -0.95757 D44 1.09916 0.00001 0.00035 0.00005 0.00040 1.09955 D45 1.06609 0.00004 0.00031 -0.00118 -0.00087 1.06522 D46 -3.07681 -0.00008 0.00049 -0.00206 -0.00156 -3.07837 D47 -1.02019 -0.00001 0.00031 -0.00137 -0.00106 -1.02125 D48 0.02097 0.00004 0.00022 0.00165 0.00187 0.02284 D49 -3.09729 0.00007 0.00024 0.00117 0.00142 -3.09587 D50 2.10600 -0.00002 0.00019 0.00197 0.00217 2.10816 D51 -1.01226 0.00001 0.00022 0.00149 0.00171 -1.01055 D52 -2.07284 -0.00001 0.00034 0.00148 0.00182 -2.07102 D53 1.09209 0.00002 0.00037 0.00100 0.00137 1.09345 D54 1.02628 0.00004 0.00034 -0.00072 -0.00038 1.02591 D55 3.12315 0.00003 0.00041 -0.00109 -0.00068 3.12247 D56 -1.06615 0.00005 0.00035 -0.00065 -0.00030 -1.06644 D57 -1.11132 -0.00008 0.00036 -0.00162 -0.00125 -1.11257 D58 0.98555 -0.00009 0.00043 -0.00199 -0.00156 0.98399 D59 3.07944 -0.00007 0.00038 -0.00155 -0.00118 3.07826 D60 3.09704 0.00002 0.00029 -0.00058 -0.00029 3.09675 D61 -1.08928 0.00001 0.00036 -0.00095 -0.00060 -1.08987 D62 1.00461 0.00003 0.00030 -0.00051 -0.00021 1.00440 D63 2.24551 0.00008 -0.00186 0.01481 0.01295 2.25846 D64 -0.89016 0.00002 -0.00155 0.01005 0.00850 -0.88166 D65 -1.88986 0.00010 -0.00181 0.01551 0.01370 -1.87615 D66 1.25765 0.00005 -0.00150 0.01075 0.00925 1.26690 D67 0.19485 0.00004 -0.00168 0.01434 0.01266 0.20751 D68 -2.94083 -0.00002 -0.00137 0.00958 0.00821 -2.93262 D69 -0.00807 0.00001 -0.00036 0.00090 0.00054 -0.00754 D70 3.14021 0.00002 -0.00018 0.00111 0.00093 3.14114 D71 3.11440 0.00001 -0.00037 0.00186 0.00149 3.11589 D72 -0.02050 0.00003 -0.00018 0.00207 0.00189 -0.01862 D73 3.01121 0.00001 0.00040 -0.00185 -0.00145 3.00976 D74 -0.12998 -0.00000 0.00024 -0.00172 -0.00148 -0.13146 D75 -0.13741 -0.00001 0.00021 -0.00207 -0.00186 -0.13927 D76 3.00459 -0.00002 0.00005 -0.00194 -0.00190 3.00269 D77 3.13834 -0.00001 -0.00005 -0.00048 -0.00053 3.13781 D78 -0.01410 -0.00001 0.00001 -0.00078 -0.00077 -0.01488 D79 -0.00365 -0.00001 0.00011 -0.00061 -0.00049 -0.00415 D80 3.12709 -0.00001 0.00017 -0.00091 -0.00074 3.12635 D81 -3.13982 0.00001 0.00009 0.00041 0.00051 -3.13931 D82 -0.00413 0.00001 -0.00003 0.00071 0.00069 -0.00344 D83 0.00217 0.00001 -0.00006 0.00054 0.00047 0.00264 D84 3.13786 0.00001 -0.00018 0.00083 0.00065 3.13851 D85 0.00269 0.00000 -0.00006 0.00012 0.00007 0.00276 D86 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D87 -3.12819 0.00000 -0.00011 0.00042 0.00031 -3.12788 D88 0.00832 0.00000 -0.00005 0.00029 0.00024 0.00856 D89 3.13983 0.00000 -0.00005 0.00046 0.00041 3.14024 D90 -0.00020 0.00000 -0.00004 0.00044 0.00039 0.00019 D91 0.00330 0.00000 -0.00011 0.00058 0.00047 0.00377 D92 -3.13674 0.00000 -0.00010 0.00056 0.00046 -3.13628 D93 -3.14129 -0.00000 0.00009 -0.00053 -0.00043 3.14146 D94 0.00210 -0.00000 0.00008 -0.00034 -0.00025 0.00185 D95 -0.00125 -0.00000 0.00009 -0.00051 -0.00042 -0.00167 D96 -3.14105 -0.00000 0.00008 -0.00031 -0.00024 -3.14128 D97 0.00025 -0.00000 -0.00004 0.00002 -0.00002 0.00023 D98 -3.13540 -0.00000 0.00008 -0.00029 -0.00021 -3.13560 D99 3.14003 -0.00000 -0.00003 -0.00018 -0.00020 3.13983 D100 0.00439 -0.00000 0.00009 -0.00048 -0.00039 0.00400 D101 -3.12475 0.00000 -0.00001 -0.00064 -0.00064 -3.12540 D102 0.01320 0.00002 -0.00009 -0.00049 -0.00058 0.01262 D103 -0.00529 -0.00002 -0.00003 -0.00017 -0.00021 -0.00549 D104 3.13266 -0.00001 -0.00011 -0.00003 -0.00014 3.13252 D105 0.00794 0.00002 -0.00021 0.00173 0.00152 0.00946 D106 3.12413 -0.00001 0.00010 0.00030 0.00040 3.12453 D107 -3.11113 0.00006 -0.00019 0.00128 0.00109 -3.11004 D108 0.00505 0.00002 0.00012 -0.00016 -0.00003 0.00502 D109 -3.14123 0.00001 -0.00003 0.00026 0.00023 -3.14100 D110 0.00110 0.00001 -0.00007 0.00031 0.00025 0.00135 D111 0.00403 -0.00000 0.00005 0.00011 0.00016 0.00419 D112 -3.13682 -0.00000 0.00001 0.00017 0.00018 -3.13664 D113 -3.13722 0.00000 0.00004 -0.00006 -0.00002 -3.13724 D114 -0.00016 -0.00001 0.00003 -0.00023 -0.00020 -0.00036 D115 0.00363 0.00001 0.00008 -0.00011 -0.00003 0.00359 D116 3.14069 -0.00000 0.00007 -0.00029 -0.00022 3.14047 D117 -0.00391 -0.00001 0.00001 -0.00021 -0.00020 -0.00411 D118 3.13262 -0.00002 0.00000 -0.00032 -0.00032 3.13230 D119 -3.14092 0.00000 0.00002 -0.00004 -0.00002 -3.14094 D120 -0.00439 -0.00001 0.00001 -0.00015 -0.00013 -0.00453 D121 3.11607 -0.00004 0.00020 -0.00107 -0.00087 3.11520 D122 -0.00042 -0.00001 -0.00012 0.00036 0.00024 -0.00018 D123 -0.02057 -0.00003 0.00020 -0.00096 -0.00075 -0.02132 D124 -3.13706 -0.00000 -0.00011 0.00046 0.00036 -3.13671 Item Value Threshold Converged? Maximum Force 0.000295 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.063683 0.000006 NO RMS Displacement 0.010220 0.000004 NO Predicted change in Energy=-5.799601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.878365 8.146527 6.743115 2 9 0 -1.794613 10.944219 2.994116 3 9 0 2.394813 9.331670 -0.057453 4 8 0 1.187004 8.323680 4.470144 5 7 0 1.079670 11.294574 4.953888 6 7 0 2.372880 11.065979 5.302643 7 7 0 2.187064 12.994799 4.107134 8 7 0 -0.465100 7.299113 6.526453 9 7 0 3.542929 3.944403 12.087218 10 6 0 2.984210 12.117306 4.772190 11 6 0 0.995136 12.436067 4.239053 12 6 0 0.040688 10.324948 5.219678 13 6 0 0.058278 9.132824 4.226719 14 6 0 -1.255161 8.302325 4.407959 15 6 0 -1.263137 7.076711 3.496193 16 6 0 -1.410674 7.885952 5.840694 17 6 0 -2.145824 7.417800 8.108685 18 6 0 -0.858489 7.028780 7.820151 19 6 0 2.790320 4.467071 11.360952 20 6 0 0.074059 6.373644 8.738574 21 6 0 -0.230379 6.223490 10.101172 22 6 0 0.653325 5.599358 10.963376 23 6 0 1.876454 5.108793 10.477530 24 6 0 2.193591 5.255948 9.118605 25 6 0 1.300061 5.880971 8.264946 26 6 0 0.174955 9.632192 2.796621 27 6 0 1.247636 9.243772 1.992635 28 6 0 1.348539 9.724499 0.695871 29 6 0 0.416634 10.592290 0.147101 30 6 0 -0.654163 10.991979 0.939745 31 6 0 -0.752695 10.509550 2.234323 32 1 0 4.051202 12.256465 4.880524 33 1 0 0.054959 12.814429 3.860463 34 1 0 1.024037 7.874484 5.318797 35 1 0 -2.097240 8.950723 4.146065 36 1 0 -2.698388 7.303181 9.030054 37 1 0 -1.165310 6.607917 10.496578 38 1 0 0.408727 5.490854 12.014554 39 1 0 3.137807 4.877297 8.741843 40 1 0 1.543074 5.989577 7.213568 41 1 0 1.998153 8.570821 2.387382 42 1 0 0.530960 10.946938 -0.870554 43 1 0 -1.409216 11.675342 0.568394 44 1 0 -0.915799 10.849817 5.176943 45 1 0 0.180091 9.946888 6.235342 46 1 0 -0.403247 6.438001 3.710987 47 1 0 -2.174135 6.492197 3.642712 48 1 0 -1.214679 7.376848 2.446275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.801728 0.000000 3 F 8.686696 5.428046 0.000000 4 O 4.661009 4.235082 4.793118 0.000000 5 N 5.364473 3.496420 5.540409 3.011933 0.000000 6 N 6.178490 4.765723 5.633732 3.101542 1.358778 7 N 7.490841 4.614915 5.550266 4.790746 2.198654 8 N 2.566885 5.247076 7.460443 2.829769 4.563221 9 N 9.351486 12.655879 13.335436 9.096608 10.534565 10 C 7.349926 5.232096 5.606479 4.208655 2.082589 11 C 6.298769 3.399732 5.482366 4.123341 1.349497 12 C 3.948069 2.950415 5.863157 2.425059 1.445788 13 C 3.991103 2.869437 4.883960 1.409961 2.499036 14 C 2.848160 3.044596 5.858478 2.443050 3.834453 15 C 3.781001 3.936009 5.576185 2.916625 5.040237 16 C 1.742521 4.195641 7.166587 2.969502 4.313576 17 C 1.712437 6.222362 9.537615 5.016707 5.948608 18 C 2.547403 6.284712 8.828586 4.133202 5.492625 19 C 8.185157 11.531652 12.417758 8.057748 9.517962 20 C 3.980173 7.575017 9.565872 4.822943 6.288931 21 C 4.688971 8.674235 10.943038 6.174808 7.343477 22 C 6.063951 9.902981 11.765271 7.061785 8.290428 23 C 6.766238 10.174989 11.361657 6.848323 8.331228 24 C 6.302630 9.261294 10.042512 5.659717 7.419616 25 C 4.990787 7.936947 9.075689 4.514436 6.349707 26 C 5.206225 2.374788 3.628198 2.353109 2.869812 27 C 6.387088 3.626260 2.350873 2.643538 3.605970 28 C 7.544924 4.080325 1.347776 4.029084 4.546222 29 C 7.768280 3.622011 2.354612 4.942545 4.902858 30 C 6.835406 2.350180 3.612103 4.793061 4.383045 31 C 5.516481 1.360814 4.067732 3.679586 3.371922 32 H 8.269203 6.281248 5.973413 4.882503 3.124199 33 H 6.221203 2.769324 5.740609 4.671194 2.134378 34 H 4.163104 4.772023 5.736417 0.973934 3.439952 35 H 2.828702 2.322196 6.163864 3.359236 4.029761 36 H 2.444119 7.106794 10.613117 6.077045 6.842519 37 H 4.403449 8.688295 11.466511 6.692917 7.597769 38 H 6.756156 10.768574 12.823017 8.096218 9.164406 39 H 7.132819 9.704261 9.890455 5.824999 7.730846 40 H 4.941951 7.313850 8.047533 3.619558 5.784798 41 H 6.552317 4.515110 2.591032 2.248763 3.853491 42 H 8.799645 4.510429 2.596954 5.986228 5.860551 43 H 7.262101 2.562655 4.511665 5.761739 5.056885 44 H 3.689490 2.354986 6.376819 3.361950 2.056564 45 H 3.585148 3.924241 6.699459 2.600885 2.065823 46 H 4.270722 4.770304 5.513946 2.580892 5.227824 47 H 3.584026 4.514999 6.529098 3.916150 5.947205 48 H 4.671520 3.655488 4.808161 3.280337 5.186592 6 7 8 9 10 6 N 0.000000 7 N 2.276865 0.000000 8 N 4.872487 6.732601 0.000000 9 N 9.905369 12.142066 7.631546 0.000000 10 C 1.326797 1.359314 6.179819 10.982629 0.000000 11 C 2.215072 1.322980 5.809715 11.840326 2.083809 12 C 2.448496 3.601776 3.334540 10.007005 3.475214 13 C 3.201888 4.411449 2.987507 10.042408 4.214944 14 C 4.647680 5.827412 2.473590 10.049088 5.714807 15 C 5.691937 6.877565 3.141464 10.330311 6.713846 16 C 4.971655 6.484540 1.307194 8.893428 6.193631 17 C 6.449944 8.117219 2.311359 7.762417 7.715880 18 C 5.751398 7.658673 1.378945 6.862487 7.067496 19 C 8.967885 11.211777 6.480016 1.169215 10.098290 20 C 6.253656 8.351929 2.457776 5.398860 7.562462 21 C 7.297434 9.360724 3.740411 4.834922 8.571388 22 C 8.055105 10.200635 4.881222 3.514500 9.286950 23 C 7.906577 10.142362 5.088358 2.593075 9.104794 24 C 6.953429 9.219799 4.238210 3.514758 8.160554 25 C 6.067165 8.287383 2.854694 4.836374 7.343540 26 C 3.628604 4.131967 4.445736 11.402166 4.239172 27 C 3.942431 4.407248 5.222133 11.629802 4.358763 28 C 4.906239 4.799447 6.570195 12.961005 5.001732 29 C 5.534518 4.958662 7.233160 14.019077 5.505413 30 C 5.310682 4.702788 6.699575 13.840162 5.402940 31 C 4.415136 4.280896 5.367681 12.594963 4.794801 32 H 2.100525 2.149018 6.905172 11.012954 1.081468 33 H 3.241869 2.153892 6.147899 12.590583 3.146067 34 H 3.464864 5.388728 2.001753 8.222036 4.705592 35 H 5.078775 5.891632 3.325348 10.951560 6.020001 36 H 7.332804 8.972029 3.354938 7.718916 8.578877 37 H 7.705197 9.636164 4.090225 5.638435 8.963286 38 H 8.943694 11.045314 5.844025 3.495713 10.148635 39 H 7.121307 9.395652 4.873817 3.496562 8.258297 40 H 5.487265 7.690110 2.493947 5.651073 6.751760 41 H 3.855513 4.750243 4.981643 10.857113 4.386020 42 H 6.443229 5.631500 8.307495 15.033673 6.263287 43 H 6.090048 5.215063 7.452596 14.730053 6.096673 44 H 3.298172 3.920867 3.825154 10.738571 4.120731 45 H 2.632606 4.224567 2.740753 9.032328 3.835963 46 H 5.626583 7.061037 2.944858 9.589139 6.697427 47 H 6.659595 7.843442 3.447879 10.511220 7.715316 48 H 5.885500 6.774340 4.149188 11.285579 6.746295 11 12 13 14 15 11 C 0.000000 12 C 2.515834 0.000000 13 C 3.433551 1.551591 0.000000 14 C 4.709585 2.535570 1.564513 0.000000 15 C 5.862963 3.901461 2.550962 1.527582 0.000000 16 C 5.390429 2.905308 2.513449 1.500093 2.484616 17 C 7.072672 4.645289 4.782158 3.907818 4.708562 18 C 6.745291 4.293682 4.263827 3.663648 4.343115 19 C 10.837391 8.921348 8.951569 8.911745 9.224704 20 C 7.605725 5.291176 5.288682 4.923501 5.455726 21 C 8.629163 6.381569 6.561764 6.146902 6.739460 22 C 9.595517 7.463015 7.630335 7.343149 7.849472 23 C 9.663553 7.630420 7.653184 7.539585 7.903720 24 C 8.763586 6.747695 6.596991 6.585172 6.846581 25 C 7.698707 5.532505 5.331402 5.221921 5.544437 26 C 3.258070 2.523716 1.519263 2.531835 3.014630 27 C 3.911636 3.611020 2.533380 3.603347 3.641541 28 C 4.475671 4.747193 3.805488 4.751992 4.655474 29 C 4.525290 5.093510 4.347613 5.117983 5.137835 30 C 3.961188 4.386978 3.842945 4.429893 4.715464 31 C 3.284102 3.094492 2.553957 3.138314 3.692865 32 H 3.127823 4.464303 5.111559 6.634458 7.549067 33 H 1.081860 2.836403 3.699779 4.730248 5.898429 34 H 4.687721 2.642267 1.925810 2.491469 3.031418 35 H 4.660371 2.758962 2.164700 1.094580 2.151739 36 H 7.933621 5.581450 5.832567 4.944184 5.721438 37 H 8.819948 6.566310 6.869022 6.320631 7.016746 38 H 10.442140 8.347111 8.604484 8.278477 8.824542 39 H 9.055450 7.188512 6.926714 7.057729 7.191842 40 H 7.120759 5.002819 4.583218 4.588067 4.782839 41 H 4.401687 3.864004 2.731688 3.839124 3.754710 42 H 5.342382 6.141511 5.431080 6.168218 6.104582 43 H 4.453464 5.055712 4.690552 5.113046 5.453508 44 H 2.654713 1.091870 2.190848 2.682577 4.145104 45 H 3.293248 1.092674 2.170738 2.846729 4.221819 46 H 6.181515 4.193039 2.782275 2.165001 1.092473 47 H 6.762359 4.699174 3.506800 2.169488 1.092265 48 H 5.804570 4.237806 2.806039 2.169413 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429691 0.000000 18 C 2.226635 1.375435 0.000000 19 C 7.733715 6.606782 5.693280 0.000000 20 C 3.590156 2.532766 1.463677 4.229653 0.000000 21 C 4.723193 3.010865 2.499214 3.714388 1.404245 22 C 5.977497 4.392178 3.769442 2.450896 2.425863 23 C 6.325984 5.207846 4.269417 1.423866 2.805787 24 C 5.536457 4.952179 3.760866 2.450822 2.426126 25 C 4.152714 3.776293 2.484883 3.715540 1.403613 26 C 3.850967 6.205447 5.751662 10.337619 6.777545 27 C 4.870097 7.228819 6.580418 10.628364 7.424460 28 C 6.120679 8.513592 7.930526 11.977614 8.805543 29 C 6.563559 8.945971 8.555714 12.996274 9.577460 30 C 5.851411 8.148221 7.942839 12.768729 9.092912 31 C 4.508006 6.782910 6.582434 11.504776 7.752066 32 H 7.060835 8.499226 7.750817 10.210800 8.081447 33 H 5.509925 7.212103 7.070166 11.550667 8.079606 34 H 2.490045 4.247359 3.242822 7.158062 3.853550 35 H 2.115863 4.249067 4.327503 9.800305 5.696228 36 H 3.488531 1.080456 2.219096 6.603220 2.938615 37 H 4.834339 2.705430 2.726633 4.580106 2.163677 38 H 6.867552 5.049224 4.643713 2.673446 3.409306 39 H 6.177164 5.896763 4.631283 2.673717 3.409636 40 H 3.769038 4.055740 2.686148 4.590691 2.152012 41 H 4.900460 7.157885 6.328766 9.899154 6.990519 42 H 7.627609 10.012329 9.633841 14.025089 10.651719 43 H 6.492813 8.690526 8.630285 13.640915 9.851900 44 H 3.077330 4.678335 4.646521 9.628953 5.805270 45 H 2.633199 3.913513 3.479314 7.944405 4.364113 46 H 2.765343 4.830769 4.176302 8.520880 5.050603 47 H 2.712296 4.560971 4.412464 9.397775 5.571018 48 H 3.437976 5.738606 5.396904 10.196974 6.500792 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413077 1.404544 0.000000 24 C 2.788765 2.427659 1.403177 0.000000 25 C 2.414807 2.789103 2.413299 1.384841 0.000000 26 C 8.070936 9.120771 9.074832 7.949458 6.726076 27 C 8.778098 9.700987 9.459752 8.220525 7.117097 28 C 10.159219 11.087009 10.828863 9.572070 8.489167 29 C 10.889838 11.915418 11.786329 10.588768 9.427427 30 C 10.336819 11.457009 11.488483 10.387758 9.143302 31 C 8.973876 10.113518 10.199562 9.147365 7.874387 32 H 9.054496 9.636583 9.335160 8.391620 7.724637 33 H 9.081208 10.142320 10.318926 9.452642 8.307983 34 H 5.212528 6.097122 5.915081 4.760581 3.567923 35 H 6.810747 8.079170 8.404648 7.535831 6.158751 36 H 2.898981 4.227851 5.276334 5.303816 4.312269 37 H 1.085461 2.131320 3.391174 3.874125 3.403922 38 H 2.146216 1.084701 2.159314 3.409903 3.873787 39 H 3.873589 3.410166 2.158057 1.084837 2.147582 40 H 3.396779 3.873627 3.397112 2.142558 1.084549 41 H 8.365338 9.175283 8.800621 7.505728 6.501414 42 H 11.969518 12.986665 12.832509 11.616153 10.474392 43 H 11.044736 12.215862 12.333132 11.282506 10.007588 44 H 6.791225 7.969459 8.297726 7.516408 6.255815 45 H 5.383012 6.440440 6.654394 5.862790 4.680310 46 H 6.396121 7.376775 7.262915 6.114177 4.893882 47 H 6.749970 7.898342 8.064478 7.112718 5.814523 48 H 7.803623 8.898872 8.899451 7.786817 6.512948 26 27 28 29 30 26 C 0.000000 27 C 1.395675 0.000000 28 C 2.408105 1.386678 0.000000 29 C 2.828454 2.432089 1.386599 0.000000 30 C 2.446313 2.789560 2.382603 1.390914 0.000000 31 C 1.395161 2.379481 2.719986 2.393882 1.385055 32 H 5.123939 5.027544 5.588072 6.195551 6.266508 33 H 3.357498 4.202481 4.608216 4.342553 3.514936 34 H 3.189333 3.603929 4.989920 5.873827 5.631273 35 H 2.729152 3.988901 4.937202 5.000602 4.065671 36 H 7.248178 8.298329 9.575960 9.971382 9.123551 37 H 8.380446 9.224266 10.587085 11.202207 10.526838 38 H 10.108195 10.734385 12.121039 12.917474 12.411426 39 H 8.169038 8.257764 9.562140 10.674059 10.613252 40 H 5.886409 6.159157 7.514510 8.508160 8.319419 41 H 2.148961 1.082573 2.148064 3.406816 3.872007 42 H 3.911965 3.407675 2.148600 1.083729 2.164192 43 H 3.413071 3.872964 3.380422 2.164305 1.083970 44 H 2.887609 4.171288 5.145247 5.209703 4.247647 45 H 3.453094 4.431093 5.665727 6.126922 5.461826 46 H 3.372423 3.681100 4.791737 5.534582 5.336802 47 H 4.011691 4.690676 5.616127 5.978473 5.464832 48 H 2.672153 3.123169 3.891717 4.276265 3.956385 31 32 33 34 35 31 C 0.000000 32 H 5.755998 0.000000 33 H 2.934127 4.161947 0.000000 34 H 4.428808 5.343928 5.241079 0.000000 35 H 2.809360 7.019309 4.431901 3.503707 0.000000 36 H 7.761990 9.344013 8.042353 5.287369 5.189328 37 H 9.146467 9.521457 9.167762 5.762538 6.832734 38 H 11.053920 10.485013 10.965815 7.133965 8.953417 39 H 9.444899 8.378317 9.814779 5.016812 8.069678 40 H 7.105885 7.141967 7.748316 2.722578 5.606232 41 H 3.368867 4.900483 4.894300 3.166541 4.473202 42 H 3.388117 6.868905 5.108485 6.927566 6.004896 43 H 2.136681 6.982000 3.778762 6.552371 4.549357 44 H 2.966715 5.170843 2.556401 3.554672 2.462736 45 H 4.146665 4.706928 3.725385 2.418090 3.247100 46 H 4.345131 7.420542 6.394617 2.585667 3.061483 47 H 4.488116 8.574018 6.707227 3.866301 2.510702 48 H 3.173669 7.580615 5.760138 3.675714 2.478968 36 37 38 39 40 36 H 0.000000 37 H 2.232580 0.000000 38 H 4.673963 2.455539 0.000000 39 H 6.326860 4.958927 4.305225 0.000000 40 H 4.797413 4.300679 4.958320 2.473049 0.000000 41 H 8.233438 8.922979 10.232053 7.437749 5.491993 42 H 11.033028 12.284792 13.993205 11.663378 9.536919 43 H 9.611319 11.149310 13.136490 11.562617 9.230507 44 H 5.531973 6.808413 8.787820 8.050543 5.815138 45 H 4.804711 5.578258 7.301219 6.382115 4.298250 46 H 5.857362 6.830363 8.396762 6.346998 4.032037 47 H 5.473206 6.928679 8.818254 7.538287 5.178926 48 H 6.749294 8.087093 9.886576 8.051464 5.679507 41 42 43 44 45 41 H 0.000000 42 H 4.291006 0.000000 43 H 4.955495 2.522980 0.000000 44 H 4.633205 6.218903 4.707831 0.000000 45 H 4.472773 7.184495 6.134146 1.771007 0.000000 46 H 3.473841 6.495673 6.190121 4.677163 4.361758 47 H 4.827476 6.894333 6.074662 4.788123 4.919248 48 H 3.428021 5.176306 4.694819 4.428023 4.786180 46 47 48 46 H 0.000000 47 H 1.773032 0.000000 48 H 1.771822 1.770488 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 0.0696058 0.0646829 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 3125.0007712482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.008474 -0.003713 0.003049 Rot= 1.000000 0.000127 0.000138 -0.000160 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1276 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3467 3328. Error on total polarization charges = 0.00937 SCF Done: E(RM06L) = -1795.28773670 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028035 0.000050641 -0.000011269 2 9 0.000007548 -0.000033619 0.000015890 3 9 -0.000011607 0.000004755 0.000010042 4 8 0.000075507 0.000054900 -0.000015489 5 7 0.000069096 -0.000209482 -0.000107131 6 7 0.000009174 0.000119566 0.000064671 7 7 0.000043737 0.000096706 0.000005775 8 7 -0.000020157 0.000062638 0.000078959 9 7 -0.000096991 -0.000183692 -0.000019030 10 6 -0.000109832 -0.000073847 -0.000032212 11 6 0.000051483 -0.000023562 0.000008787 12 6 -0.000020491 0.000095604 0.000014184 13 6 -0.000106501 -0.000123103 0.000042623 14 6 0.000086735 0.000166773 -0.000020155 15 6 -0.000065721 -0.000078419 -0.000043762 16 6 -0.000121269 -0.000054497 -0.000024130 17 6 0.000025088 -0.000088033 -0.000031446 18 6 -0.000008762 -0.000011848 0.000054477 19 6 0.000185587 0.000361911 0.000024466 20 6 0.000024811 0.000016851 -0.000008020 21 6 0.000009721 0.000013635 -0.000014457 22 6 0.000015328 -0.000033374 -0.000002000 23 6 -0.000083959 -0.000155877 0.000013853 24 6 -0.000000171 -0.000042295 0.000002754 25 6 -0.000015596 0.000031965 0.000001033 26 6 -0.000057624 0.000064882 0.000001258 27 6 0.000051144 0.000021548 0.000003225 28 6 0.000024376 -0.000010519 0.000010283 29 6 -0.000029024 -0.000006055 0.000000680 30 6 0.000002593 -0.000003635 -0.000029506 31 6 0.000030594 0.000066208 0.000056548 32 1 -0.000004952 -0.000009652 -0.000023427 33 1 0.000007816 -0.000033452 -0.000002857 34 1 -0.000010626 -0.000020724 0.000073656 35 1 0.000025483 -0.000007363 0.000009948 36 1 0.000003338 -0.000014312 -0.000002010 37 1 -0.000000944 0.000004980 -0.000012740 38 1 0.000008085 -0.000009200 -0.000007311 39 1 -0.000009418 -0.000000868 0.000001543 40 1 0.000010496 -0.000011183 0.000010892 41 1 -0.000014918 0.000010449 -0.000042750 42 1 -0.000004862 0.000003718 -0.000002853 43 1 -0.000005348 -0.000001960 0.000001588 44 1 -0.000055546 0.000008333 -0.000021218 45 1 0.000050540 -0.000004064 -0.000044945 46 1 0.000020396 0.000007989 0.000000100 47 1 0.000000890 -0.000013765 0.000002071 48 1 -0.000013281 -0.000005654 0.000009413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361911 RMS 0.000061423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368816 RMS 0.000049858 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 DE= -4.39D-06 DEPred=-5.80D-06 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 1.7072D-01 1.3550D-01 Trust test= 7.57D-01 RLast= 4.52D-02 DXMaxT set to 1.35D-01 ITU= 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00211 0.00245 0.00373 0.00549 0.00791 Eigenvalues --- 0.01026 0.01162 0.01237 0.01447 0.01600 Eigenvalues --- 0.01710 0.01806 0.01858 0.02029 0.02046 Eigenvalues --- 0.02109 0.02126 0.02132 0.02161 0.02173 Eigenvalues --- 0.02176 0.02199 0.02207 0.02213 0.02217 Eigenvalues --- 0.02230 0.02237 0.02248 0.02255 0.02259 Eigenvalues --- 0.02327 0.02361 0.02414 0.02503 0.02871 Eigenvalues --- 0.03412 0.04454 0.04668 0.04806 0.05058 Eigenvalues --- 0.05536 0.05591 0.05627 0.05883 0.06382 Eigenvalues --- 0.06928 0.07663 0.08694 0.09630 0.12466 Eigenvalues --- 0.13739 0.15714 0.15965 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16010 0.16035 0.16077 0.16263 0.16803 Eigenvalues --- 0.19203 0.19308 0.20189 0.22024 0.22390 Eigenvalues --- 0.22435 0.22799 0.23425 0.23580 0.23880 Eigenvalues --- 0.24117 0.24550 0.24885 0.24994 0.25002 Eigenvalues --- 0.25059 0.25076 0.25580 0.26027 0.26781 Eigenvalues --- 0.29225 0.29897 0.29970 0.30195 0.30970 Eigenvalues --- 0.32928 0.33311 0.34064 0.34448 0.34489 Eigenvalues --- 0.34519 0.34570 0.34790 0.35228 0.35379 Eigenvalues --- 0.35393 0.35439 0.35479 0.35529 0.35559 Eigenvalues --- 0.35723 0.35912 0.36041 0.36203 0.36718 Eigenvalues --- 0.41227 0.41415 0.41443 0.42261 0.42719 Eigenvalues --- 0.42943 0.43799 0.44167 0.45210 0.45508 Eigenvalues --- 0.46599 0.46699 0.46770 0.46943 0.47319 Eigenvalues --- 0.47604 0.47984 0.48739 0.50410 0.51345 Eigenvalues --- 0.52764 0.53243 0.53674 0.55714 0.58473 Eigenvalues --- 0.63369 0.65955 1.22128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-6.28291871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11043 0.44360 -0.55403 Iteration 1 RMS(Cart)= 0.00555404 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00003 -0.00004 0.00014 0.00010 3.29298 R2 3.23604 0.00003 0.00003 -0.00005 -0.00002 3.23601 R3 2.57157 -0.00001 -0.00020 0.00010 -0.00010 2.57147 R4 2.54693 -0.00001 0.00019 -0.00005 0.00014 2.54706 R5 2.66444 0.00004 0.00016 -0.00001 0.00016 2.66460 R6 1.84047 0.00008 0.00004 0.00007 0.00011 1.84058 R7 2.56772 -0.00004 0.00019 -0.00009 0.00010 2.56782 R8 2.55018 -0.00000 -0.00012 0.00007 -0.00005 2.55013 R9 2.73214 -0.00003 -0.00005 0.00015 0.00009 2.73224 R10 2.50728 -0.00004 0.00001 -0.00005 -0.00004 2.50724 R11 2.56873 -0.00002 0.00001 -0.00006 -0.00005 2.56868 R12 2.50007 0.00000 0.00007 0.00002 0.00009 2.50016 R13 2.47024 0.00006 -0.00012 0.00005 -0.00007 2.47017 R14 2.60583 0.00001 0.00000 0.00004 0.00005 2.60588 R15 2.20950 0.00001 -0.00002 0.00001 -0.00001 2.20949 R16 2.04368 -0.00001 0.00002 -0.00002 0.00001 2.04368 R17 2.04442 -0.00002 0.00003 -0.00006 -0.00003 2.04438 R18 2.93208 -0.00011 -0.00027 0.00012 -0.00015 2.93193 R19 2.06334 0.00005 0.00010 0.00000 0.00010 2.06343 R20 2.06485 -0.00003 -0.00000 -0.00007 -0.00007 2.06478 R21 2.95650 0.00001 -0.00068 0.00037 -0.00031 2.95619 R22 2.87099 0.00002 -0.00001 0.00003 0.00002 2.87101 R23 2.88671 0.00010 0.00014 0.00005 0.00019 2.88690 R24 2.83476 0.00008 0.00012 0.00001 0.00012 2.83489 R25 2.06846 -0.00003 0.00010 -0.00016 -0.00006 2.06840 R26 2.06448 0.00001 0.00006 -0.00002 0.00004 2.06452 R27 2.06408 0.00001 -0.00002 0.00004 0.00003 2.06411 R28 2.06557 -0.00001 0.00002 -0.00002 -0.00000 2.06557 R29 2.59919 -0.00004 0.00002 -0.00005 -0.00003 2.59916 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76595 0.00002 -0.00005 0.00001 -0.00003 2.76592 R32 2.69072 -0.00002 0.00002 -0.00003 -0.00001 2.69071 R33 2.65364 -0.00002 0.00004 -0.00004 -0.00000 2.65364 R34 2.65244 -0.00001 0.00003 -0.00007 -0.00003 2.65241 R35 2.61430 0.00002 -0.00003 0.00004 0.00001 2.61431 R36 2.05122 -0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65420 -0.00003 0.00005 -0.00010 -0.00005 2.65416 R38 2.04979 -0.00001 0.00003 -0.00003 -0.00000 2.04978 R39 2.65162 -0.00000 -0.00000 0.00000 -0.00000 2.65162 R40 2.61697 0.00002 -0.00003 0.00005 0.00002 2.61699 R41 2.05004 -0.00001 0.00004 -0.00005 -0.00001 2.05003 R42 2.04950 -0.00001 0.00000 -0.00000 -0.00000 2.04950 R43 2.63744 0.00004 -0.00001 0.00002 0.00001 2.63746 R44 2.63647 -0.00003 -0.00004 0.00014 0.00010 2.63657 R45 2.62044 -0.00001 0.00003 -0.00006 -0.00003 2.62041 R46 2.04577 -0.00003 -0.00004 0.00001 -0.00003 2.04573 R47 2.62029 0.00002 -0.00010 0.00004 -0.00006 2.62024 R48 2.62845 -0.00001 0.00007 -0.00004 0.00003 2.62847 R49 2.04795 0.00000 -0.00003 0.00001 -0.00001 2.04794 R50 2.61737 0.00001 -0.00004 0.00004 -0.00000 2.61737 R51 2.04841 0.00000 0.00001 -0.00000 0.00001 2.04841 A1 1.55983 0.00001 0.00001 -0.00000 0.00001 1.55984 A2 1.85581 -0.00001 -0.00007 -0.00016 -0.00023 1.85558 A3 1.91546 -0.00003 0.00010 -0.00022 -0.00012 1.91534 A4 2.12226 0.00009 -0.00004 -0.00020 -0.00025 2.12202 A5 2.23909 -0.00006 0.00014 0.00012 0.00026 2.23935 A6 1.77481 -0.00001 -0.00004 0.00008 0.00005 1.77486 A7 1.77923 -0.00008 0.00013 -0.00022 -0.00009 1.77914 A8 1.95392 0.00005 0.00008 0.00003 0.00011 1.95403 A9 2.02296 0.00007 -0.00007 0.00012 0.00005 2.02302 A10 2.11355 -0.00003 -0.00006 0.00006 -0.00001 2.11355 A11 2.14662 -0.00004 0.00012 -0.00017 -0.00005 2.14657 A12 1.93223 0.00005 -0.00011 0.00022 0.00011 1.93234 A13 2.13605 -0.00005 0.00038 -0.00023 0.00015 2.13621 A14 2.21474 -0.00001 -0.00029 0.00002 -0.00027 2.21447 A15 1.97087 -0.00025 0.00040 -0.00087 -0.00047 1.97040 A16 1.87542 0.00010 -0.00021 0.00081 0.00060 1.87603 A17 1.88730 0.00006 -0.00017 -0.00025 -0.00042 1.88688 A18 1.93288 0.00002 0.00000 0.00008 0.00008 1.93296 A19 1.90453 0.00008 -0.00017 0.00015 -0.00002 1.90451 A20 1.89069 -0.00001 0.00014 0.00010 0.00025 1.89093 A21 1.91719 -0.00005 0.00005 -0.00029 -0.00024 1.91696 A22 1.92563 -0.00002 0.00013 0.00011 0.00024 1.92587 A23 1.86467 0.00010 -0.00013 0.00008 -0.00005 1.86462 A24 1.90096 0.00017 -0.00054 0.00088 0.00035 1.90131 A25 1.92915 -0.00019 0.00018 -0.00079 -0.00061 1.92853 A26 1.92623 -0.00002 0.00033 -0.00003 0.00030 1.92653 A27 1.94029 -0.00003 0.00010 0.00007 0.00017 1.94046 A28 1.92305 0.00016 0.00040 0.00046 0.00086 1.92391 A29 1.87936 -0.00003 0.00009 -0.00006 0.00002 1.87938 A30 1.92499 -0.00011 -0.00063 0.00005 -0.00058 1.92441 A31 1.90545 0.00003 -0.00008 -0.00013 -0.00021 1.90525 A32 1.88934 -0.00002 0.00013 -0.00041 -0.00027 1.88907 A33 1.92582 -0.00002 -0.00018 0.00009 -0.00009 1.92573 A34 1.93226 0.00002 -0.00001 0.00007 0.00006 1.93232 A35 1.93133 0.00001 0.00027 -0.00020 0.00007 1.93141 A36 1.89361 0.00000 -0.00004 0.00005 0.00001 1.89362 A37 1.89072 0.00000 -0.00003 0.00003 -0.00000 1.89072 A38 1.88890 -0.00001 -0.00001 -0.00004 -0.00005 1.88885 A39 1.98747 -0.00004 -0.00002 -0.00007 -0.00008 1.98739 A40 2.14176 -0.00001 -0.00005 -0.00034 -0.00039 2.14136 A41 2.15396 0.00006 0.00007 0.00041 0.00048 2.15443 A42 1.93205 0.00003 -0.00001 0.00006 0.00004 1.93210 A43 2.10180 -0.00001 0.00003 0.00001 0.00004 2.10184 A44 2.24919 -0.00002 -0.00002 -0.00005 -0.00007 2.24912 A45 1.99146 -0.00004 -0.00005 -0.00003 -0.00008 1.99138 A46 2.08825 0.00006 -0.00005 0.00017 0.00012 2.08838 A47 2.20345 -0.00002 0.00010 -0.00015 -0.00005 2.20340 A48 2.11601 -0.00005 0.00004 -0.00012 -0.00009 2.11592 A49 2.09657 0.00007 -0.00004 0.00016 0.00012 2.09669 A50 2.07061 -0.00002 0.00000 -0.00003 -0.00003 2.07058 A51 2.11123 0.00002 -0.00004 0.00006 0.00002 2.11125 A52 2.09709 -0.00002 0.00011 -0.00011 -0.00000 2.09709 A53 2.07481 0.00001 -0.00007 0.00005 -0.00002 2.07479 A54 2.09239 0.00000 0.00003 -0.00002 0.00001 2.09240 A55 2.10025 0.00001 -0.00007 0.00006 -0.00000 2.10025 A56 2.09054 -0.00001 0.00003 -0.00004 -0.00001 2.09053 A57 2.09638 0.00001 0.00004 -0.00003 0.00001 2.09638 A58 2.09795 0.00000 -0.00004 0.00005 0.00002 2.09797 A59 2.08885 -0.00001 -0.00000 -0.00002 -0.00002 2.08883 A60 2.09266 0.00001 -0.00002 0.00004 0.00002 2.09267 A61 2.09031 -0.00001 0.00008 -0.00005 0.00003 2.09034 A62 2.10022 -0.00000 -0.00006 0.00001 -0.00005 2.10017 A63 2.11063 -0.00000 0.00003 -0.00002 0.00001 2.11063 A64 2.08023 0.00002 0.00014 -0.00001 0.00013 2.08035 A65 2.09232 -0.00001 -0.00016 0.00003 -0.00014 2.09218 A66 2.10575 0.00012 -0.00003 -0.00002 -0.00005 2.10570 A67 2.13532 -0.00013 0.00002 0.00001 0.00004 2.13536 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09226 -0.00002 -0.00002 -0.00002 -0.00004 2.09222 A70 2.08953 0.00004 -0.00005 0.00014 0.00009 2.08962 A71 2.10139 -0.00002 0.00007 -0.00012 -0.00005 2.10134 A72 2.06933 -0.00001 -0.00005 -0.00001 -0.00007 2.06926 A73 2.07480 0.00000 -0.00003 0.00000 -0.00003 2.07477 A74 2.13905 0.00001 0.00008 0.00001 0.00009 2.13915 A75 2.06202 0.00000 -0.00012 0.00006 -0.00005 2.06197 A76 2.10081 0.00000 0.00015 -0.00005 0.00010 2.10091 A77 2.12035 -0.00000 -0.00003 -0.00002 -0.00005 2.12030 A78 2.07982 -0.00001 0.00009 -0.00006 0.00003 2.07985 A79 2.12020 0.00001 -0.00006 0.00001 -0.00005 2.12015 A80 2.08316 0.00000 -0.00003 0.00005 0.00002 2.08318 A81 2.07708 -0.00005 -0.00011 0.00017 0.00007 2.07715 A82 2.05452 0.00004 0.00012 -0.00015 -0.00003 2.05449 A83 2.15130 0.00001 -0.00003 0.00000 -0.00003 2.15127 A84 3.14170 -0.00005 -0.00007 0.00015 0.00007 3.14177 A85 3.13641 0.00037 -0.00335 0.00850 0.00515 3.14156 D1 0.00091 -0.00005 0.00106 -0.00237 -0.00131 -0.00040 D2 -3.13934 -0.00008 0.00003 -0.00343 -0.00339 3.14045 D3 0.00372 0.00005 -0.00101 0.00238 0.00137 0.00509 D4 -3.12148 0.00002 -0.00112 0.00150 0.00038 -3.12110 D5 1.23126 0.00011 0.00111 -0.00190 -0.00078 1.23047 D6 -0.86465 -0.00006 0.00166 -0.00288 -0.00121 -0.86586 D7 -2.95890 -0.00008 0.00128 -0.00296 -0.00168 -2.96058 D8 0.01098 -0.00003 -0.00149 0.00098 -0.00052 0.01046 D9 3.04096 -0.00002 0.00024 -0.00168 -0.00144 3.03952 D10 -0.01316 0.00001 0.00113 -0.00101 0.00011 -0.01305 D11 -3.13670 0.00000 0.00254 -0.00209 0.00045 -3.13625 D12 -3.03359 -0.00001 -0.00074 0.00190 0.00116 -3.03243 D13 0.12606 -0.00002 0.00067 0.00083 0.00150 0.12756 D14 -1.33948 -0.00005 -0.00479 0.00265 -0.00214 -1.34162 D15 2.80709 0.00001 -0.00489 0.00253 -0.00237 2.80472 D16 0.76970 -0.00006 -0.00486 0.00211 -0.00275 0.76695 D17 1.66816 -0.00004 -0.00271 -0.00057 -0.00328 1.66488 D18 -0.46846 0.00002 -0.00282 -0.00069 -0.00351 -0.47197 D19 -2.50585 -0.00005 -0.00279 -0.00111 -0.00390 -2.50975 D20 -0.00579 0.00003 0.00146 -0.00068 0.00078 -0.00500 D21 3.12586 0.00002 0.00007 0.00017 0.00024 3.12610 D22 -0.00168 -0.00003 -0.00083 0.00010 -0.00073 -0.00240 D23 -3.13311 -0.00002 0.00059 -0.00076 -0.00017 -3.13328 D24 0.00878 0.00001 -0.00021 0.00055 0.00034 0.00912 D25 3.13131 0.00002 -0.00170 0.00168 -0.00002 3.13129 D26 -0.00530 0.00004 -0.00080 0.00165 0.00086 -0.00444 D27 3.13495 0.00007 0.00024 0.00272 0.00296 3.13791 D28 0.00833 -0.00000 -0.00001 0.00024 0.00023 0.00856 D29 -3.13983 -0.00001 0.00031 -0.00089 -0.00059 -3.14042 D30 1.22835 -0.00003 -0.00165 -0.00172 -0.00337 1.22497 D31 -2.94401 0.00003 -0.00180 -0.00121 -0.00301 -2.94702 D32 -0.82499 -0.00001 -0.00163 -0.00117 -0.00280 -0.82779 D33 -2.95070 -0.00005 -0.00165 -0.00122 -0.00286 -2.95357 D34 -0.83988 0.00001 -0.00180 -0.00070 -0.00250 -0.84238 D35 1.27915 -0.00003 -0.00163 -0.00066 -0.00229 1.27686 D36 -0.87099 0.00001 -0.00158 -0.00095 -0.00252 -0.87352 D37 1.23983 0.00006 -0.00173 -0.00043 -0.00216 1.23768 D38 -2.92433 0.00003 -0.00156 -0.00039 -0.00195 -2.92628 D39 -0.99151 -0.00001 -0.00085 -0.00025 -0.00110 -0.99262 D40 1.14808 -0.00006 -0.00130 0.00018 -0.00112 1.14696 D41 -3.07798 -0.00001 -0.00087 -0.00009 -0.00096 -3.07894 D42 -3.09717 -0.00005 -0.00065 -0.00053 -0.00118 -3.09834 D43 -0.95757 -0.00010 -0.00110 -0.00010 -0.00120 -0.95877 D44 1.09955 -0.00005 -0.00067 -0.00037 -0.00104 1.09852 D45 1.06522 0.00009 -0.00073 -0.00010 -0.00083 1.06439 D46 -3.07837 0.00004 -0.00118 0.00033 -0.00085 -3.07922 D47 -1.02125 0.00009 -0.00075 0.00006 -0.00069 -1.02194 D48 0.02284 0.00003 -0.00024 -0.00131 -0.00155 0.02129 D49 -3.09587 0.00005 -0.00034 -0.00038 -0.00072 -3.09660 D50 2.10816 -0.00007 -0.00016 -0.00205 -0.00221 2.10595 D51 -1.01055 -0.00005 -0.00026 -0.00112 -0.00138 -1.01193 D52 -2.07102 0.00000 -0.00050 -0.00148 -0.00198 -2.07300 D53 1.09345 0.00002 -0.00060 -0.00055 -0.00115 1.09230 D54 1.02591 0.00004 -0.00074 0.00000 -0.00074 1.02517 D55 3.12247 0.00004 -0.00092 0.00017 -0.00075 3.12172 D56 -1.06644 0.00005 -0.00076 0.00004 -0.00072 -1.06716 D57 -1.11257 -0.00007 -0.00088 -0.00067 -0.00155 -1.11412 D58 0.98399 -0.00007 -0.00106 -0.00050 -0.00156 0.98243 D59 3.07826 -0.00006 -0.00090 -0.00063 -0.00153 3.07673 D60 3.09675 0.00000 -0.00062 -0.00012 -0.00074 3.09601 D61 -1.08987 0.00000 -0.00080 0.00005 -0.00075 -1.09062 D62 1.00440 0.00001 -0.00064 -0.00008 -0.00072 1.00368 D63 2.25846 0.00005 0.00524 0.00174 0.00699 2.26545 D64 -0.88166 0.00002 0.00412 0.00058 0.00470 -0.87696 D65 -1.87615 0.00005 0.00522 0.00218 0.00740 -1.86876 D66 1.26690 0.00002 0.00410 0.00102 0.00511 1.27201 D67 0.20751 0.00001 0.00483 0.00180 0.00663 0.21415 D68 -2.93262 -0.00002 0.00371 0.00064 0.00435 -2.92827 D69 -0.00754 -0.00003 0.00081 -0.00202 -0.00121 -0.00875 D70 3.14114 -0.00003 0.00047 -0.00079 -0.00033 3.14081 D71 3.11589 -0.00001 0.00093 -0.00104 -0.00012 3.11578 D72 -0.01862 0.00000 0.00058 0.00018 0.00077 -0.01785 D73 3.00976 0.00001 -0.00099 0.00071 -0.00027 3.00949 D74 -0.13146 -0.00000 -0.00066 -0.00008 -0.00075 -0.13221 D75 -0.13927 -0.00000 -0.00063 -0.00057 -0.00120 -0.14047 D76 3.00269 -0.00001 -0.00031 -0.00137 -0.00167 3.00102 D77 3.13781 -0.00001 0.00004 -0.00054 -0.00050 3.13731 D78 -0.01488 -0.00001 -0.00010 -0.00037 -0.00048 -0.01535 D79 -0.00415 0.00000 -0.00028 0.00025 -0.00003 -0.00418 D80 3.12635 0.00000 -0.00042 0.00041 -0.00001 3.12634 D81 -3.13931 0.00001 -0.00013 0.00073 0.00059 -3.13872 D82 -0.00344 0.00000 0.00013 0.00025 0.00038 -0.00306 D83 0.00264 -0.00000 0.00018 -0.00005 0.00013 0.00277 D84 3.13851 -0.00001 0.00044 -0.00053 -0.00008 3.13843 D85 0.00276 0.00000 0.00013 -0.00014 -0.00001 0.00275 D86 3.13920 -0.00000 -0.00001 -0.00002 -0.00002 3.13918 D87 -3.12788 0.00000 0.00026 -0.00030 -0.00003 -3.12792 D88 0.00856 -0.00000 0.00013 -0.00018 -0.00005 0.00851 D89 3.14024 -0.00002 0.00014 -0.00027 -0.00013 3.14012 D90 0.00019 -0.00001 0.00013 -0.00017 -0.00004 0.00015 D91 0.00377 -0.00001 0.00028 -0.00039 -0.00012 0.00366 D92 -3.13628 -0.00001 0.00026 -0.00029 -0.00003 -3.13631 D93 3.14146 0.00002 -0.00024 0.00047 0.00022 -3.14150 D94 0.00185 0.00001 -0.00020 0.00037 0.00017 0.00202 D95 -0.00167 0.00001 -0.00023 0.00037 0.00014 -0.00153 D96 -3.14128 0.00000 -0.00019 0.00028 0.00009 -3.14120 D97 0.00023 -0.00001 0.00007 -0.00026 -0.00018 0.00004 D98 -3.13560 -0.00000 -0.00019 0.00022 0.00003 -3.13557 D99 3.13983 0.00000 0.00003 -0.00016 -0.00013 3.13970 D100 0.00400 0.00001 -0.00023 0.00032 0.00008 0.00408 D101 -3.12540 0.00001 -0.00005 0.00068 0.00063 -3.12477 D102 0.01262 0.00001 0.00011 0.00057 0.00068 0.01331 D103 -0.00549 -0.00001 0.00004 -0.00020 -0.00016 -0.00566 D104 3.13252 -0.00001 0.00021 -0.00031 -0.00010 3.13242 D105 0.00946 -0.00002 0.00061 -0.00142 -0.00081 0.00865 D106 3.12453 0.00000 -0.00016 -0.00035 -0.00051 3.12402 D107 -3.11004 -0.00000 0.00051 -0.00052 -0.00001 -3.11005 D108 0.00502 0.00002 -0.00026 0.00055 0.00029 0.00532 D109 -3.14100 0.00000 0.00009 -0.00003 0.00006 -3.14094 D110 0.00135 -0.00000 0.00016 -0.00017 -0.00001 0.00134 D111 0.00419 -0.00000 -0.00008 0.00008 -0.00000 0.00419 D112 -3.13664 -0.00001 -0.00000 -0.00006 -0.00007 -3.13671 D113 -3.13724 0.00001 -0.00009 0.00008 -0.00001 -3.13725 D114 -0.00036 0.00000 -0.00009 0.00004 -0.00005 -0.00040 D115 0.00359 0.00001 -0.00016 0.00022 0.00006 0.00365 D116 3.14047 0.00000 -0.00017 0.00018 0.00002 3.14049 D117 -0.00411 -0.00000 -0.00005 0.00011 0.00007 -0.00405 D118 3.13230 -0.00000 -0.00004 0.00004 -0.00000 3.13229 D119 -3.14094 0.00000 -0.00004 0.00015 0.00011 -3.14083 D120 -0.00453 0.00000 -0.00004 0.00007 0.00003 -0.00449 D121 3.11520 0.00001 -0.00050 0.00055 0.00005 3.11525 D122 -0.00018 -0.00001 0.00026 -0.00051 -0.00025 -0.00043 D123 -0.02132 0.00001 -0.00050 0.00062 0.00012 -0.02120 D124 -3.13671 -0.00001 0.00026 -0.00044 -0.00018 -3.13689 Item Value Threshold Converged? Maximum Force 0.000369 0.000002 NO RMS Force 0.000050 0.000001 NO Maximum Displacement 0.028264 0.000006 NO RMS Displacement 0.005553 0.000004 NO Predicted change in Energy=-2.811866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.882097 8.137873 6.741498 2 9 0 -1.798042 10.943074 2.993573 3 9 0 2.393886 9.335730 -0.057293 4 8 0 1.185965 8.324767 4.469440 5 7 0 1.082785 11.293210 4.953228 6 7 0 2.374503 11.062204 5.306099 7 7 0 2.197276 12.987523 4.103673 8 7 0 -0.464297 7.302781 6.528190 9 7 0 3.543529 3.946761 12.088840 10 6 0 2.990236 12.109709 4.773242 11 6 0 1.003406 12.432568 4.234453 12 6 0 0.040845 10.326590 5.218656 13 6 0 0.056999 9.133869 4.226518 14 6 0 -1.256380 8.303861 4.409042 15 6 0 -1.266238 7.078549 3.496723 16 6 0 -1.411285 7.886205 5.841536 17 6 0 -2.149482 7.408247 8.106533 18 6 0 -0.859294 7.027116 7.820300 19 6 0 2.792397 4.472310 11.363131 20 6 0 0.074210 6.374082 8.739221 21 6 0 -0.232691 6.219257 10.100743 22 6 0 0.651616 5.596624 10.963419 23 6 0 1.877845 5.112319 10.479180 24 6 0 2.197429 5.264128 9.121343 25 6 0 1.303320 5.887694 8.267209 26 6 0 0.172980 9.633113 2.796310 27 6 0 1.246309 9.246104 1.992496 28 6 0 1.346946 9.727285 0.695897 29 6 0 0.414250 10.594129 0.147049 30 6 0 -0.657179 10.992463 0.939545 31 6 0 -0.755449 10.509746 2.234035 32 1 0 4.057392 12.246037 4.883569 33 1 0 0.065359 12.812702 3.852420 34 1 0 1.023937 7.876886 5.319036 35 1 0 -2.098538 8.952621 4.148432 36 1 0 -2.703663 7.288224 9.026243 37 1 0 -1.170110 6.598809 10.494972 38 1 0 0.405076 5.484507 12.013763 39 1 0 3.144004 4.890256 8.745746 40 1 0 1.548379 5.999790 7.216673 41 1 0 1.997496 8.573879 2.387158 42 1 0 0.528379 10.949165 -0.870485 43 1 0 -1.412886 11.675066 0.568119 44 1 0 -0.914520 10.853501 5.174650 45 1 0 0.178744 9.948907 6.234624 46 1 0 -0.405913 6.439751 3.709621 47 1 0 -2.176963 6.493970 3.644769 48 1 0 -1.219829 7.379045 2.446815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805337 0.000000 3 F 8.688752 5.428038 0.000000 4 O 4.663293 4.235329 4.792956 0.000000 5 N 5.373486 3.501715 5.536789 3.009378 0.000000 6 N 6.184167 4.772012 5.634452 3.099385 1.358829 7 N 7.501817 4.623274 5.539664 4.785168 2.198757 8 N 2.566834 5.246344 7.461279 2.829536 4.560427 9 N 9.351372 12.657198 13.337587 9.098369 10.532926 10 C 7.357567 5.239834 5.602201 4.203984 2.082651 11 C 6.310849 3.406829 5.472012 4.118566 1.349473 12 C 3.956402 2.951703 5.861249 2.424855 1.445837 13 C 3.994423 2.869591 4.883935 1.410043 2.498620 14 C 2.847957 3.043418 5.859807 2.443180 3.834584 15 C 3.776471 3.933259 5.578745 2.917624 5.040107 16 C 1.742572 4.195822 7.167749 2.969965 4.314761 17 C 1.712425 6.225823 9.539677 5.019329 5.956830 18 C 2.547415 6.285958 8.830026 4.134640 5.494664 19 C 8.185091 11.532234 12.419249 8.058848 9.514952 20 C 3.980151 7.575849 9.567179 4.824127 6.288782 21 C 4.688813 8.676211 10.945182 6.177162 7.346590 22 C 6.063802 9.904736 11.767434 7.063998 8.292128 23 C 6.766187 10.175665 11.363132 6.849489 8.328966 24 C 6.302671 9.260874 10.043102 5.659574 7.413868 25 C 4.990873 7.936406 9.076101 4.513995 6.344345 26 C 5.209006 2.374834 3.628210 2.353141 2.869837 27 C 6.389439 3.626284 2.350872 2.643436 3.603238 28 C 7.547206 4.080246 1.347848 4.028969 4.543872 29 C 7.770833 3.621974 2.354630 4.942530 4.902552 30 C 6.838245 2.350114 3.612125 4.793113 4.384926 31 C 5.519568 1.360762 4.067776 3.679708 3.374453 32 H 8.275592 6.289348 5.970699 4.877803 3.124263 33 H 6.236048 2.775859 5.726886 4.666694 2.134430 34 H 4.165166 4.772091 5.736715 0.973994 3.436356 35 H 2.828740 2.320754 6.165774 3.359346 4.030741 36 H 2.444136 7.111342 10.615456 6.080139 6.853215 37 H 4.403202 8.691255 11.469224 6.696048 7.604200 38 H 6.755933 10.770956 12.825664 8.098992 9.167958 39 H 7.132876 9.702985 9.890319 5.823794 7.722023 40 H 4.942297 7.312261 8.046985 3.617202 5.775834 41 H 6.554449 4.515189 2.590923 2.248674 3.849178 42 H 8.802102 4.510346 2.597031 5.986208 5.860151 43 H 7.265048 2.562613 4.511668 5.761843 5.059978 44 H 3.701487 2.354937 6.373570 3.362120 2.057085 45 H 3.592424 3.924342 6.698586 2.601577 2.065531 46 H 4.267011 4.767669 5.514999 2.581605 5.226743 47 H 3.576222 4.512446 6.532497 3.916782 5.947330 48 H 4.667254 3.651791 4.812287 3.282262 5.186986 6 7 8 9 10 6 N 0.000000 7 N 2.276860 0.000000 8 N 4.866781 6.728934 0.000000 9 N 9.899583 12.137162 7.631931 0.000000 10 C 1.326774 1.359289 6.174156 10.975328 0.000000 11 C 2.215002 1.323029 5.807763 11.838605 2.083753 12 C 2.448415 3.601937 3.333688 10.008519 3.475171 13 C 3.202311 4.409822 2.987027 10.043809 4.214073 14 C 4.647201 5.827322 2.473934 10.050013 5.714093 15 C 5.691954 6.876066 3.143753 10.332784 6.712647 16 C 4.970499 6.485780 1.307159 8.893718 6.192950 17 C 6.454477 8.126840 2.311306 7.762154 7.722129 18 C 5.749834 7.660444 1.378971 6.862498 7.066555 19 C 8.960412 11.205479 6.480299 1.169211 10.089383 20 C 6.249493 8.350648 2.457871 5.398890 7.558413 21 C 7.296589 9.363708 3.740428 4.834936 8.571286 22 C 8.052713 10.201499 4.881341 3.514510 9.284811 23 C 7.899910 10.137454 5.088622 2.593074 9.097176 24 C 6.942992 9.210204 4.238553 3.514752 8.148405 25 C 6.057323 8.278996 2.855018 4.836386 7.332596 26 C 3.631534 4.130259 4.445616 11.403785 4.240132 27 C 3.943476 4.399958 5.222566 11.631699 4.355923 28 C 4.908344 4.792197 6.570727 12.962970 5.000109 29 C 5.538725 4.956046 7.233518 14.020922 5.507663 30 C 5.316272 4.705304 6.699546 13.841772 5.408244 31 C 4.420338 4.284100 5.367417 12.596474 4.799751 32 H 2.100502 2.148970 6.898278 11.002635 1.081471 33 H 3.241847 2.153778 6.148131 12.591315 3.145952 34 H 3.459833 5.382606 2.001622 8.223410 4.699044 35 H 5.079235 5.893764 3.325051 10.951787 6.021064 36 H 7.339631 8.985150 3.354883 7.718308 8.588086 37 H 7.707826 9.643841 4.090123 5.638454 8.967535 38 H 8.943271 11.048835 5.844094 3.495738 10.148964 39 H 7.107478 9.381411 4.874183 3.496582 8.241658 40 H 5.473647 7.677256 2.494525 5.650979 6.736499 41 H 3.854103 4.739893 4.982395 10.859239 4.379614 42 H 6.447568 5.628709 8.307943 15.035588 6.265721 43 H 6.096587 5.220724 7.452460 14.731591 6.104053 44 H 3.298258 3.922285 3.826537 10.741661 4.121444 45 H 2.631150 4.224762 2.738917 9.034345 3.835256 46 H 5.625525 7.057280 2.948315 9.592935 6.694292 47 H 6.659176 7.842882 3.449857 10.512594 7.714267 48 H 5.887307 6.773243 4.151418 11.288879 6.746562 11 12 13 14 15 11 C 0.000000 12 C 2.516013 0.000000 13 C 3.431788 1.551510 0.000000 14 C 4.709919 2.535685 1.564350 0.000000 15 C 5.861829 3.901703 2.551057 1.527681 0.000000 16 C 5.392854 2.907257 2.514122 1.500157 2.484249 17 C 7.083609 4.653396 4.785483 3.907838 4.705227 18 C 6.748842 4.297131 4.265358 3.663938 4.342990 19 C 10.834402 8.921783 8.952306 8.912504 9.227425 20 C 7.606681 5.293185 5.289727 4.923918 5.456818 21 C 8.634034 6.385905 6.563948 6.147274 6.739412 22 C 9.598588 7.466453 7.632268 7.343667 7.850211 23 C 9.661642 7.631272 7.654027 7.540284 7.906075 24 C 8.757507 6.746136 6.596640 6.585936 6.850216 25 C 7.693403 5.530942 5.330868 5.222584 5.547819 26 C 3.254967 2.523119 1.519273 2.531972 3.014585 27 C 3.903707 3.609529 2.533359 3.604298 3.643334 28 C 4.467432 4.745567 3.805441 4.752986 4.657161 29 C 4.520379 5.092367 4.347649 5.118682 5.138448 30 C 3.960790 4.386503 3.842995 4.430014 4.714746 31 C 3.285192 3.094445 2.554035 3.138075 3.691666 32 H 3.127775 4.464214 5.110817 6.633408 7.547669 33 H 1.081842 2.836892 3.697815 4.731434 5.897473 34 H 4.683053 2.641514 1.925765 2.492035 3.033656 35 H 4.662562 2.758646 2.164552 1.094549 2.151649 36 H 7.947824 5.591218 5.836525 4.944158 5.717145 37 H 8.828988 6.572844 6.872106 6.320854 7.015332 38 H 10.447546 8.351761 8.606984 8.278947 8.824637 39 H 9.045463 7.184963 6.925408 7.058546 7.196603 40 H 7.111348 4.998593 4.581233 4.588922 4.787882 41 H 4.392061 3.862364 2.731733 3.840394 3.757540 42 H 5.337277 6.140271 5.431108 6.168987 6.105311 43 H 4.455814 5.055612 4.690642 5.112945 5.452174 44 H 2.656288 1.091922 2.190876 2.683968 4.146010 45 H 3.293832 1.092635 2.170622 2.845787 4.221732 46 H 6.178632 4.193364 2.782039 2.165038 1.092496 47 H 6.762353 4.699444 3.506862 2.169629 1.092278 48 H 5.803147 4.237974 2.806606 2.169552 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429730 0.000000 18 C 2.226710 1.375418 0.000000 19 C 7.733927 6.606612 5.693288 0.000000 20 C 3.590236 2.532705 1.463659 4.229678 0.000000 21 C 4.723203 3.010757 2.499137 3.714378 1.404244 22 C 5.977577 4.392030 3.769397 2.450876 2.425880 23 C 6.326181 5.207696 4.269429 1.423863 2.805816 24 C 5.536718 4.952042 3.760904 2.450832 2.426124 25 C 4.152953 3.776207 2.484937 3.715561 1.403596 26 C 3.851621 6.208247 5.753024 10.338552 6.778586 27 C 4.871061 7.231221 6.581852 10.629595 7.425673 28 C 6.121683 8.515895 7.931931 11.978897 8.806752 29 C 6.564496 8.948516 8.557118 12.997413 9.578614 30 C 5.852096 8.151030 7.944156 12.769617 9.093916 31 C 4.508564 6.785931 6.583757 11.505574 7.753031 32 H 7.059198 8.503940 7.748247 10.198813 8.075373 33 H 5.514294 7.225727 7.076162 11.550310 8.083114 34 H 2.490662 4.249747 3.244224 7.158888 3.854616 35 H 2.115694 4.249029 4.327344 9.800322 5.696055 36 H 3.488579 1.080458 2.219048 6.602809 2.938472 37 H 4.834255 2.705365 2.726522 4.580082 2.163676 38 H 6.867583 5.049058 4.643641 2.673418 3.409316 39 H 6.177443 5.896597 4.631308 2.673763 3.409607 40 H 3.769506 4.055832 2.686383 4.590631 2.152073 41 H 4.901572 7.160124 6.330305 9.900648 6.991912 42 H 7.628581 10.014784 9.635240 14.026289 10.652892 43 H 6.493412 8.693446 8.631572 13.641715 9.852858 44 H 3.081616 4.689439 4.652283 9.631102 5.809384 45 H 2.633904 3.921687 3.482636 7.945180 4.366155 46 H 2.765513 4.828131 4.177108 8.525035 5.052891 47 H 2.711155 4.554557 4.410845 9.399721 5.570960 48 H 3.437731 5.735635 5.397053 10.200380 6.502220 21 22 23 24 25 21 C 0.000000 22 C 1.383431 0.000000 23 C 2.413067 1.404520 0.000000 24 C 2.788725 2.427620 1.403176 0.000000 25 C 2.414770 2.789084 2.413318 1.384851 0.000000 26 C 8.073025 9.122719 9.075827 7.949369 6.725814 27 C 8.780257 9.703083 9.461016 8.220780 7.117176 28 C 10.161330 11.089087 10.830161 9.572420 8.489353 29 C 10.891926 11.917435 11.787505 10.588984 9.427511 30 C 10.338821 11.458886 11.489433 10.387705 9.143133 31 C 8.975894 10.115372 10.200435 9.147186 7.874076 32 H 9.052392 9.632164 9.324764 8.376470 7.711191 33 H 9.088668 10.147994 10.319639 9.449246 8.305339 34 H 5.214554 6.098957 5.916002 4.760370 3.567445 35 H 6.810482 8.078992 8.404636 7.535924 6.158793 36 H 2.898783 4.227536 5.275965 5.303463 4.312022 37 H 1.085463 2.131314 3.391155 3.874087 3.403890 38 H 2.146217 1.084699 2.159286 3.409866 3.873766 39 H 3.873542 3.410136 2.158069 1.084830 2.147556 40 H 3.396798 3.873607 3.397073 2.142483 1.084548 41 H 8.367638 9.177565 8.802132 7.506242 6.501728 42 H 11.971596 12.988694 12.833734 11.616454 10.474563 43 H 11.046703 12.217688 12.334006 11.282382 10.007369 44 H 6.797610 7.974797 8.300392 7.516761 6.256354 45 H 5.387619 6.444182 6.655508 5.861347 4.678624 46 H 6.397270 7.378809 7.266674 6.119331 4.898760 47 H 6.747982 7.897387 8.065953 7.116226 5.817807 48 H 7.803984 8.900105 8.902388 7.791011 6.516701 26 27 28 29 30 26 C 0.000000 27 C 1.395682 0.000000 28 C 2.408069 1.386662 0.000000 29 C 2.828488 2.432112 1.386569 0.000000 30 C 2.446338 2.789577 2.382552 1.390928 0.000000 31 C 1.395212 2.379531 2.719958 2.393914 1.385055 32 H 5.125688 5.025942 5.588132 6.199670 6.273272 33 H 3.352124 4.192206 4.596292 4.332848 3.510010 34 H 3.189453 3.604175 4.990163 5.874060 5.631422 35 H 2.729670 3.990262 4.938771 5.001971 4.066377 36 H 7.251596 8.301155 9.578680 9.974491 9.127112 37 H 8.383334 9.227099 10.589844 11.205011 10.529647 38 H 10.110699 10.736995 12.123628 12.920031 12.413873 39 H 8.168076 8.257181 9.561712 10.673486 10.612384 40 H 5.884927 6.158070 7.513675 8.507278 8.318269 41 H 2.149010 1.082556 2.148005 3.406783 3.872006 42 H 3.911993 3.407712 2.148626 1.083722 2.164171 43 H 3.413119 3.872987 3.380362 2.164290 1.083973 44 H 2.885914 4.168814 5.142160 5.206695 4.245191 45 H 3.452790 4.430494 5.664919 6.126201 5.461285 46 H 3.371471 3.681572 4.791964 5.533845 5.335133 47 H 4.012024 4.692871 5.618550 5.979944 5.464835 48 H 2.672618 3.126364 3.894647 4.277371 3.955405 31 32 33 34 35 31 C 0.000000 32 H 5.761786 0.000000 33 H 2.931980 4.161815 0.000000 34 H 4.428927 5.336756 5.237567 0.000000 35 H 2.809527 7.020149 4.435122 3.503907 0.000000 36 H 7.765812 9.351659 8.059516 5.290076 5.189358 37 H 9.149342 9.523960 9.179452 5.765209 6.832348 38 H 11.056352 10.483194 10.973849 7.136233 8.953174 39 H 9.443875 8.358122 9.807540 5.015674 8.069842 40 H 7.104506 7.124193 7.741661 2.720212 5.606542 41 H 3.368937 4.894893 4.883418 3.166943 4.474710 42 H 3.388119 6.873496 5.098333 6.927817 6.006364 43 H 2.136697 6.990927 3.777044 6.552518 4.549777 44 H 2.964910 5.171440 2.558696 3.555094 2.463405 45 H 4.146320 4.705961 3.726805 2.417834 3.245119 46 H 4.343315 7.417021 6.391948 2.588445 3.061380 47 H 4.487464 8.572519 6.708018 3.867995 2.510935 48 H 3.172099 7.581190 5.757784 3.678585 2.478663 36 37 38 39 40 36 H 0.000000 37 H 2.232542 0.000000 38 H 4.673642 2.455525 0.000000 39 H 6.326463 4.958883 4.305205 0.000000 40 H 4.797339 4.300726 4.958298 2.472883 0.000000 41 H 8.235973 8.925877 10.234819 7.437419 5.491070 42 H 11.036024 12.287558 13.995768 11.662923 9.536186 43 H 9.615111 11.152118 13.138903 11.561682 9.229362 44 H 5.544998 6.817151 8.794367 8.048890 5.813281 45 H 4.814628 5.585081 7.306198 6.378750 4.293698 46 H 5.853719 6.830101 8.398152 6.353377 4.038841 47 H 5.465210 6.924596 8.816234 7.543510 5.184677 48 H 6.745286 8.086042 9.887167 8.056900 5.684792 41 42 43 44 45 41 H 0.000000 42 H 4.290982 0.000000 43 H 4.955499 2.522900 0.000000 44 H 4.631050 6.215687 4.705685 0.000000 45 H 4.472310 7.183686 6.133693 1.771175 0.000000 46 H 3.475599 6.495005 6.188017 4.678266 4.362527 47 H 4.830498 6.896025 6.073990 4.789552 4.918668 48 H 3.432545 5.177497 4.692821 4.427882 4.786198 46 47 48 46 H 0.000000 47 H 1.773066 0.000000 48 H 1.771838 1.770468 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): 0.2419763 0.0696318 0.0646416 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 3124.8515318510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.002794 -0.001354 0.000800 Rot= 1.000000 0.000025 0.000020 -0.000077 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3087 1487. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28773998 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021174 -0.000040604 -0.000044610 2 9 0.000013909 -0.000002406 0.000033016 3 9 -0.000047574 0.000021121 0.000034291 4 8 0.000001242 0.000003921 0.000014632 5 7 0.000085866 -0.000189023 -0.000079792 6 7 0.000011189 0.000052321 -0.000021365 7 7 -0.000015407 0.000033132 -0.000045715 8 7 -0.000005567 0.000000506 0.000053102 9 7 -0.000011839 -0.000015414 0.000023511 10 6 -0.000091049 -0.000022994 0.000067073 11 6 0.000063156 0.000048440 0.000003758 12 6 -0.000015881 0.000110897 0.000064792 13 6 -0.000060550 -0.000132920 0.000043770 14 6 0.000085138 0.000171123 0.000002896 15 6 -0.000036069 -0.000070090 -0.000045139 16 6 -0.000075181 0.000028128 0.000003223 17 6 0.000054984 0.000012580 0.000014179 18 6 -0.000025592 -0.000043567 0.000001589 19 6 0.000025171 0.000031515 -0.000054586 20 6 0.000012464 0.000003257 -0.000005028 21 6 0.000003160 0.000000941 -0.000006406 22 6 0.000011098 -0.000007887 0.000005970 23 6 -0.000007017 -0.000018040 0.000038437 24 6 0.000009258 -0.000010490 0.000003679 25 6 -0.000006782 0.000004140 -0.000005230 26 6 -0.000070694 0.000062386 -0.000025949 27 6 0.000022104 0.000027876 0.000000824 28 6 0.000088572 -0.000040765 -0.000035023 29 6 -0.000050541 0.000015840 0.000018088 30 6 0.000013666 0.000001599 -0.000039861 31 6 0.000039276 0.000005757 0.000045198 32 1 -0.000007069 -0.000006825 -0.000011497 33 1 -0.000022006 -0.000051651 -0.000008981 34 1 0.000000359 0.000006878 0.000026026 35 1 0.000013149 -0.000001272 -0.000005292 36 1 0.000007505 0.000000879 0.000000842 37 1 -0.000000164 0.000005579 -0.000014219 38 1 0.000010033 -0.000003113 -0.000004011 39 1 -0.000002439 0.000003280 0.000002907 40 1 0.000003034 -0.000008736 0.000010000 41 1 -0.000008672 0.000004897 -0.000029143 42 1 0.000000457 -0.000000877 -0.000006983 43 1 -0.000006437 -0.000003952 0.000006337 44 1 -0.000017480 0.000011796 -0.000018816 45 1 0.000022173 -0.000003585 -0.000021483 46 1 0.000015245 0.000011419 0.000000779 47 1 0.000004396 -0.000006969 0.000002617 48 1 -0.000011417 0.000000970 0.000007597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189023 RMS 0.000040152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181523 RMS 0.000034915 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 DE= -3.28D-06 DEPred=-2.81D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 2.2788D-01 6.3390D-02 Trust test= 1.17D+00 RLast= 2.11D-02 DXMaxT set to 1.35D-01 ITU= 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00169 0.00240 0.00373 0.00633 0.00803 Eigenvalues --- 0.01035 0.01153 0.01238 0.01455 0.01613 Eigenvalues --- 0.01747 0.01807 0.01878 0.02044 0.02047 Eigenvalues --- 0.02113 0.02127 0.02132 0.02166 0.02174 Eigenvalues --- 0.02178 0.02203 0.02207 0.02214 0.02221 Eigenvalues --- 0.02230 0.02239 0.02250 0.02258 0.02259 Eigenvalues --- 0.02321 0.02415 0.02482 0.02505 0.03394 Eigenvalues --- 0.03728 0.04458 0.04655 0.05071 0.05452 Eigenvalues --- 0.05512 0.05587 0.05633 0.05871 0.06286 Eigenvalues --- 0.07015 0.07520 0.08432 0.09597 0.12522 Eigenvalues --- 0.14670 0.15748 0.15962 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16011 0.16031 0.16073 0.16251 0.16897 Eigenvalues --- 0.18930 0.19409 0.20190 0.22032 0.22331 Eigenvalues --- 0.22413 0.22765 0.23424 0.23553 0.23693 Eigenvalues --- 0.24193 0.24510 0.24905 0.24994 0.24998 Eigenvalues --- 0.25055 0.25132 0.25496 0.26062 0.26431 Eigenvalues --- 0.29229 0.29678 0.29952 0.30249 0.30819 Eigenvalues --- 0.32050 0.33063 0.33819 0.34448 0.34504 Eigenvalues --- 0.34520 0.34575 0.34792 0.34966 0.35239 Eigenvalues --- 0.35393 0.35429 0.35442 0.35485 0.35532 Eigenvalues --- 0.35722 0.35794 0.35949 0.36212 0.36671 Eigenvalues --- 0.39843 0.41348 0.41429 0.42272 0.42679 Eigenvalues --- 0.43300 0.43811 0.44127 0.45201 0.45444 Eigenvalues --- 0.46602 0.46696 0.46769 0.46955 0.47265 Eigenvalues --- 0.47639 0.48002 0.48695 0.50269 0.51364 Eigenvalues --- 0.52804 0.53224 0.53593 0.56048 0.58444 Eigenvalues --- 0.63394 0.66526 1.22216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 RFO step: Lambda=-3.98415591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95110 -0.56506 -0.12864 -0.25740 Iteration 1 RMS(Cart)= 0.00849944 RMS(Int)= 0.00001842 Iteration 2 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29298 -0.00002 0.00004 0.00023 0.00027 3.29325 R2 3.23601 0.00003 0.00000 -0.00001 -0.00001 3.23601 R3 2.57147 0.00001 -0.00023 0.00011 -0.00012 2.57135 R4 2.54706 -0.00006 0.00038 -0.00029 0.00009 2.54715 R5 2.66460 0.00000 0.00036 -0.00011 0.00025 2.66484 R6 1.84058 0.00002 0.00018 -0.00011 0.00007 1.84066 R7 2.56782 -0.00006 0.00033 -0.00023 0.00010 2.56792 R8 2.55013 0.00001 -0.00016 0.00008 -0.00008 2.55005 R9 2.73224 -0.00006 -0.00003 0.00006 0.00003 2.73226 R10 2.50724 -0.00003 0.00002 -0.00010 -0.00008 2.50716 R11 2.56868 0.00002 -0.00009 0.00009 -0.00000 2.56868 R12 2.50016 -0.00005 0.00016 -0.00008 0.00008 2.50024 R13 2.47017 0.00005 -0.00023 0.00018 -0.00006 2.47012 R14 2.60588 -0.00001 0.00006 -0.00000 0.00005 2.60593 R15 2.20949 0.00001 -0.00006 0.00010 0.00004 2.20953 R16 2.04368 -0.00001 0.00005 -0.00007 -0.00002 2.04366 R17 2.04438 0.00000 0.00000 -0.00006 -0.00006 2.04433 R18 2.93193 -0.00006 -0.00040 0.00053 0.00013 2.93206 R19 2.06343 0.00002 0.00022 -0.00019 0.00003 2.06346 R20 2.06478 -0.00002 -0.00004 -0.00014 -0.00018 2.06461 R21 2.95619 -0.00005 -0.00105 0.00033 -0.00073 2.95547 R22 2.87101 0.00003 -0.00007 0.00028 0.00021 2.87122 R23 2.88690 0.00008 0.00030 0.00013 0.00043 2.88733 R24 2.83489 0.00004 0.00022 0.00005 0.00027 2.83515 R25 2.06840 -0.00001 0.00008 -0.00014 -0.00006 2.06833 R26 2.06452 0.00001 0.00010 -0.00004 0.00006 2.06458 R27 2.06411 -0.00000 0.00004 -0.00004 -0.00000 2.06411 R28 2.06557 -0.00001 0.00002 -0.00002 -0.00000 2.06556 R29 2.59916 -0.00003 -0.00000 -0.00008 -0.00008 2.59908 R30 2.04177 -0.00000 0.00001 -0.00001 -0.00001 2.04176 R31 2.76592 0.00002 -0.00010 0.00012 0.00002 2.76594 R32 2.69071 -0.00002 0.00009 -0.00021 -0.00012 2.69059 R33 2.65364 -0.00001 -0.00000 0.00005 0.00005 2.65368 R34 2.65241 0.00000 -0.00008 0.00012 0.00005 2.65246 R35 2.61431 0.00001 -0.00001 0.00004 0.00002 2.61433 R36 2.05123 -0.00000 0.00003 -0.00007 -0.00003 2.05119 R37 2.65416 -0.00001 -0.00005 0.00004 -0.00001 2.65415 R38 2.04978 -0.00000 0.00003 -0.00006 -0.00002 2.04976 R39 2.65162 0.00000 -0.00004 0.00009 0.00005 2.65167 R40 2.61699 0.00002 0.00001 0.00003 0.00004 2.61703 R41 2.05003 -0.00001 0.00002 -0.00005 -0.00003 2.05000 R42 2.04950 -0.00001 0.00001 -0.00005 -0.00004 2.04946 R43 2.63746 0.00003 -0.00004 0.00014 0.00010 2.63756 R44 2.63657 -0.00006 0.00012 -0.00021 -0.00009 2.63648 R45 2.62041 0.00000 -0.00002 0.00001 -0.00001 2.62040 R46 2.04573 -0.00002 -0.00008 0.00002 -0.00005 2.04568 R47 2.62024 0.00003 -0.00022 0.00025 0.00003 2.62027 R48 2.62847 -0.00002 0.00014 -0.00017 -0.00003 2.62844 R49 2.04794 0.00001 -0.00005 0.00006 0.00001 2.04795 R50 2.61737 0.00002 -0.00008 0.00011 0.00003 2.61741 R51 2.04841 -0.00000 0.00003 -0.00004 -0.00001 2.04840 A1 1.55984 -0.00000 0.00001 -0.00007 -0.00006 1.55979 A2 1.85558 -0.00001 -0.00041 -0.00018 -0.00059 1.85498 A3 1.91534 0.00000 -0.00007 -0.00004 -0.00011 1.91523 A4 2.12202 0.00013 -0.00014 0.00003 -0.00012 2.12190 A5 2.23935 -0.00014 0.00006 -0.00002 0.00004 2.23938 A6 1.77486 -0.00003 0.00003 -0.00009 -0.00006 1.77480 A7 1.77914 -0.00006 0.00008 -0.00033 -0.00025 1.77889 A8 1.95403 0.00002 0.00021 -0.00009 0.00013 1.95416 A9 2.02302 0.00006 -0.00005 0.00026 0.00021 2.02322 A10 2.11355 -0.00003 -0.00004 -0.00004 -0.00008 2.11346 A11 2.14657 -0.00003 0.00008 -0.00019 -0.00011 2.14646 A12 1.93234 0.00003 0.00002 0.00019 0.00021 1.93255 A13 2.13621 -0.00007 0.00059 -0.00084 -0.00025 2.13596 A14 2.21447 0.00003 -0.00065 0.00068 0.00004 2.21451 A15 1.97040 -0.00018 0.00022 -0.00100 -0.00078 1.96962 A16 1.87603 0.00004 0.00004 0.00047 0.00050 1.87653 A17 1.88688 0.00007 -0.00024 0.00007 -0.00017 1.88671 A18 1.93296 0.00002 0.00009 0.00005 0.00014 1.93311 A19 1.90451 0.00007 -0.00048 0.00057 0.00009 1.90460 A20 1.89093 -0.00001 0.00038 -0.00014 0.00024 1.89117 A21 1.91696 -0.00001 -0.00021 0.00008 -0.00013 1.91682 A22 1.92587 -0.00003 0.00035 -0.00003 0.00031 1.92618 A23 1.86462 0.00008 -0.00041 0.00084 0.00043 1.86505 A24 1.90131 0.00012 -0.00041 0.00078 0.00037 1.90168 A25 1.92853 -0.00015 0.00003 -0.00100 -0.00097 1.92756 A26 1.92653 -0.00001 0.00067 -0.00068 -0.00002 1.92652 A27 1.94046 -0.00004 0.00050 -0.00037 0.00013 1.94059 A28 1.92391 0.00010 0.00137 -0.00026 0.00111 1.92502 A29 1.87938 -0.00001 -0.00004 0.00017 0.00013 1.87951 A30 1.92441 -0.00006 -0.00138 0.00075 -0.00064 1.92377 A31 1.90525 0.00002 -0.00027 -0.00015 -0.00043 1.90482 A32 1.88907 -0.00001 -0.00018 -0.00014 -0.00032 1.88875 A33 1.92573 -0.00002 -0.00028 0.00013 -0.00015 1.92558 A34 1.93232 0.00001 0.00008 0.00002 0.00010 1.93242 A35 1.93141 -0.00000 0.00035 -0.00034 0.00001 1.93142 A36 1.89362 0.00001 -0.00005 0.00013 0.00007 1.89369 A37 1.89072 0.00001 -0.00006 0.00011 0.00005 1.89077 A38 1.88885 -0.00000 -0.00004 -0.00005 -0.00009 1.88876 A39 1.98739 -0.00002 -0.00009 -0.00000 -0.00010 1.98729 A40 2.14136 -0.00000 -0.00047 -0.00027 -0.00075 2.14061 A41 2.15443 0.00002 0.00057 0.00027 0.00084 2.15527 A42 1.93210 0.00002 0.00005 0.00008 0.00013 1.93222 A43 2.10184 -0.00001 0.00008 -0.00001 0.00007 2.10191 A44 2.24912 -0.00002 -0.00010 -0.00009 -0.00019 2.24894 A45 1.99138 -0.00002 -0.00018 0.00008 -0.00010 1.99128 A46 2.08838 0.00005 0.00010 0.00019 0.00029 2.08866 A47 2.20340 -0.00002 0.00007 -0.00026 -0.00019 2.20321 A48 2.11592 -0.00004 -0.00002 -0.00027 -0.00029 2.11563 A49 2.09669 0.00006 0.00009 0.00024 0.00032 2.09701 A50 2.07058 -0.00001 -0.00007 0.00003 -0.00003 2.07055 A51 2.11125 0.00001 -0.00001 0.00006 0.00006 2.11131 A52 2.09709 -0.00002 0.00011 -0.00021 -0.00010 2.09699 A53 2.07479 0.00001 -0.00010 0.00015 0.00005 2.07484 A54 2.09240 -0.00000 0.00010 -0.00016 -0.00006 2.09233 A55 2.10025 0.00001 -0.00005 0.00006 0.00001 2.10026 A56 2.09053 -0.00001 -0.00004 0.00010 0.00005 2.09058 A57 2.09638 0.00000 0.00010 -0.00018 -0.00008 2.09631 A58 2.09797 0.00000 0.00002 -0.00001 0.00001 2.09798 A59 2.08883 -0.00001 -0.00012 0.00018 0.00007 2.08890 A60 2.09267 0.00001 0.00005 -0.00009 -0.00004 2.09263 A61 2.09034 -0.00001 0.00006 0.00005 0.00010 2.09044 A62 2.10017 -0.00000 -0.00011 0.00004 -0.00006 2.10011 A63 2.11063 -0.00000 0.00004 -0.00003 0.00001 2.11065 A64 2.08035 0.00001 0.00026 -0.00006 0.00021 2.08056 A65 2.09218 -0.00001 -0.00031 0.00009 -0.00022 2.09196 A66 2.10570 0.00010 -0.00026 0.00063 0.00037 2.10606 A67 2.13536 -0.00011 0.00022 -0.00055 -0.00033 2.13503 A68 2.04190 0.00000 0.00002 -0.00009 -0.00006 2.04184 A69 2.09222 -0.00000 -0.00011 0.00009 -0.00001 2.09220 A70 2.08962 0.00002 0.00002 0.00018 0.00020 2.08982 A71 2.10134 -0.00002 0.00009 -0.00027 -0.00019 2.10115 A72 2.06926 0.00001 -0.00015 0.00008 -0.00007 2.06919 A73 2.07477 0.00001 -0.00009 0.00013 0.00004 2.07481 A74 2.13915 -0.00001 0.00024 -0.00021 0.00003 2.13918 A75 2.06197 0.00001 -0.00020 0.00017 -0.00002 2.06194 A76 2.10091 -0.00001 0.00028 -0.00021 0.00007 2.10098 A77 2.12030 0.00000 -0.00008 0.00004 -0.00005 2.12025 A78 2.07985 -0.00001 0.00012 -0.00014 -0.00003 2.07982 A79 2.12015 0.00001 -0.00013 0.00012 -0.00001 2.12014 A80 2.08318 -0.00000 0.00001 0.00002 0.00004 2.08321 A81 2.07715 -0.00005 0.00001 -0.00024 -0.00022 2.07692 A82 2.05449 0.00003 0.00006 0.00007 0.00013 2.05462 A83 2.15127 0.00002 -0.00008 0.00017 0.00009 2.15136 A84 3.14177 -0.00006 -0.00030 0.00010 -0.00020 3.14157 A85 3.14156 0.00002 0.00153 -0.00227 -0.00074 3.14082 D1 -0.00040 0.00002 -0.00034 0.00026 -0.00009 -0.00048 D2 3.14045 -0.00001 -0.00416 0.00036 -0.00380 3.13665 D3 0.00509 -0.00002 0.00052 -0.00041 0.00011 0.00520 D4 -3.12110 -0.00001 -0.00076 0.00044 -0.00032 -3.12141 D5 1.23047 0.00008 -0.00017 -0.00345 -0.00362 1.22685 D6 -0.86586 -0.00005 0.00025 -0.00445 -0.00419 -0.87006 D7 -2.96058 -0.00006 -0.00050 -0.00411 -0.00461 -2.96519 D8 0.01046 0.00001 -0.00060 0.00120 0.00060 0.01106 D9 3.03952 0.00001 -0.00198 0.00093 -0.00104 3.03848 D10 -0.01305 -0.00000 0.00017 -0.00038 -0.00021 -0.01326 D11 -3.13625 -0.00002 0.00239 -0.00233 0.00006 -3.13619 D12 -3.03243 -0.00002 0.00168 -0.00009 0.00159 -3.03084 D13 0.12756 -0.00004 0.00390 -0.00204 0.00186 0.12942 D14 -1.34162 -0.00006 -0.00145 -0.00186 -0.00331 -1.34492 D15 2.80472 0.00000 -0.00173 -0.00161 -0.00334 2.80138 D16 0.76695 -0.00004 -0.00208 -0.00173 -0.00380 0.76314 D17 1.66488 -0.00005 -0.00312 -0.00218 -0.00530 1.65958 D18 -0.47197 0.00002 -0.00340 -0.00194 -0.00534 -0.47731 D19 -2.50975 -0.00003 -0.00374 -0.00205 -0.00579 -2.51554 D20 -0.00500 -0.00002 0.00088 -0.00172 -0.00084 -0.00584 D21 3.12610 0.00001 -0.00014 0.00046 0.00032 3.12642 D22 -0.00240 0.00002 -0.00079 0.00152 0.00073 -0.00167 D23 -3.13328 -0.00001 0.00025 -0.00071 -0.00046 -3.13374 D24 0.00912 -0.00001 0.00034 -0.00062 -0.00028 0.00884 D25 3.13129 0.00000 -0.00199 0.00142 -0.00057 3.13073 D26 -0.00444 -0.00001 0.00007 -0.00003 0.00004 -0.00440 D27 3.13791 0.00002 0.00392 -0.00014 0.00378 -3.14149 D28 0.00856 -0.00001 0.00035 -0.00030 0.00005 0.00861 D29 -3.14042 0.00001 -0.00041 0.00047 0.00006 -3.14037 D30 1.22497 0.00003 -0.00054 0.00101 0.00047 1.22544 D31 -2.94702 0.00006 -0.00050 0.00151 0.00101 -2.94601 D32 -0.82779 0.00003 0.00008 0.00053 0.00061 -0.82717 D33 -2.95357 -0.00003 -0.00027 0.00096 0.00068 -2.95288 D34 -0.84238 0.00000 -0.00023 0.00145 0.00122 -0.84115 D35 1.27686 -0.00003 0.00035 0.00048 0.00083 1.27769 D36 -0.87352 0.00001 -0.00005 0.00117 0.00112 -0.87239 D37 1.23768 0.00004 -0.00001 0.00167 0.00166 1.23934 D38 -2.92628 0.00001 0.00057 0.00070 0.00127 -2.92501 D39 -0.99262 -0.00000 -0.00153 0.00018 -0.00135 -0.99396 D40 1.14696 -0.00003 -0.00199 0.00070 -0.00130 1.14566 D41 -3.07894 0.00000 -0.00147 0.00048 -0.00099 -3.07993 D42 -3.09834 -0.00005 -0.00122 -0.00039 -0.00162 -3.09996 D43 -0.95877 -0.00008 -0.00169 0.00012 -0.00156 -0.96033 D44 1.09852 -0.00004 -0.00116 -0.00009 -0.00125 1.09726 D45 1.06439 0.00007 -0.00142 0.00078 -0.00064 1.06375 D46 -3.07922 0.00004 -0.00188 0.00129 -0.00059 -3.07981 D47 -1.02194 0.00007 -0.00136 0.00108 -0.00028 -1.02221 D48 0.02129 0.00002 -0.00096 -0.00035 -0.00131 0.01998 D49 -3.09660 0.00004 -0.00037 0.00034 -0.00003 -3.09662 D50 2.10595 -0.00003 -0.00145 -0.00030 -0.00175 2.10420 D51 -1.01193 -0.00001 -0.00086 0.00039 -0.00047 -1.01240 D52 -2.07300 0.00001 -0.00151 -0.00043 -0.00193 -2.07493 D53 1.09230 0.00003 -0.00092 0.00026 -0.00065 1.09165 D54 1.02517 0.00002 -0.00117 -0.00061 -0.00178 1.02340 D55 3.12172 0.00002 -0.00137 -0.00035 -0.00172 3.12001 D56 -1.06716 0.00002 -0.00114 -0.00062 -0.00175 -1.06892 D57 -1.11412 -0.00004 -0.00230 -0.00054 -0.00284 -1.11696 D58 0.98243 -0.00004 -0.00250 -0.00028 -0.00278 0.97965 D59 3.07673 -0.00003 -0.00227 -0.00055 -0.00282 3.07391 D60 3.09601 -0.00001 -0.00108 -0.00072 -0.00181 3.09421 D61 -1.09062 -0.00000 -0.00128 -0.00046 -0.00175 -1.09236 D62 1.00368 -0.00000 -0.00105 -0.00073 -0.00178 1.00189 D63 2.26545 0.00005 0.01342 -0.00011 0.01331 2.27876 D64 -0.87696 0.00002 0.00923 0.00001 0.00924 -0.86772 D65 -1.86876 0.00003 0.01405 -0.00024 0.01380 -1.85496 D66 1.27201 -0.00000 0.00986 -0.00013 0.00973 1.28175 D67 0.21415 0.00001 0.01279 -0.00008 0.01272 0.22686 D68 -2.92827 -0.00002 0.00861 0.00004 0.00865 -2.91962 D69 -0.00875 0.00002 -0.00060 0.00049 -0.00011 -0.00886 D70 3.14081 0.00001 0.00022 -0.00034 -0.00012 3.14069 D71 3.11578 0.00001 0.00082 -0.00046 0.00036 3.11614 D72 -0.01785 -0.00001 0.00163 -0.00128 0.00035 -0.01750 D73 3.00949 -0.00001 -0.00120 -0.00067 -0.00187 3.00762 D74 -0.13221 -0.00001 -0.00151 -0.00066 -0.00218 -0.13438 D75 -0.14047 0.00000 -0.00205 0.00020 -0.00186 -0.14233 D76 3.00102 0.00000 -0.00237 0.00020 -0.00217 2.99885 D77 3.13731 0.00000 -0.00064 0.00039 -0.00025 3.13706 D78 -0.01535 0.00000 -0.00076 0.00044 -0.00032 -0.01568 D79 -0.00418 0.00000 -0.00033 0.00038 0.00005 -0.00413 D80 3.12634 0.00000 -0.00045 0.00043 -0.00002 3.12632 D81 -3.13872 -0.00000 0.00067 -0.00036 0.00031 -3.13840 D82 -0.00306 -0.00000 0.00065 -0.00049 0.00016 -0.00291 D83 0.00277 -0.00000 0.00036 -0.00035 0.00001 0.00279 D84 3.13843 -0.00000 0.00035 -0.00049 -0.00014 3.13828 D85 0.00275 0.00000 0.00007 -0.00016 -0.00009 0.00266 D86 3.13918 -0.00000 -0.00002 -0.00006 -0.00009 3.13909 D87 -3.12792 0.00000 0.00019 -0.00021 -0.00002 -3.12793 D88 0.00851 0.00000 0.00010 -0.00011 -0.00001 0.00850 D89 3.14012 -0.00000 0.00008 -0.00006 0.00002 3.14014 D90 0.00015 -0.00000 0.00015 -0.00010 0.00005 0.00020 D91 0.00366 -0.00000 0.00018 -0.00016 0.00002 0.00368 D92 -3.13631 -0.00000 0.00025 -0.00020 0.00005 -3.13626 D93 -3.14150 0.00000 -0.00004 0.00009 0.00005 -3.14145 D94 0.00202 0.00000 -0.00001 0.00006 0.00005 0.00207 D95 -0.00153 0.00000 -0.00012 0.00013 0.00001 -0.00152 D96 -3.14120 -0.00000 -0.00008 0.00010 0.00001 -3.14118 D97 0.00004 0.00000 -0.00015 0.00010 -0.00005 -0.00001 D98 -3.13557 0.00000 -0.00013 0.00024 0.00011 -3.13546 D99 3.13970 0.00000 -0.00018 0.00013 -0.00005 3.13965 D100 0.00408 0.00000 -0.00016 0.00027 0.00011 0.00419 D101 -3.12477 0.00001 0.00035 0.00056 0.00091 -3.12386 D102 0.01331 0.00001 0.00051 0.00053 0.00104 0.01434 D103 -0.00566 -0.00001 -0.00020 -0.00010 -0.00030 -0.00596 D104 3.13242 -0.00001 -0.00005 -0.00013 -0.00018 3.13224 D105 0.00865 -0.00000 0.00002 -0.00057 -0.00055 0.00810 D106 3.12402 -0.00000 -0.00042 -0.00029 -0.00071 3.12331 D107 -3.11005 0.00002 0.00059 0.00009 0.00068 -3.10937 D108 0.00532 0.00002 0.00015 0.00037 0.00052 0.00583 D109 -3.14094 0.00000 0.00017 -0.00022 -0.00005 -3.14099 D110 0.00134 0.00000 0.00015 -0.00023 -0.00008 0.00126 D111 0.00419 -0.00000 0.00002 -0.00019 -0.00017 0.00402 D112 -3.13671 -0.00001 -0.00000 -0.00020 -0.00021 -3.13692 D113 -3.13725 0.00001 -0.00005 0.00029 0.00024 -3.13701 D114 -0.00040 0.00000 -0.00015 0.00018 0.00002 -0.00038 D115 0.00365 0.00001 -0.00003 0.00031 0.00027 0.00392 D116 3.14049 0.00000 -0.00013 0.00019 0.00006 3.14055 D117 -0.00405 -0.00000 -0.00002 -0.00005 -0.00007 -0.00412 D118 3.13229 -0.00001 -0.00013 -0.00014 -0.00027 3.13202 D119 -3.14083 0.00000 0.00008 0.00007 0.00015 -3.14069 D120 -0.00449 -0.00000 -0.00003 -0.00003 -0.00006 -0.00455 D121 3.11525 -0.00001 -0.00047 -0.00002 -0.00050 3.11475 D122 -0.00043 -0.00001 -0.00004 -0.00030 -0.00033 -0.00077 D123 -0.02120 -0.00001 -0.00037 0.00007 -0.00030 -0.02150 D124 -3.13689 -0.00001 0.00007 -0.00020 -0.00013 -3.13702 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.045436 0.000006 NO RMS Displacement 0.008498 0.000004 NO Predicted change in Energy=-1.945426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888732 8.121393 6.736924 2 9 0 -1.796825 10.945831 2.999256 3 9 0 2.389995 9.340441 -0.059484 4 8 0 1.184907 8.321296 4.467579 5 7 0 1.088574 11.289483 4.951293 6 7 0 2.379985 11.057064 5.304561 7 7 0 2.206507 12.978137 4.094616 8 7 0 -0.463483 7.306467 6.530030 9 7 0 3.546191 3.960443 12.096263 10 6 0 2.997587 12.101454 4.767876 11 6 0 1.011532 12.426085 4.227993 12 6 0 0.045073 10.325248 5.219329 13 6 0 0.057084 9.132821 4.226670 14 6 0 -1.257594 8.305787 4.410046 15 6 0 -1.272271 7.082013 3.495348 16 6 0 -1.412274 7.885018 5.841801 17 6 0 -2.155698 7.392097 8.101907 18 6 0 -0.861377 7.022480 7.819476 19 6 0 2.794195 4.482364 11.368796 20 6 0 0.073431 6.373345 8.739850 21 6 0 -0.237402 6.212954 10.099859 22 6 0 0.647765 5.593836 10.964202 23 6 0 1.878824 5.118704 10.483152 24 6 0 2.202405 5.276076 9.126868 25 6 0 1.307397 5.896123 8.271083 26 6 0 0.171987 9.633786 2.796857 27 6 0 1.244240 9.247509 1.991161 28 6 0 1.344037 9.731345 0.695490 29 6 0 0.411536 10.600107 0.149310 30 6 0 -0.658634 10.997894 0.943751 31 6 0 -0.755926 10.512688 2.237402 32 1 0 4.065091 12.235811 4.877154 33 1 0 0.074105 12.806632 3.844942 34 1 0 1.024302 7.876292 5.319000 35 1 0 -2.098740 8.956802 4.151942 36 1 0 -2.712366 7.264180 9.019044 37 1 0 -1.178683 6.585454 10.491554 38 1 0 0.398143 5.477460 12.013339 39 1 0 3.152689 4.909295 8.753702 40 1 0 1.555702 6.012325 7.221779 41 1 0 1.995235 8.573723 2.383439 42 1 0 0.524926 10.957180 -0.867601 43 1 0 -1.413979 11.682096 0.574554 44 1 0 -0.909473 10.853869 5.177712 45 1 0 0.184990 9.947119 6.234755 46 1 0 -0.412058 6.441695 3.704266 47 1 0 -2.183308 6.498399 3.645266 48 1 0 -1.228966 7.384388 2.445849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810393 0.000000 3 F 8.691502 5.427949 0.000000 4 O 4.667379 4.234960 4.794288 0.000000 5 N 5.389271 3.500582 5.531758 3.008886 0.000000 6 N 6.199130 4.772060 5.632041 3.100513 1.358882 7 N 7.518724 4.621336 5.524767 4.782147 2.198913 8 N 2.566855 5.243010 7.463316 2.828564 4.556941 9 N 9.351164 12.653024 13.343289 9.098875 10.526410 10 C 7.373384 5.239263 5.594262 4.203044 2.082611 11 C 6.327493 3.404088 5.459288 4.115428 1.349430 12 C 3.970804 2.950667 5.859554 2.424906 1.445852 13 C 4.000274 2.868890 4.884332 1.410175 2.498048 14 C 2.847627 3.041534 5.861067 2.443227 3.834044 15 C 3.768431 3.930695 5.581175 2.918694 5.039462 16 C 1.742713 4.194821 7.169426 2.970551 4.317132 17 C 1.712422 6.228552 9.542938 5.023085 5.970032 18 C 2.547489 6.285083 8.833027 4.136353 5.498736 19 C 8.184891 11.528360 12.424567 8.059405 9.509488 20 C 3.980175 7.573633 9.570705 4.825162 6.289046 21 C 4.688392 8.674705 10.949733 6.179859 7.350993 22 C 6.063434 9.902537 11.772598 7.066376 8.293960 23 C 6.766089 10.172242 11.368005 6.850200 8.324931 24 C 6.302963 9.256760 10.047056 5.658414 7.405209 25 C 4.991290 7.932712 9.079300 4.512551 6.336973 26 C 5.213393 2.374584 3.628263 2.353709 2.867588 27 C 6.393110 3.626104 2.350859 2.644624 3.599482 28 C 7.550312 4.080114 1.347895 4.030163 4.539264 29 C 7.773831 3.621957 2.354709 4.943534 4.898231 30 C 6.841670 2.350168 3.612169 4.793765 4.381569 31 C 5.523844 1.360700 4.067760 3.680043 3.372061 32 H 8.291130 6.289087 5.963180 4.877154 3.124209 33 H 6.252474 2.770947 5.711600 4.662595 2.134221 34 H 4.169223 4.770958 5.739071 0.974033 3.433542 35 H 2.829157 2.318637 6.167011 3.359439 4.029806 36 H 2.444175 7.115519 10.619068 6.084575 6.869993 37 H 4.402343 8.690772 11.473875 6.699849 7.613333 38 H 6.755331 10.769154 12.831335 8.102154 9.172176 39 H 7.133284 9.697996 9.893888 5.821063 7.708806 40 H 4.943303 7.308121 8.049173 3.613095 5.763828 41 H 6.558245 4.515070 2.590669 2.250331 3.845941 42 H 8.804746 4.510348 2.597187 5.987287 5.855566 43 H 7.268308 2.562779 4.511714 5.762362 5.056952 44 H 3.716858 2.354044 6.372219 3.362237 2.057478 45 H 3.610155 3.923452 6.696832 2.601162 2.065353 46 H 4.260553 4.764647 5.515437 2.581830 5.225708 47 H 3.562314 4.510693 6.535861 3.917145 5.946882 48 H 4.659541 3.648644 4.816608 3.285113 5.186329 6 7 8 9 10 6 N 0.000000 7 N 2.276967 0.000000 8 N 4.863545 6.725171 0.000000 9 N 9.891880 12.130124 7.632582 0.000000 10 C 1.326730 1.359286 6.170583 10.967328 0.000000 11 C 2.214922 1.323070 5.803924 11.832213 2.083572 12 C 2.448395 3.602026 3.330106 10.003039 3.475063 13 C 3.203192 4.407257 2.985302 10.042801 4.213342 14 C 4.647760 5.824975 2.474589 10.051682 5.713291 15 C 5.693265 6.872066 3.148621 10.341059 6.711617 16 C 4.973101 6.487533 1.307129 8.894209 6.195040 17 C 6.467577 8.141931 2.311216 7.761615 7.736288 18 C 5.754050 7.665268 1.378999 6.862480 7.071057 19 C 8.953949 11.199876 6.480870 1.169234 10.082859 20 C 6.249690 8.351735 2.458108 5.398858 7.559001 21 C 7.301439 9.370343 3.740396 4.834771 8.577274 22 C 8.054749 10.205331 4.881583 3.514315 9.287907 23 C 7.895131 10.133679 5.089192 2.593031 9.092569 24 C 6.932633 9.200289 4.239459 3.514819 8.137501 25 C 6.048638 8.270804 2.855932 4.836430 7.323615 26 C 3.631743 4.124092 4.444865 11.403992 4.237726 27 C 3.942465 4.389541 5.223533 11.634652 4.350790 28 C 4.906553 4.779076 6.571836 12.966511 4.993593 29 C 5.537167 4.943924 7.233763 14.022871 5.502078 30 C 5.315390 4.696631 6.698600 13.841416 5.404602 31 C 4.420153 4.278281 5.365822 12.595129 4.797535 32 H 2.100404 2.148895 6.894810 10.993930 1.081461 33 H 3.241691 2.153808 6.144145 12.585498 3.145764 34 H 3.457658 5.378247 2.001199 8.223448 4.695699 35 H 5.079234 5.891483 3.324602 10.951762 6.020030 36 H 7.356316 9.005253 3.354765 7.717091 8.606696 37 H 7.717792 9.656433 4.089625 5.638281 8.979308 38 H 8.948038 11.056062 5.844171 3.495486 10.155351 39 H 7.091454 9.365284 4.875228 3.496838 8.224234 40 H 5.459356 7.663239 2.496082 5.650917 6.721471 41 H 3.853307 4.729866 4.984521 10.864012 4.374373 42 H 6.445681 5.615655 8.308406 15.038090 6.259554 43 H 6.095720 5.213298 7.450991 14.730139 6.100961 44 H 3.298168 3.923638 3.822530 10.734925 4.121839 45 H 2.629686 4.225375 2.735096 9.027471 3.834527 46 H 5.626552 7.052257 2.955574 9.604684 6.692520 47 H 6.660206 7.839604 3.454365 10.520824 7.713375 48 H 5.889424 6.768377 4.156028 11.298496 6.745834 11 12 13 14 15 11 C 0.000000 12 C 2.516010 0.000000 13 C 3.428784 1.551579 0.000000 14 C 4.707327 2.535764 1.563966 0.000000 15 C 5.857613 3.902061 2.551045 1.527911 0.000000 16 C 5.394488 2.909648 2.514890 1.500299 2.484001 17 C 7.097857 4.664335 4.789988 3.907846 4.700742 18 C 6.753183 4.300080 4.266774 3.664435 4.344014 19 C 10.829204 8.917001 8.951452 8.914021 9.235015 20 C 7.607400 5.292675 5.289969 4.924750 5.460579 21 C 8.639539 6.388296 6.565569 6.147741 6.741349 22 C 9.601482 7.466797 7.633325 7.344524 7.853979 23 C 9.658003 7.627488 7.653459 7.541700 7.912862 24 C 8.748702 6.739220 6.594606 6.587804 6.859213 25 C 7.685995 5.524836 5.328863 5.224296 5.555958 26 C 3.248064 2.522419 1.519386 2.531731 3.014186 27 C 3.893702 3.608405 2.533770 3.605137 3.644829 28 C 4.455419 4.743959 3.805747 4.753801 4.658673 29 C 4.508863 5.090672 4.347808 5.118962 5.138888 30 C 3.951636 4.384999 3.842955 4.429604 4.713950 31 C 3.278330 3.093319 2.553861 3.137270 3.690336 32 H 3.127592 4.464065 5.110362 6.632816 7.547082 33 H 1.081811 2.836732 3.693629 4.727618 5.891198 34 H 4.678790 2.639358 1.925503 2.493534 3.038228 35 H 4.659989 2.758241 2.164288 1.094515 2.151512 36 H 7.966607 5.604590 5.841962 4.944105 5.711241 37 H 8.839807 6.578753 6.874952 6.320642 7.014430 38 H 10.453289 8.353699 8.608729 8.279552 8.827290 39 H 9.031540 7.175069 6.922064 7.060744 7.207722 40 H 7.098957 4.989300 4.577557 4.591345 4.798744 41 H 4.383006 3.861767 2.732494 3.841851 3.760071 42 H 5.325368 6.138429 5.431276 6.169345 6.105912 43 H 4.447948 5.054088 4.690499 5.112231 5.450861 44 H 2.657835 1.091938 2.191054 2.683882 4.145946 45 H 3.294774 1.092542 2.170679 2.846855 4.223363 46 H 6.173639 4.193610 2.781215 2.165155 1.092529 47 H 6.758997 4.699801 3.506788 2.169905 1.092278 48 H 5.797807 4.238398 2.807537 2.169761 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429759 0.000000 18 C 2.226804 1.375373 0.000000 19 C 7.734346 6.606100 5.693248 0.000000 20 C 3.590426 2.532557 1.463670 4.229625 0.000000 21 C 4.723048 3.010324 2.498965 3.714260 1.404268 22 C 5.977647 4.391570 3.769328 2.450761 2.425951 23 C 6.326607 5.207304 4.269453 1.423797 2.805828 24 C 5.537522 4.951884 3.761112 2.450803 2.426172 25 C 4.153760 3.776187 2.485198 3.715523 1.403622 26 C 3.852241 6.211830 5.754430 10.338823 6.779333 27 C 4.872461 7.234869 6.584347 10.632450 7.428082 28 C 6.122964 8.519110 7.934291 11.982246 8.809218 29 C 6.565246 8.951302 8.558690 12.999259 9.580042 30 C 5.852253 8.153659 7.944848 12.769327 9.094038 31 C 4.508563 6.788952 6.584241 11.504370 7.752666 32 H 7.061265 8.518145 7.752816 10.191787 8.076030 33 H 5.515347 7.239541 7.080146 11.545593 8.083768 34 H 2.492047 4.253400 3.246099 7.159002 3.855544 35 H 2.115557 4.248972 4.327063 9.800224 5.695742 36 H 3.488631 1.080455 2.218906 6.601670 2.938061 37 H 4.833594 2.704745 2.726110 4.579990 2.163619 38 H 6.867447 5.048490 4.643487 2.673334 3.409367 39 H 6.178428 5.896450 4.631528 2.673855 3.409613 40 H 3.770967 4.056216 2.686992 4.590468 2.152209 41 H 4.903641 7.164311 6.333805 9.905261 6.995638 42 H 7.629351 10.017366 9.636856 14.028622 10.654506 43 H 6.493204 8.695704 8.631702 13.640401 9.852273 44 H 3.083488 4.699772 4.654113 9.625111 5.807755 45 H 2.637788 3.936141 3.487081 7.939136 4.365754 46 H 2.766346 4.825224 4.180209 8.536045 5.059395 47 H 2.709608 4.545449 4.409783 9.407064 5.573445 48 H 3.437546 5.731481 5.398329 10.209140 6.506373 21 22 23 24 25 21 C 0.000000 22 C 1.383444 0.000000 23 C 2.413029 1.404516 0.000000 24 C 2.788747 2.427688 1.403202 0.000000 25 C 2.414790 2.789154 2.413329 1.384870 0.000000 26 C 8.074870 9.124312 9.076254 7.948665 6.725060 27 C 8.783779 9.706728 9.463806 8.222450 7.118511 28 C 10.164752 11.092800 10.833318 9.574673 8.491165 29 C 10.894112 11.919750 11.789275 10.590047 9.428321 30 C 10.339604 11.459492 11.489288 10.386922 9.142382 31 C 8.976348 10.115458 10.199479 9.145413 7.872438 32 H 9.058857 9.635667 9.319881 8.364663 7.701641 33 H 9.093823 10.150733 10.316350 9.441276 8.298607 34 H 5.216820 6.100794 5.916330 4.759088 3.565951 35 H 6.809625 8.078348 8.404536 7.536410 6.159289 36 H 2.898048 4.226602 5.275007 5.302750 4.311556 37 H 1.085445 2.131342 3.391132 3.874093 3.403860 38 H 2.146224 1.084686 2.159304 3.409931 3.873823 39 H 3.873549 3.410212 2.158143 1.084814 2.147523 40 H 3.396884 3.873656 3.396987 2.142348 1.084527 41 H 8.372637 9.182858 8.806592 7.509410 6.504384 42 H 11.973888 12.991232 12.835904 11.618016 10.475787 43 H 11.046596 12.217302 12.332922 11.280842 10.005995 44 H 6.798331 7.973481 8.295445 7.509421 6.250016 45 H 5.390866 6.444602 6.650680 5.852600 4.670867 46 H 6.402065 7.385713 7.276794 6.131778 4.910193 47 H 6.747578 7.899369 8.072246 7.125764 5.826315 48 H 7.806364 8.904523 8.910102 7.800981 6.525444 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408103 1.386658 0.000000 29 C 2.828545 2.432146 1.386586 0.000000 30 C 2.446369 2.789596 2.382534 1.390911 0.000000 31 C 1.395164 2.379491 2.719896 2.393896 1.385071 32 H 5.123907 5.021564 5.582365 6.194877 6.270380 33 H 3.342905 4.180081 4.581393 4.317442 3.496476 34 H 3.190052 3.605984 4.992023 5.875402 5.632004 35 H 2.729609 3.991115 4.939604 5.002300 4.066012 36 H 7.256041 8.305387 9.582424 9.977943 9.130651 37 H 8.386000 9.231130 10.593564 11.207508 10.530936 38 H 10.112850 10.741192 12.127818 12.922728 12.414820 39 H 8.166358 8.257980 9.563377 10.674026 10.610964 40 H 5.882991 6.158148 7.514543 8.507449 8.317020 41 H 2.149159 1.082527 2.147864 3.406710 3.871993 42 H 3.912057 3.407772 2.148690 1.083727 2.164132 43 H 3.413135 3.872998 3.380341 2.164263 1.083967 44 H 2.885590 4.168090 5.140883 5.205217 4.243829 45 H 3.452172 4.429396 5.663339 6.124570 5.459904 46 H 3.369561 3.681120 4.791492 5.532487 5.332935 47 H 4.012215 4.694865 5.620968 5.981550 5.465188 48 H 2.673138 3.129650 3.897731 4.278573 3.954618 31 32 33 34 35 31 C 0.000000 32 H 5.760178 0.000000 33 H 2.921526 4.161642 0.000000 34 H 4.429000 5.333576 5.232970 0.000000 35 H 2.808807 7.019305 4.431331 3.504699 0.000000 36 H 7.769886 9.370500 8.078027 5.294118 5.189430 37 H 9.150569 9.536518 9.189667 5.768424 6.830847 38 H 11.056869 10.490326 10.979275 7.138673 8.952196 39 H 9.441264 8.338941 9.794975 5.013012 8.070689 40 H 7.102176 7.108170 7.730509 2.716124 5.607922 41 H 3.368947 4.890175 4.872808 3.169643 4.476045 42 H 3.388096 6.868033 5.082496 6.929306 6.006742 43 H 2.136729 6.988503 3.764892 6.552795 4.549047 44 H 2.964018 5.171690 2.560661 3.553225 2.462808 45 H 4.145362 4.704931 3.728313 2.414824 3.245652 46 H 4.340844 7.415680 6.385027 2.593947 3.061221 47 H 4.487095 8.571927 6.702954 3.871529 2.511497 48 H 3.170722 7.581199 5.749451 3.684315 2.477851 36 37 38 39 40 36 H 0.000000 37 H 2.231846 0.000000 38 H 4.672627 2.455578 0.000000 39 H 6.325722 4.958873 4.305295 0.000000 40 H 4.797260 4.300787 4.958334 2.472617 0.000000 41 H 8.240610 8.931321 10.240729 7.439623 5.492129 42 H 11.039205 12.290023 13.998644 11.664113 9.536884 43 H 9.618378 11.152489 13.138763 11.559574 9.227725 44 H 5.558068 6.821199 8.794398 8.039081 5.804812 45 H 4.831676 5.592918 7.308579 6.366475 4.282017 46 H 5.849339 6.831958 8.403980 6.368083 4.053311 47 H 5.453788 6.920152 8.816510 7.556073 5.196913 48 H 6.739570 8.085430 9.890436 8.069324 5.696177 41 42 43 44 45 41 H 0.000000 42 H 4.290913 0.000000 43 H 4.955481 2.522828 0.000000 44 H 4.630805 6.214015 4.704206 0.000000 45 H 4.471671 7.181869 6.132269 1.771266 0.000000 46 H 3.476375 6.493806 6.185527 4.678220 4.364383 47 H 4.833156 6.897915 6.073866 4.789694 4.920158 48 H 3.437133 5.178797 4.691084 4.427465 4.787762 46 47 48 46 H 0.000000 47 H 1.773140 0.000000 48 H 1.771898 1.770409 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): 0.2420594 0.0696698 0.0645815 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 3124.8583281485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.008574 -0.003461 0.002805 Rot= 1.000000 0.000094 0.000092 -0.000208 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2260 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1275 225. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774129 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001228 -0.000047006 -0.000039046 2 9 -0.000061555 0.000044003 0.000003321 3 9 -0.000086133 0.000036596 0.000051270 4 8 -0.000052495 0.000062889 -0.000064843 5 7 0.000122466 -0.000168749 -0.000045167 6 7 -0.000034132 0.000075464 0.000033115 7 7 -0.000099104 0.000006273 0.000060658 8 7 0.000010771 -0.000038155 0.000017561 9 7 -0.000048024 -0.000020730 -0.000015854 10 6 0.000034416 -0.000077162 -0.000047762 11 6 0.000028910 0.000118990 0.000005233 12 6 0.000015684 0.000091588 0.000048362 13 6 -0.000037440 -0.000073469 0.000037372 14 6 0.000067121 0.000058246 0.000033262 15 6 -0.000000488 -0.000035572 -0.000014955 16 6 -0.000057253 0.000039453 -0.000012561 17 6 0.000027617 0.000030445 0.000039242 18 6 -0.000000280 -0.000011258 -0.000023966 19 6 0.000102094 0.000038929 0.000024909 20 6 0.000014267 -0.000015860 0.000002150 21 6 0.000025526 -0.000003540 -0.000012851 22 6 -0.000001023 -0.000000957 -0.000035215 23 6 -0.000016188 -0.000029510 -0.000001576 24 6 -0.000035583 0.000007884 0.000016747 25 6 -0.000023653 0.000012715 0.000009424 26 6 0.000018555 -0.000023826 -0.000033536 27 6 -0.000040880 0.000014902 0.000041623 28 6 0.000113114 -0.000052973 -0.000061118 29 6 -0.000027864 0.000022881 0.000020354 30 6 0.000003432 0.000000403 -0.000017211 31 6 0.000042414 -0.000046141 -0.000010984 32 1 0.000002641 0.000003400 0.000007028 33 1 -0.000023232 -0.000025348 -0.000022939 34 1 -0.000001164 -0.000001826 -0.000024252 35 1 0.000001460 0.000000777 -0.000007253 36 1 -0.000000712 0.000003889 -0.000001023 37 1 -0.000004075 0.000012491 -0.000000107 38 1 0.000012317 -0.000006832 0.000004450 39 1 0.000004703 -0.000004341 0.000006165 40 1 -0.000004642 0.000005533 -0.000006666 41 1 0.000009043 -0.000017746 0.000024237 42 1 0.000004833 -0.000007512 -0.000002717 43 1 -0.000011082 -0.000001357 0.000006349 44 1 0.000005186 0.000016944 -0.000020901 45 1 0.000003019 -0.000011114 0.000017208 46 1 0.000004956 0.000016560 0.000002354 47 1 -0.000002508 -0.000007021 0.000005471 48 1 -0.000003807 0.000006751 0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168749 RMS 0.000039290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147223 RMS 0.000025339 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 DE= -1.30D-06 DEPred=-1.95D-06 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 2.2788D-01 9.9724D-02 Trust test= 6.71D-01 RLast= 3.32D-02 DXMaxT set to 1.35D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00160 0.00231 0.00378 0.00649 0.00830 Eigenvalues --- 0.01032 0.01139 0.01240 0.01477 0.01621 Eigenvalues --- 0.01711 0.01809 0.01868 0.02045 0.02048 Eigenvalues --- 0.02116 0.02127 0.02133 0.02165 0.02174 Eigenvalues --- 0.02178 0.02201 0.02208 0.02217 0.02221 Eigenvalues --- 0.02230 0.02240 0.02251 0.02258 0.02260 Eigenvalues --- 0.02348 0.02418 0.02508 0.02640 0.03481 Eigenvalues --- 0.04001 0.04470 0.04687 0.05092 0.05301 Eigenvalues --- 0.05485 0.05591 0.05631 0.05870 0.06463 Eigenvalues --- 0.07120 0.07457 0.08434 0.09594 0.12517 Eigenvalues --- 0.14839 0.15820 0.15941 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16033 0.16074 0.16241 0.16971 Eigenvalues --- 0.19105 0.19408 0.20179 0.22038 0.22391 Eigenvalues --- 0.22491 0.22868 0.23370 0.23556 0.23782 Eigenvalues --- 0.24165 0.24547 0.24913 0.24992 0.25004 Eigenvalues --- 0.25113 0.25172 0.25262 0.25861 0.26062 Eigenvalues --- 0.29408 0.29857 0.30110 0.30519 0.31519 Eigenvalues --- 0.32177 0.33376 0.33752 0.34450 0.34521 Eigenvalues --- 0.34571 0.34580 0.34829 0.34975 0.35248 Eigenvalues --- 0.35394 0.35429 0.35446 0.35486 0.35531 Eigenvalues --- 0.35805 0.35888 0.35950 0.36223 0.36664 Eigenvalues --- 0.39622 0.41426 0.41521 0.42277 0.42737 Eigenvalues --- 0.43270 0.44051 0.44684 0.45208 0.45549 Eigenvalues --- 0.46560 0.46698 0.46909 0.46982 0.47223 Eigenvalues --- 0.47672 0.48002 0.48743 0.50391 0.51398 Eigenvalues --- 0.52933 0.53396 0.53571 0.55902 0.58432 Eigenvalues --- 0.63460 0.66264 1.22346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 RFO step: Lambda=-1.65077438D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62290 0.69103 -0.19797 0.05758 -0.17353 Iteration 1 RMS(Cart)= 0.00139293 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29325 -0.00002 -0.00009 -0.00002 -0.00011 3.29314 R2 3.23601 0.00003 0.00001 0.00009 0.00010 3.23610 R3 2.57135 0.00006 -0.00006 0.00014 0.00008 2.57143 R4 2.54715 -0.00010 0.00011 -0.00028 -0.00017 2.54698 R5 2.66484 -0.00009 0.00004 -0.00019 -0.00016 2.66469 R6 1.84066 -0.00002 0.00003 -0.00006 -0.00002 1.84063 R7 2.56792 -0.00004 0.00009 -0.00016 -0.00007 2.56784 R8 2.55005 0.00004 -0.00004 0.00006 0.00003 2.55008 R9 2.73226 -0.00002 -0.00002 -0.00008 -0.00011 2.73216 R10 2.50716 -0.00002 0.00003 -0.00004 -0.00001 2.50715 R11 2.56868 0.00004 -0.00002 0.00010 0.00008 2.56876 R12 2.50024 -0.00007 0.00003 -0.00012 -0.00009 2.50015 R13 2.47012 0.00002 -0.00006 0.00009 0.00003 2.47015 R14 2.60593 -0.00002 -0.00000 -0.00005 -0.00005 2.60588 R15 2.20953 -0.00003 -0.00003 0.00001 -0.00002 2.20951 R16 2.04366 0.00000 0.00002 -0.00002 0.00001 2.04367 R17 2.04433 0.00002 0.00002 0.00001 0.00003 2.04436 R18 2.93206 0.00005 -0.00022 0.00017 -0.00004 2.93202 R19 2.06346 0.00000 0.00007 -0.00001 0.00006 2.06352 R20 2.06461 0.00002 0.00005 -0.00001 0.00004 2.06465 R21 2.95547 -0.00005 -0.00014 -0.00003 -0.00018 2.95529 R22 2.87122 -0.00003 -0.00010 0.00013 0.00003 2.87125 R23 2.88733 0.00002 -0.00005 0.00016 0.00012 2.88745 R24 2.83515 -0.00001 -0.00001 0.00000 -0.00001 2.83514 R25 2.06833 0.00000 0.00006 -0.00008 -0.00002 2.06832 R26 2.06458 -0.00000 0.00002 -0.00001 0.00000 2.06458 R27 2.06411 0.00001 0.00001 -0.00001 0.00000 2.06411 R28 2.06556 -0.00000 0.00001 -0.00002 -0.00001 2.06556 R29 2.59908 0.00000 0.00003 -0.00003 0.00000 2.59908 R30 2.04176 -0.00000 0.00001 -0.00000 0.00000 2.04177 R31 2.76594 0.00000 -0.00004 0.00004 -0.00000 2.76593 R32 2.69059 0.00003 0.00007 -0.00002 0.00005 2.69063 R33 2.65368 -0.00002 -0.00001 -0.00002 -0.00003 2.65365 R34 2.65246 -0.00004 -0.00003 -0.00002 -0.00005 2.65241 R35 2.61433 0.00001 -0.00002 0.00002 -0.00000 2.61433 R36 2.05119 0.00001 0.00002 0.00000 0.00002 2.05122 R37 2.65415 -0.00001 -0.00000 -0.00001 -0.00002 2.65413 R38 2.04976 0.00000 0.00002 -0.00001 0.00001 2.04977 R39 2.65167 -0.00002 -0.00003 0.00000 -0.00003 2.65164 R40 2.61703 0.00000 -0.00002 0.00002 0.00000 2.61703 R41 2.05000 0.00000 0.00002 -0.00001 0.00001 2.05001 R42 2.04946 0.00000 0.00002 -0.00001 0.00001 2.04947 R43 2.63756 -0.00005 -0.00005 0.00001 -0.00004 2.63752 R44 2.63648 0.00002 0.00006 -0.00006 0.00000 2.63648 R45 2.62040 -0.00000 0.00000 0.00001 0.00001 2.62041 R46 2.04568 0.00003 -0.00001 0.00003 0.00002 2.04570 R47 2.62027 0.00002 -0.00009 0.00012 0.00003 2.62030 R48 2.62844 -0.00000 0.00006 -0.00008 -0.00002 2.62842 R49 2.04795 0.00000 -0.00002 0.00003 0.00000 2.04795 R50 2.61741 0.00001 -0.00004 0.00004 0.00000 2.61741 R51 2.04840 0.00000 0.00001 -0.00001 0.00001 2.04841 A1 1.55979 0.00000 0.00003 -0.00000 0.00003 1.55981 A2 1.85498 0.00000 0.00009 -0.00000 0.00009 1.85507 A3 1.91523 0.00001 0.00003 -0.00002 0.00001 1.91524 A4 2.12190 0.00007 -0.00002 0.00056 0.00054 2.12244 A5 2.23938 -0.00008 0.00005 -0.00036 -0.00031 2.23907 A6 1.77480 -0.00000 0.00003 0.00001 0.00004 1.77484 A7 1.77889 0.00001 0.00013 -0.00009 0.00004 1.77893 A8 1.95416 0.00001 0.00003 0.00001 0.00004 1.95420 A9 2.02322 -0.00001 -0.00010 0.00002 -0.00007 2.02315 A10 2.11346 0.00000 0.00001 0.00000 0.00001 2.11347 A11 2.14646 0.00001 0.00008 -0.00002 0.00006 2.14652 A12 1.93255 -0.00001 -0.00009 0.00007 -0.00002 1.93253 A13 2.13596 -0.00001 0.00033 -0.00046 -0.00014 2.13582 A14 2.21451 0.00003 -0.00025 0.00040 0.00015 2.21466 A15 1.96962 0.00004 0.00039 -0.00039 0.00000 1.96963 A16 1.87653 -0.00002 -0.00017 0.00001 -0.00016 1.87637 A17 1.88671 -0.00001 -0.00006 0.00015 0.00009 1.88680 A18 1.93311 -0.00000 -0.00003 -0.00002 -0.00005 1.93306 A19 1.90460 -0.00002 -0.00019 0.00010 -0.00008 1.90451 A20 1.89117 0.00001 0.00005 0.00017 0.00022 1.89139 A21 1.91682 -0.00000 -0.00001 -0.00015 -0.00016 1.91666 A22 1.92618 0.00001 0.00001 -0.00005 -0.00004 1.92614 A23 1.86505 -0.00006 -0.00029 -0.00009 -0.00038 1.86467 A24 1.90168 0.00001 -0.00032 0.00066 0.00034 1.90202 A25 1.92756 0.00004 0.00036 -0.00026 0.00010 1.92766 A26 1.92652 -0.00000 0.00026 -0.00014 0.00012 1.92664 A27 1.94059 -0.00002 0.00011 -0.00026 -0.00016 1.94044 A28 1.92502 0.00001 0.00007 0.00005 0.00012 1.92514 A29 1.87951 0.00001 -0.00004 0.00017 0.00013 1.87964 A30 1.92377 -0.00001 -0.00027 0.00005 -0.00022 1.92355 A31 1.90482 0.00001 0.00006 -0.00005 0.00001 1.90483 A32 1.88875 0.00000 0.00008 0.00005 0.00013 1.88888 A33 1.92558 -0.00002 -0.00006 -0.00012 -0.00017 1.92540 A34 1.93242 0.00001 -0.00002 0.00009 0.00007 1.93250 A35 1.93142 -0.00001 0.00014 -0.00012 0.00002 1.93144 A36 1.89369 0.00001 -0.00005 0.00008 0.00004 1.89373 A37 1.89077 0.00001 -0.00004 0.00002 -0.00002 1.89075 A38 1.88876 0.00000 0.00002 0.00004 0.00006 1.88883 A39 1.98729 -0.00000 0.00000 -0.00002 -0.00002 1.98727 A40 2.14061 0.00004 0.00013 0.00014 0.00026 2.14088 A41 2.15527 -0.00003 -0.00012 -0.00012 -0.00025 2.15503 A42 1.93222 -0.00001 -0.00004 -0.00000 -0.00004 1.93218 A43 2.10191 -0.00000 0.00000 -0.00002 -0.00001 2.10190 A44 2.24894 0.00001 0.00004 0.00001 0.00004 2.24898 A45 1.99128 -0.00000 -0.00002 0.00002 -0.00000 1.99128 A46 2.08866 -0.00002 -0.00008 0.00002 -0.00006 2.08860 A47 2.20321 0.00002 0.00010 -0.00004 0.00007 2.20328 A48 2.11563 0.00003 0.00010 -0.00006 0.00004 2.11568 A49 2.09701 -0.00002 -0.00010 0.00007 -0.00003 2.09698 A50 2.07055 -0.00001 -0.00001 -0.00001 -0.00002 2.07053 A51 2.11131 0.00000 -0.00003 0.00004 0.00001 2.11132 A52 2.09699 -0.00001 0.00009 -0.00012 -0.00003 2.09695 A53 2.07484 0.00001 -0.00006 0.00008 0.00002 2.07486 A54 2.09233 0.00001 0.00005 -0.00002 0.00004 2.09237 A55 2.10026 0.00001 -0.00003 0.00007 0.00004 2.10030 A56 2.09058 -0.00002 -0.00002 -0.00005 -0.00008 2.09050 A57 2.09631 0.00002 0.00006 -0.00003 0.00003 2.09634 A58 2.09798 0.00001 -0.00000 0.00006 0.00005 2.09803 A59 2.08890 -0.00003 -0.00006 -0.00003 -0.00008 2.08882 A60 2.09263 0.00002 0.00002 0.00005 0.00007 2.09270 A61 2.09044 -0.00002 -0.00001 -0.00006 -0.00007 2.09037 A62 2.10011 0.00000 -0.00002 0.00002 0.00000 2.10011 A63 2.11065 0.00000 0.00001 -0.00003 -0.00002 2.11063 A64 2.08056 -0.00001 0.00002 -0.00003 -0.00001 2.08055 A65 2.09196 0.00001 -0.00004 0.00006 0.00003 2.09199 A66 2.10606 -0.00015 -0.00021 -0.00009 -0.00030 2.10576 A67 2.13503 0.00012 0.00019 0.00009 0.00027 2.13530 A68 2.04184 0.00002 0.00003 -0.00001 0.00002 2.04186 A69 2.09220 0.00001 -0.00003 0.00006 0.00004 2.09224 A70 2.08982 -0.00002 -0.00007 0.00001 -0.00006 2.08976 A71 2.10115 0.00001 0.00010 -0.00008 0.00002 2.10118 A72 2.06919 0.00002 -0.00003 0.00010 0.00007 2.06927 A73 2.07481 -0.00000 -0.00004 0.00004 -0.00001 2.07480 A74 2.13918 -0.00002 0.00007 -0.00014 -0.00007 2.13912 A75 2.06194 0.00001 -0.00007 0.00010 0.00003 2.06198 A76 2.10098 -0.00002 0.00008 -0.00015 -0.00007 2.10090 A77 2.12025 0.00001 -0.00001 0.00005 0.00004 2.12029 A78 2.07982 0.00000 0.00006 -0.00005 0.00001 2.07983 A79 2.12014 0.00001 -0.00004 0.00009 0.00005 2.12018 A80 2.08321 -0.00001 -0.00002 -0.00004 -0.00006 2.08315 A81 2.07692 0.00007 0.00007 0.00007 0.00014 2.07707 A82 2.05462 -0.00004 -0.00001 -0.00010 -0.00011 2.05450 A83 2.15136 -0.00003 -0.00006 0.00002 -0.00004 2.15132 A84 3.14157 -0.00004 -0.00000 -0.00067 -0.00068 3.14089 A85 3.14082 0.00007 0.00041 0.00120 0.00161 3.14243 D1 -0.00048 0.00003 0.00005 0.00099 0.00105 0.00056 D2 3.13665 0.00003 0.00015 0.00060 0.00075 3.13740 D3 0.00520 -0.00003 -0.00000 -0.00098 -0.00099 0.00421 D4 -3.12141 -0.00001 -0.00026 -0.00011 -0.00037 -3.12178 D5 1.22685 0.00001 0.00148 -0.00034 0.00114 1.22799 D6 -0.87006 -0.00001 0.00188 -0.00103 0.00085 -0.86921 D7 -2.96519 0.00002 0.00173 -0.00078 0.00095 -2.96424 D8 0.01106 -0.00002 -0.00072 0.00026 -0.00045 0.01061 D9 3.03848 0.00000 -0.00016 0.00182 0.00167 3.04014 D10 -0.01326 0.00000 0.00035 -0.00010 0.00026 -0.01301 D11 -3.13619 0.00000 0.00111 -0.00061 0.00050 -3.13569 D12 -3.03084 -0.00004 -0.00025 -0.00187 -0.00212 -3.03296 D13 0.12942 -0.00004 0.00051 -0.00238 -0.00188 0.12754 D14 -1.34492 -0.00001 -0.00024 -0.00053 -0.00077 -1.34569 D15 2.80138 -0.00002 -0.00034 -0.00026 -0.00060 2.80078 D16 0.76314 -0.00001 -0.00027 -0.00054 -0.00081 0.76233 D17 1.65958 0.00003 0.00043 0.00139 0.00181 1.66139 D18 -0.47731 0.00002 0.00033 0.00166 0.00199 -0.47532 D19 -2.51554 0.00002 0.00039 0.00137 0.00177 -2.51377 D20 -0.00584 0.00004 0.00089 -0.00036 0.00053 -0.00531 D21 3.12642 -0.00001 -0.00012 0.00012 -0.00000 3.12642 D22 -0.00167 -0.00004 -0.00069 0.00031 -0.00039 -0.00206 D23 -3.13374 0.00001 0.00034 -0.00018 0.00015 -3.13359 D24 0.00884 0.00002 0.00017 -0.00011 0.00006 0.00891 D25 3.13073 0.00002 -0.00061 0.00041 -0.00020 3.13053 D26 -0.00440 -0.00002 -0.00009 -0.00071 -0.00079 -0.00519 D27 -3.14149 -0.00002 -0.00018 -0.00031 -0.00049 3.14120 D28 0.00861 0.00000 0.00008 -0.00008 0.00001 0.00862 D29 -3.14037 0.00001 -0.00011 0.00045 0.00034 -3.14002 D30 1.22544 -0.00002 -0.00092 -0.00009 -0.00101 1.22444 D31 -2.94601 -0.00001 -0.00111 0.00017 -0.00094 -2.94696 D32 -0.82717 0.00002 -0.00077 0.00027 -0.00050 -0.82768 D33 -2.95288 -0.00003 -0.00089 -0.00036 -0.00125 -2.95413 D34 -0.84115 -0.00001 -0.00108 -0.00010 -0.00118 -0.84234 D35 1.27769 0.00002 -0.00074 -0.00000 -0.00074 1.27694 D36 -0.87239 -0.00003 -0.00096 -0.00010 -0.00106 -0.87345 D37 1.23934 -0.00001 -0.00115 0.00016 -0.00100 1.23834 D38 -2.92501 0.00002 -0.00081 0.00025 -0.00056 -2.92557 D39 -0.99396 0.00003 -0.00012 0.00034 0.00021 -0.99375 D40 1.14566 0.00002 -0.00035 0.00026 -0.00009 1.14557 D41 -3.07993 0.00003 -0.00024 0.00044 0.00021 -3.07972 D42 -3.09996 0.00002 0.00008 0.00013 0.00022 -3.09974 D43 -0.96033 0.00001 -0.00014 0.00006 -0.00008 -0.96041 D44 1.09726 0.00002 -0.00003 0.00024 0.00021 1.09748 D45 1.06375 -0.00004 -0.00032 0.00011 -0.00020 1.06354 D46 -3.07981 -0.00005 -0.00054 0.00004 -0.00051 -3.08032 D47 -1.02221 -0.00004 -0.00043 0.00022 -0.00021 -1.02243 D48 0.01998 -0.00001 0.00008 -0.00057 -0.00048 0.01950 D49 -3.09662 -0.00002 -0.00021 -0.00011 -0.00032 -3.09694 D50 2.10420 -0.00003 0.00009 -0.00094 -0.00085 2.10335 D51 -1.01240 -0.00003 -0.00020 -0.00049 -0.00068 -1.01309 D52 -2.07493 0.00001 0.00010 -0.00037 -0.00027 -2.07520 D53 1.09165 0.00001 -0.00019 0.00008 -0.00011 1.09154 D54 1.02340 -0.00001 0.00018 -0.00149 -0.00132 1.02208 D55 3.12001 -0.00001 0.00007 -0.00140 -0.00134 3.11867 D56 -1.06892 -0.00000 0.00017 -0.00137 -0.00119 -1.07011 D57 -1.11696 -0.00001 0.00021 -0.00141 -0.00121 -1.11816 D58 0.97965 -0.00000 0.00010 -0.00133 -0.00123 0.97843 D59 3.07391 0.00000 0.00020 -0.00129 -0.00109 3.07283 D60 3.09421 -0.00001 0.00023 -0.00148 -0.00124 3.09297 D61 -1.09236 -0.00001 0.00012 -0.00139 -0.00126 -1.09363 D62 1.00189 -0.00000 0.00023 -0.00135 -0.00112 1.00077 D63 2.27876 0.00002 -0.00013 0.00021 0.00009 2.27885 D64 -0.86772 0.00001 -0.00003 -0.00021 -0.00024 -0.86796 D65 -1.85496 -0.00000 -0.00013 -0.00005 -0.00018 -1.85514 D66 1.28175 -0.00001 -0.00003 -0.00048 -0.00051 1.28124 D67 0.22686 0.00000 -0.00017 -0.00004 -0.00021 0.22665 D68 -2.91962 -0.00000 -0.00007 -0.00047 -0.00054 -2.92016 D69 -0.00886 0.00002 -0.00004 0.00082 0.00078 -0.00808 D70 3.14069 0.00001 0.00016 0.00025 0.00042 3.14111 D71 3.11614 0.00000 0.00024 -0.00014 0.00009 3.11623 D72 -0.01750 -0.00001 0.00044 -0.00071 -0.00027 -0.01777 D73 3.00762 -0.00001 0.00019 -0.00063 -0.00044 3.00719 D74 -0.13438 -0.00001 0.00026 -0.00058 -0.00033 -0.13471 D75 -0.14233 -0.00000 -0.00002 -0.00003 -0.00006 -0.14238 D76 2.99885 0.00000 0.00004 0.00001 0.00005 2.99890 D77 3.13706 0.00000 -0.00010 0.00011 0.00002 3.13708 D78 -0.01568 -0.00000 -0.00012 0.00003 -0.00009 -0.01577 D79 -0.00413 -0.00000 -0.00016 0.00007 -0.00009 -0.00422 D80 3.12632 -0.00001 -0.00019 -0.00002 -0.00020 3.12612 D81 -3.13840 -0.00000 0.00007 -0.00011 -0.00004 -3.13845 D82 -0.00291 -0.00000 0.00016 -0.00016 -0.00001 -0.00291 D83 0.00279 0.00000 0.00013 -0.00007 0.00006 0.00285 D84 3.13828 0.00000 0.00022 -0.00012 0.00010 3.13838 D85 0.00266 0.00000 0.00008 -0.00000 0.00007 0.00273 D86 3.13909 -0.00000 0.00002 -0.00004 -0.00002 3.13907 D87 -3.12793 0.00001 0.00010 0.00008 0.00018 -3.12775 D88 0.00850 0.00000 0.00005 0.00004 0.00010 0.00860 D89 3.14014 -0.00001 0.00003 -0.00011 -0.00008 3.14006 D90 0.00020 -0.00000 0.00004 -0.00007 -0.00003 0.00018 D91 0.00368 -0.00000 0.00008 -0.00008 0.00001 0.00368 D92 -3.13626 0.00000 0.00009 -0.00003 0.00006 -3.13620 D93 -3.14145 0.00000 -0.00006 0.00011 0.00005 -3.14140 D94 0.00207 0.00000 -0.00005 0.00004 -0.00000 0.00206 D95 -0.00152 0.00000 -0.00007 0.00007 -0.00000 -0.00152 D96 -3.14118 -0.00000 -0.00006 -0.00000 -0.00006 -3.14125 D97 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13546 -0.00000 -0.00011 0.00005 -0.00005 -3.13552 D99 3.13965 0.00000 -0.00003 0.00007 0.00004 3.13969 D100 0.00419 0.00000 -0.00012 0.00013 0.00000 0.00420 D101 -3.12386 -0.00000 -0.00022 0.00020 -0.00002 -3.12388 D102 0.01434 -0.00000 -0.00019 0.00029 0.00011 0.01445 D103 -0.00596 0.00000 0.00006 -0.00023 -0.00017 -0.00613 D104 3.13224 0.00000 0.00009 -0.00014 -0.00005 3.13219 D105 0.00810 -0.00000 0.00027 0.00016 0.00043 0.00853 D106 3.12331 -0.00000 0.00009 0.00002 0.00011 3.12342 D107 -3.10937 -0.00000 -0.00001 0.00061 0.00059 -3.10878 D108 0.00583 -0.00000 -0.00019 0.00046 0.00027 0.00611 D109 -3.14099 -0.00000 0.00008 -0.00004 0.00004 -3.14095 D110 0.00126 -0.00000 0.00010 -0.00010 0.00000 0.00127 D111 0.00402 -0.00000 0.00005 -0.00014 -0.00009 0.00393 D112 -3.13692 -0.00000 0.00007 -0.00019 -0.00012 -3.13704 D113 -3.13701 -0.00000 -0.00012 0.00017 0.00004 -3.13696 D114 -0.00038 0.00000 -0.00007 0.00010 0.00003 -0.00035 D115 0.00392 -0.00000 -0.00014 0.00022 0.00008 0.00400 D116 3.14055 0.00000 -0.00009 0.00015 0.00007 3.14061 D117 -0.00412 0.00000 0.00002 -0.00000 0.00001 -0.00410 D118 3.13202 0.00000 0.00006 -0.00015 -0.00009 3.13193 D119 -3.14069 0.00000 -0.00004 0.00007 0.00003 -3.14066 D120 -0.00455 -0.00000 0.00001 -0.00008 -0.00007 -0.00462 D121 3.11475 -0.00000 -0.00002 -0.00049 -0.00051 3.11424 D122 -0.00077 -0.00000 0.00015 -0.00035 -0.00020 -0.00097 D123 -0.02150 -0.00000 -0.00007 -0.00034 -0.00041 -0.02191 D124 -3.13702 -0.00000 0.00010 -0.00020 -0.00010 -3.13712 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.008021 0.000006 NO RMS Displacement 0.001393 0.000004 NO Predicted change in Energy=-7.459944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889579 8.120980 6.737101 2 9 0 -1.797485 10.946096 2.997429 3 9 0 2.391211 9.339392 -0.058031 4 8 0 1.183799 8.321593 4.467583 5 7 0 1.088802 11.288963 4.951508 6 7 0 2.379854 11.056625 5.305996 7 7 0 2.207061 12.978915 4.097930 8 7 0 -0.464386 7.306204 6.529609 9 7 0 3.546811 3.960108 12.094838 10 6 0 2.997800 12.101584 4.770829 11 6 0 1.012141 12.426423 4.229493 12 6 0 0.044442 10.325625 5.219127 13 6 0 0.056036 9.133055 4.226669 14 6 0 -1.258522 8.306005 4.410039 15 6 0 -1.272786 7.082071 3.495446 16 6 0 -1.413269 7.885055 5.841728 17 6 0 -2.155797 7.392670 8.102272 18 6 0 -0.861753 7.022524 7.819258 19 6 0 2.795589 4.483074 11.367342 20 6 0 0.073457 6.373520 8.739315 21 6 0 -0.236465 6.213845 10.099601 22 6 0 0.649116 5.594860 10.963613 23 6 0 1.879740 5.119201 10.481999 24 6 0 2.202391 5.275929 9.125436 25 6 0 1.306982 5.895816 8.269954 26 6 0 0.171371 9.633606 2.796728 27 6 0 1.244221 9.247198 1.991930 28 6 0 1.344783 9.730397 0.696075 29 6 0 0.412394 10.598677 0.148896 30 6 0 -0.658325 10.996674 0.942473 31 6 0 -0.756297 10.512176 2.236340 32 1 0 4.065152 12.236121 4.881399 33 1 0 0.074862 12.807189 3.846250 34 1 0 1.022915 7.875960 5.318609 35 1 0 -2.099771 8.956799 4.151754 36 1 0 -2.712081 7.265163 9.019700 37 1 0 -1.177334 6.586913 10.491777 38 1 0 0.400230 5.479034 12.012993 39 1 0 3.152370 4.908792 8.751829 40 1 0 1.554633 6.011546 7.220438 41 1 0 1.995038 8.573686 2.385045 42 1 0 0.526363 10.955205 -0.868142 43 1 0 -1.413575 11.680579 0.572521 44 1 0 -0.909618 10.855119 5.176712 45 1 0 0.183477 9.947441 6.234677 46 1 0 -0.411712 6.442734 3.703830 47 1 0 -2.183092 6.497519 3.646163 48 1 0 -1.230551 7.384347 2.445878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812391 0.000000 3 F 8.691669 5.427937 0.000000 4 O 4.667266 4.235260 4.793219 0.000000 5 N 5.389989 3.502376 5.531056 3.008071 0.000000 6 N 6.199435 4.774082 5.632212 3.100626 1.358844 7 N 7.519342 4.623835 5.527391 4.782714 2.198872 8 N 2.566802 5.244260 7.462258 2.828335 4.556880 9 N 9.351220 12.654184 13.340327 9.098428 10.525259 10 C 7.373782 5.241647 5.596030 4.203675 2.082612 11 C 6.328378 3.406369 5.460261 4.115311 1.349444 12 C 3.971548 2.951884 5.859042 2.424685 1.445796 13 C 4.000402 2.869440 4.884083 1.410092 2.497986 14 C 2.847772 3.042372 5.861065 2.443048 3.834208 15 C 3.768512 3.931160 5.581001 2.918267 5.039361 16 C 1.742655 4.196145 7.169123 2.970455 4.317342 17 C 1.712472 6.230140 9.542304 5.022625 5.969576 18 C 2.547498 6.286498 8.831837 4.135891 5.498287 19 C 8.185024 11.529198 12.421211 8.058459 9.507689 20 C 3.980208 7.574835 9.568787 4.824473 6.288082 21 C 4.688559 8.675934 10.947658 6.178946 7.349559 22 C 6.063583 9.903619 11.770007 7.065363 8.292257 23 C 6.766190 10.173174 11.365027 6.849295 8.323332 24 C 6.302905 9.257552 10.044075 5.657666 7.403940 25 C 4.991203 7.933635 9.076845 4.511939 6.336065 26 C 5.213827 2.374722 3.628210 2.353327 2.867919 27 C 6.393225 3.626190 2.350835 2.643720 3.598897 28 C 7.550764 4.080196 1.347803 4.029257 4.539093 29 C 7.774732 3.621934 2.354641 4.942796 4.898888 30 C 6.842940 2.350125 3.612099 4.793316 4.382950 31 C 5.524995 1.360741 4.067723 3.679819 3.373414 32 H 8.291339 6.291583 5.965826 4.878213 3.124210 33 H 6.253439 2.773058 5.712662 4.662228 2.134170 34 H 4.168905 4.771611 5.737781 0.974021 3.433321 35 H 2.829560 2.319730 6.167462 3.359325 4.030582 36 H 2.444214 7.117128 10.618438 6.084053 6.869342 37 H 4.402583 8.692084 11.472102 6.698879 7.611782 38 H 6.755572 10.770288 12.828718 8.101070 9.170276 39 H 7.133192 9.698620 9.890562 5.820416 7.707615 40 H 4.943111 7.308918 8.046772 3.612761 5.763347 41 H 6.557806 4.515149 2.590730 2.249138 3.844570 42 H 8.805750 4.510321 2.597073 5.986493 5.856284 43 H 7.269896 2.562622 4.511668 5.762001 5.058734 44 H 3.718949 2.354965 6.371455 3.362145 2.057333 45 H 3.609996 3.924449 6.696417 2.601278 2.065385 46 H 4.261111 4.764413 5.513493 2.580520 5.224382 47 H 3.562113 4.512137 6.536172 3.916368 5.947029 48 H 4.659356 3.648517 4.817564 3.285546 5.186868 6 7 8 9 10 6 N 0.000000 7 N 2.276945 0.000000 8 N 4.863392 6.725276 0.000000 9 N 9.889930 12.127833 7.632682 0.000000 10 C 1.326725 1.359328 6.170551 10.964768 0.000000 11 C 2.214914 1.323023 5.804077 11.830752 2.083604 12 C 2.448684 3.601937 3.330642 10.003090 3.475244 13 C 3.203935 4.408415 2.985257 10.042558 4.214528 14 C 4.648271 5.826127 2.474436 10.051576 5.714268 15 C 5.693589 6.873507 3.147999 10.340441 6.712676 16 C 4.973293 6.488069 1.307145 8.894323 6.195440 17 C 6.466518 8.140972 2.311194 7.761624 7.735111 18 C 5.753127 7.664496 1.378974 6.862536 7.070072 19 C 8.951219 11.196876 6.480830 1.169221 10.079511 20 C 6.248089 8.350207 2.458043 5.398914 7.557207 21 C 7.299061 9.367873 3.740326 4.834612 8.574482 22 C 8.052015 10.202405 4.881493 3.514074 9.284629 23 C 7.892662 10.131070 5.089134 2.593043 9.089619 24 C 6.930805 9.198469 4.239343 3.515139 8.135406 25 C 6.047317 8.269596 2.855825 4.836686 7.322178 26 C 3.633016 4.126530 4.444703 11.403377 4.239892 27 C 3.942934 4.391812 5.222770 11.632884 4.352567 28 C 4.907303 4.782155 6.571143 12.964449 4.995860 29 C 5.538619 4.947851 7.233438 14.021437 5.505027 30 C 5.317373 4.700705 6.698751 13.840941 5.407808 31 C 4.422064 4.281566 5.366156 12.595090 4.800322 32 H 2.100411 2.148969 6.894736 10.990667 1.081465 33 H 3.241654 2.153859 6.144269 12.584295 3.145838 34 H 3.458044 5.378886 2.000802 8.223212 4.696395 35 H 5.080214 5.893141 3.324626 10.951866 6.021474 36 H 7.354902 9.003819 3.354753 7.717097 8.605034 37 H 7.715195 9.653658 4.089554 5.638036 8.976223 38 H 8.944956 11.052650 5.844109 3.494969 10.151575 39 H 7.089880 9.363721 4.875118 3.497327 8.222439 40 H 5.458837 7.662895 2.495961 5.651278 6.721003 41 H 3.852924 4.731276 4.983240 10.861545 4.375335 42 H 6.447147 5.619788 8.308040 15.036401 6.262602 43 H 6.097968 5.217585 7.451377 14.730068 6.104365 44 H 3.298173 3.922750 3.824050 10.735986 4.121448 45 H 2.629982 4.224975 2.735479 9.027826 3.834526 46 H 5.625634 7.052301 2.955230 9.604288 6.692222 47 H 6.660403 7.841303 3.452852 10.519047 7.714406 48 H 5.890749 6.770941 4.155716 11.298275 6.748087 11 12 13 14 15 11 C 0.000000 12 C 2.515784 0.000000 13 C 3.429346 1.551557 0.000000 14 C 4.708115 2.535981 1.563873 0.000000 15 C 5.858483 3.902155 2.550881 1.527973 0.000000 16 C 5.394992 2.910144 2.514911 1.500294 2.483860 17 C 7.097388 4.664312 4.789723 3.907924 4.700960 18 C 6.752779 4.300274 4.266542 3.664359 4.343714 19 C 10.827112 8.916544 8.950792 8.913735 9.234349 20 C 7.606396 5.292608 5.289547 4.924561 5.460090 21 C 8.637899 6.387854 6.564958 6.147589 6.741116 22 C 9.599500 7.466250 7.632626 7.344299 7.853600 23 C 9.656192 7.627122 7.652847 7.541426 7.912218 24 C 8.747372 6.739097 6.594102 6.587431 6.858264 25 C 7.685121 5.524922 5.328484 5.223961 5.555028 26 C 3.249543 2.522501 1.519402 2.531775 3.013989 27 C 3.894614 3.607946 2.533549 3.605110 3.644676 28 C 4.456932 4.743751 3.805624 4.753904 4.658516 29 C 4.511277 5.090892 4.347789 5.119144 5.138652 30 C 3.954635 4.385653 3.843088 4.429892 4.713740 31 C 3.280910 3.094026 2.554069 3.137576 3.690221 32 H 3.127631 4.464321 5.111820 6.633965 7.548423 33 H 1.081828 2.836173 3.693824 4.728258 5.892046 34 H 4.678996 2.639729 1.925481 2.493069 3.037175 35 H 4.661365 2.758734 2.164297 1.094506 2.151569 36 H 7.965835 5.604392 5.841630 4.944205 5.711609 37 H 8.837980 6.578112 6.874273 6.320555 7.014481 38 H 10.451006 8.353003 8.607972 8.279380 8.827079 39 H 9.030331 7.175046 6.921615 7.060323 7.206574 40 H 7.098641 4.989710 4.577365 4.590940 4.797488 41 H 4.383110 3.860846 2.732068 3.841601 3.759864 42 H 5.327884 6.138686 5.431256 6.169543 6.105654 43 H 4.451273 5.054964 4.690676 5.112566 5.450651 44 H 2.656949 1.091968 2.191022 2.684679 4.146618 45 H 3.294358 1.092565 2.170614 2.846573 4.223085 46 H 6.173185 4.192975 2.780283 2.165086 1.092531 47 H 6.760303 4.700056 3.506670 2.170014 1.092279 48 H 5.799438 4.238824 2.807936 2.169830 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.429784 0.000000 18 C 2.226826 1.375375 0.000000 19 C 7.734362 6.606259 5.693316 0.000000 20 C 3.590418 2.532601 1.463669 4.229694 0.000000 21 C 4.723059 3.010447 2.498982 3.714308 1.404252 22 C 5.977636 4.391689 3.769339 2.450798 2.425942 23 C 6.326607 5.207429 4.269497 1.423822 2.805872 24 C 5.537442 4.951895 3.761073 2.450846 2.426140 25 C 4.153687 3.776179 2.485157 3.715589 1.403596 26 C 3.852342 6.211787 5.754208 10.337790 6.778797 27 C 4.872231 7.234341 6.583469 10.630238 7.426703 28 C 6.122898 8.518848 7.933543 11.979781 8.807871 29 C 6.565449 8.951552 8.558433 12.997451 9.579255 30 C 5.852761 8.154384 7.945151 12.768492 9.093943 31 C 4.509124 6.789630 6.584662 11.503962 7.752783 32 H 7.061665 8.516646 7.751581 10.187688 8.073861 33 H 5.515784 7.239239 7.079859 11.543833 8.082957 34 H 2.491732 4.252830 3.245547 7.158296 3.854870 35 H 2.115640 4.249262 4.327204 9.800176 5.695785 36 H 3.488651 1.080456 2.218930 6.601960 2.938174 37 H 4.833611 2.704879 2.726116 4.580051 2.163594 38 H 6.867476 5.048665 4.643530 2.673303 3.409377 39 H 6.178340 5.896458 4.631494 2.673843 3.409588 40 H 3.770851 4.056159 2.686928 4.590534 2.152183 41 H 4.903002 7.163163 6.332300 9.902304 6.993564 42 H 7.629571 10.017683 9.636585 14.026580 10.653647 43 H 6.493886 8.696793 8.632334 13.639989 9.852547 44 H 3.084995 4.701108 4.655548 9.625768 5.808899 45 H 2.637697 3.935349 3.486911 7.938934 4.365573 46 H 2.766589 4.826023 4.180364 8.535599 5.059277 47 H 2.708946 4.545212 4.408661 9.405416 5.572037 48 H 3.437425 5.731574 5.398161 10.208805 6.506117 21 22 23 24 25 21 C 0.000000 22 C 1.383442 0.000000 23 C 2.413047 1.404506 0.000000 24 C 2.788673 2.427607 1.403186 0.000000 25 C 2.414741 2.789114 2.413363 1.384870 0.000000 26 C 8.074221 9.123470 9.075338 7.947762 6.724350 27 C 8.782254 9.704887 9.461792 8.220461 7.116832 28 C 10.163305 11.090940 10.831140 9.572455 8.489351 29 C 10.893314 11.918570 11.787738 10.588389 9.427023 30 C 10.339555 11.459155 11.488647 10.386120 9.141836 31 C 8.976455 10.115358 10.199203 9.145040 7.872255 32 H 9.055459 9.631665 9.316292 8.362177 7.699953 33 H 9.092498 10.149104 10.314839 9.440131 8.297853 34 H 5.215989 6.099935 5.915611 4.758492 3.565403 35 H 6.809742 8.078393 8.404502 7.536239 6.159152 36 H 2.898298 4.226861 5.275252 5.302855 4.311623 37 H 1.085457 2.131365 3.391161 3.874030 3.403812 38 H 2.146252 1.084693 2.159253 3.409842 3.873789 39 H 3.873481 3.410126 2.158089 1.084819 2.147529 40 H 3.396841 3.873622 3.397021 2.142367 1.084532 41 H 8.370353 9.180236 8.803829 7.506734 6.502043 42 H 11.973044 12.989950 12.834184 11.616146 10.474330 43 H 11.046992 12.217425 12.332695 11.280386 10.005768 44 H 6.799220 7.974221 8.296224 7.510285 6.251092 45 H 5.390151 6.443959 6.650485 5.852822 4.671218 46 H 6.402264 7.385709 7.276404 6.130968 4.909431 47 H 6.746606 7.898182 8.070627 7.123705 5.824269 48 H 7.806264 8.904337 8.909772 7.800449 6.524926 26 27 28 29 30 26 C 0.000000 27 C 1.395715 0.000000 28 C 2.408113 1.386662 0.000000 29 C 2.828510 2.432119 1.386602 0.000000 30 C 2.446347 2.789571 2.382564 1.390901 0.000000 31 C 1.395166 2.379491 2.719950 2.393897 1.385074 32 H 5.126448 5.023977 5.585338 6.198423 6.273962 33 H 3.344015 4.180843 4.582898 4.319940 3.499636 34 H 3.189723 3.605006 4.991027 5.874679 5.631695 35 H 2.729880 3.991423 4.940153 5.002960 4.066736 36 H 7.255977 8.304839 9.582184 9.978268 9.131467 37 H 8.385411 9.229759 10.592372 11.206992 10.531124 38 H 10.111992 10.739325 12.125959 12.921598 12.414560 39 H 8.165381 8.255849 9.560879 10.672053 10.609889 40 H 5.882342 6.156549 7.512736 8.506068 8.316341 41 H 2.149110 1.082536 2.147890 3.406716 3.871979 42 H 3.912023 3.407730 2.148661 1.083729 2.164147 43 H 3.413100 3.872977 3.380387 2.164286 1.083972 44 H 2.885300 4.167406 5.140373 5.205037 4.244051 45 H 3.452265 4.429044 5.663202 6.124806 5.460490 46 H 3.368157 3.679366 4.789633 5.530693 5.331442 47 H 4.012491 4.695072 5.621425 5.982217 5.466008 48 H 2.673509 3.130620 3.898474 4.278704 3.954311 31 32 33 34 35 31 C 0.000000 32 H 5.763219 0.000000 33 H 2.923991 4.161739 0.000000 34 H 4.428952 5.334544 5.232941 0.000000 35 H 2.809436 7.020869 4.432591 3.504416 0.000000 36 H 7.770596 9.368397 8.077481 5.293519 5.189745 37 H 9.150803 9.532762 9.188192 5.767530 6.831043 38 H 11.056808 10.485681 10.977405 7.137770 8.952314 39 H 9.440719 8.336855 9.793899 5.012550 8.070442 40 H 7.101922 7.107682 7.730177 2.715827 5.607673 41 H 3.368931 4.891890 4.872858 3.168224 4.476102 42 H 3.388112 6.871754 5.085194 6.928507 6.007459 43 H 2.136698 6.992247 3.768554 6.552631 4.549808 44 H 2.964271 5.171336 2.559279 3.553901 2.463863 45 H 4.145938 4.704978 3.727538 2.415548 3.245483 46 H 4.339657 7.415680 6.384617 2.592258 3.061160 47 H 4.487852 8.573093 6.704501 3.869840 2.512096 48 H 3.170511 7.583927 5.750858 3.684071 2.477532 36 37 38 39 40 36 H 0.000000 37 H 2.232148 0.000000 38 H 4.672958 2.455646 0.000000 39 H 6.325823 4.958815 4.305188 0.000000 40 H 4.797265 4.300738 4.958306 2.472648 0.000000 41 H 8.239408 8.929183 10.238049 7.436854 5.489949 42 H 11.039627 12.289521 13.997429 11.661855 9.535315 43 H 9.619608 11.153157 13.139005 11.558808 9.227297 44 H 5.559246 6.821963 8.795040 8.039902 5.805993 45 H 4.830655 5.591767 7.307707 6.366975 4.282881 46 H 5.850347 6.832510 8.404175 6.366942 4.052032 47 H 5.453807 6.919681 8.815595 7.553743 5.194440 48 H 6.739753 8.085495 9.890367 8.068667 5.695459 41 42 43 44 45 41 H 0.000000 42 H 4.290906 0.000000 43 H 4.955469 2.522903 0.000000 44 H 4.629835 6.213882 4.704672 0.000000 45 H 4.470864 7.182145 6.133055 1.771448 0.000000 46 H 3.474564 6.491942 6.184161 4.678294 4.363761 47 H 4.832976 6.898628 6.074829 4.790929 4.919657 48 H 3.438408 5.178852 4.690477 4.427947 4.787894 46 47 48 46 H 0.000000 47 H 1.773165 0.000000 48 H 1.771885 1.770447 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): 0.2419239 0.0696840 0.0645924 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 3124.7919497842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000812 0.000130 -0.000434 Rot= 1.000000 -0.000013 0.000014 -0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3491 3412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 1498. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774190 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018259 0.000034197 0.000006096 2 9 -0.000032410 -0.000008975 0.000019191 3 9 -0.000030884 0.000014740 0.000017029 4 8 0.000001851 0.000002453 -0.000004140 5 7 0.000099850 -0.000062763 -0.000025645 6 7 -0.000033412 0.000007154 0.000010817 7 7 -0.000032378 -0.000005454 0.000015591 8 7 0.000026827 0.000007202 0.000022263 9 7 0.000011303 0.000017615 -0.000008467 10 6 -0.000016331 -0.000024921 -0.000018521 11 6 0.000008648 0.000092839 0.000033501 12 6 -0.000014566 0.000031910 0.000025425 13 6 0.000001461 -0.000045635 0.000006429 14 6 0.000011967 0.000008199 0.000007320 15 6 0.000004427 -0.000015374 -0.000016968 16 6 -0.000033727 -0.000015198 -0.000022465 17 6 0.000001497 -0.000029417 -0.000002256 18 6 0.000004613 0.000022210 -0.000005294 19 6 -0.000014638 -0.000036598 0.000015689 20 6 0.000008544 -0.000002745 0.000003767 21 6 0.000009044 -0.000003350 -0.000002470 22 6 0.000001533 0.000002519 -0.000001835 23 6 0.000021737 0.000010589 -0.000016033 24 6 -0.000007576 0.000005450 0.000005299 25 6 -0.000010507 0.000000070 0.000001096 26 6 -0.000009740 0.000014638 -0.000020218 27 6 -0.000024244 -0.000001441 -0.000002270 28 6 0.000042265 -0.000025497 -0.000022418 29 6 -0.000019482 0.000012352 0.000009284 30 6 0.000005334 0.000006077 -0.000015004 31 6 0.000034411 -0.000007063 0.000015474 32 1 -0.000002586 0.000000502 -0.000002380 33 1 -0.000009516 -0.000025295 -0.000035369 34 1 0.000002737 0.000000112 0.000002406 35 1 -0.000005706 0.000017019 -0.000004474 36 1 -0.000003822 -0.000006390 -0.000004673 37 1 -0.000000881 0.000002182 -0.000001274 38 1 0.000006198 -0.000001569 0.000000202 39 1 0.000002048 -0.000001065 0.000001463 40 1 -0.000003453 0.000000654 -0.000002880 41 1 0.000002063 -0.000003626 0.000004603 42 1 0.000000104 -0.000004168 -0.000003150 43 1 -0.000005080 -0.000001128 0.000003845 44 1 0.000006255 -0.000000501 -0.000006338 45 1 -0.000009613 0.000003261 0.000011932 46 1 -0.000005069 0.000007589 0.000000406 47 1 -0.000003007 0.000000740 0.000002259 48 1 -0.000004349 0.000005899 0.000003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099850 RMS 0.000019619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048050 RMS 0.000010244 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 DE= -6.16D-07 DEPred=-7.46D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.88D-03 DXMaxT set to 1.35D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00181 0.00236 0.00368 0.00677 0.00826 Eigenvalues --- 0.00991 0.01155 0.01240 0.01392 0.01628 Eigenvalues --- 0.01709 0.01811 0.01898 0.02046 0.02048 Eigenvalues --- 0.02122 0.02132 0.02145 0.02174 0.02175 Eigenvalues --- 0.02184 0.02205 0.02208 0.02217 0.02230 Eigenvalues --- 0.02238 0.02245 0.02254 0.02260 0.02338 Eigenvalues --- 0.02411 0.02472 0.02569 0.02917 0.03630 Eigenvalues --- 0.04073 0.04486 0.04739 0.05127 0.05450 Eigenvalues --- 0.05560 0.05632 0.05737 0.05925 0.06935 Eigenvalues --- 0.07324 0.07661 0.08492 0.09595 0.12509 Eigenvalues --- 0.14997 0.15803 0.15911 0.15977 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16008 Eigenvalues --- 0.16012 0.16030 0.16078 0.16249 0.17030 Eigenvalues --- 0.19178 0.19481 0.20079 0.22036 0.22332 Eigenvalues --- 0.22446 0.22895 0.23354 0.23590 0.23816 Eigenvalues --- 0.24137 0.24556 0.24853 0.24931 0.24995 Eigenvalues --- 0.25036 0.25236 0.25287 0.25774 0.26173 Eigenvalues --- 0.29414 0.29867 0.30134 0.30747 0.31526 Eigenvalues --- 0.32672 0.33714 0.33771 0.34452 0.34522 Eigenvalues --- 0.34580 0.34685 0.35007 0.35092 0.35262 Eigenvalues --- 0.35394 0.35436 0.35450 0.35488 0.35534 Eigenvalues --- 0.35805 0.35947 0.36076 0.36286 0.36688 Eigenvalues --- 0.39695 0.41431 0.41532 0.42285 0.42779 Eigenvalues --- 0.43484 0.44194 0.44911 0.45279 0.45674 Eigenvalues --- 0.46529 0.46696 0.46897 0.47120 0.47361 Eigenvalues --- 0.47674 0.48057 0.48779 0.50384 0.51516 Eigenvalues --- 0.52875 0.53592 0.53635 0.55723 0.58588 Eigenvalues --- 0.63358 0.66442 1.22392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 RFO step: Lambda=-3.60262635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27767 -0.23244 -0.00145 -0.05458 0.04548 RFO-DIIS coefs: -0.03468 Iteration 1 RMS(Cart)= 0.00082571 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29314 -0.00001 -0.00001 -0.00004 -0.00005 3.29309 R2 3.23610 0.00000 0.00003 0.00000 0.00003 3.23613 R3 2.57143 0.00003 0.00000 0.00005 0.00005 2.57148 R4 2.54698 -0.00004 -0.00003 -0.00006 -0.00009 2.54689 R5 2.66469 0.00000 -0.00002 -0.00001 -0.00003 2.66466 R6 1.84063 0.00000 0.00000 0.00000 0.00001 1.84064 R7 2.56784 -0.00005 -0.00001 -0.00009 -0.00009 2.56775 R8 2.55008 0.00003 -0.00000 0.00005 0.00005 2.55013 R9 2.73216 0.00000 -0.00002 0.00000 -0.00002 2.73214 R10 2.50715 -0.00001 -0.00001 -0.00001 -0.00002 2.50713 R11 2.56876 0.00001 0.00002 0.00002 0.00005 2.56880 R12 2.50015 -0.00004 -0.00001 -0.00006 -0.00007 2.50008 R13 2.47015 0.00002 0.00000 0.00004 0.00004 2.47018 R14 2.60588 -0.00001 -0.00001 -0.00001 -0.00002 2.60586 R15 2.20951 -0.00001 -0.00000 -0.00000 -0.00001 2.20950 R16 2.04367 -0.00000 0.00000 -0.00001 -0.00000 2.04367 R17 2.04436 0.00001 0.00001 0.00003 0.00004 2.04439 R18 2.93202 0.00002 -0.00002 0.00005 0.00003 2.93205 R19 2.06352 -0.00001 0.00002 -0.00002 0.00000 2.06352 R20 2.06465 0.00001 -0.00000 0.00002 0.00002 2.06467 R21 2.95529 -0.00003 -0.00011 -0.00007 -0.00018 2.95511 R22 2.87125 -0.00001 0.00002 -0.00003 -0.00001 2.87125 R23 2.88745 0.00001 0.00007 0.00003 0.00009 2.88754 R24 2.83514 -0.00001 0.00002 -0.00003 -0.00001 2.83513 R25 2.06832 0.00002 -0.00001 0.00003 0.00002 2.06834 R26 2.06458 -0.00001 0.00001 -0.00002 -0.00001 2.06457 R27 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R28 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.59908 -0.00000 -0.00000 -0.00001 -0.00001 2.59907 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76593 0.00000 -0.00000 0.00000 0.00000 2.76594 R32 2.69063 0.00001 0.00000 0.00002 0.00002 2.69065 R33 2.65365 -0.00000 -0.00000 -0.00001 -0.00001 2.65364 R34 2.65241 -0.00001 -0.00001 -0.00003 -0.00003 2.65238 R35 2.61433 0.00000 -0.00000 0.00000 0.00000 2.61433 R36 2.05122 0.00000 0.00000 0.00001 0.00001 2.05123 R37 2.65413 -0.00000 -0.00000 0.00001 0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.65164 -0.00001 -0.00000 -0.00001 -0.00002 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 0.00000 2.05001 R42 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R43 2.63752 -0.00001 -0.00000 -0.00003 -0.00003 2.63749 R44 2.63648 -0.00003 -0.00000 -0.00004 -0.00004 2.63644 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62042 R46 2.04570 0.00001 -0.00000 0.00002 0.00002 2.04572 R47 2.62030 0.00001 0.00001 0.00003 0.00004 2.62033 R48 2.62842 -0.00000 -0.00001 -0.00001 -0.00001 2.62841 R49 2.04795 0.00000 0.00000 0.00000 0.00001 2.04796 R50 2.61741 0.00001 0.00000 0.00002 0.00002 2.61743 R51 2.04841 -0.00000 0.00000 -0.00000 0.00000 2.04841 A1 1.55981 -0.00000 0.00001 -0.00000 0.00001 1.55982 A2 1.85507 0.00000 -0.00001 0.00003 0.00002 1.85509 A3 1.91524 0.00002 0.00000 0.00009 0.00010 1.91534 A4 2.12244 0.00001 0.00013 0.00012 0.00024 2.12269 A5 2.23907 -0.00004 -0.00005 -0.00015 -0.00020 2.23887 A6 1.77484 -0.00002 0.00001 -0.00008 -0.00007 1.77477 A7 1.77893 -0.00000 -0.00000 -0.00001 -0.00001 1.77892 A8 1.95420 -0.00001 0.00002 -0.00002 -0.00000 1.95420 A9 2.02315 0.00002 -0.00001 0.00006 0.00005 2.02319 A10 2.11347 -0.00001 -0.00000 -0.00002 -0.00003 2.11345 A11 2.14652 -0.00001 0.00001 -0.00004 -0.00002 2.14650 A12 1.93253 -0.00001 0.00000 -0.00006 -0.00005 1.93248 A13 2.13582 -0.00000 -0.00003 -0.00004 -0.00008 2.13575 A14 2.21466 0.00002 0.00003 0.00011 0.00014 2.21480 A15 1.96963 0.00000 -0.00006 -0.00004 -0.00009 1.96953 A16 1.87637 -0.00000 0.00001 -0.00011 -0.00010 1.87627 A17 1.88680 0.00000 -0.00003 0.00012 0.00010 1.88689 A18 1.93306 -0.00001 -0.00000 -0.00008 -0.00009 1.93297 A19 1.90451 0.00001 -0.00001 0.00014 0.00013 1.90464 A20 1.89139 -0.00000 0.00009 -0.00003 0.00006 1.89145 A21 1.91666 -0.00000 -0.00006 0.00007 0.00002 1.91668 A22 1.92614 0.00001 0.00002 0.00018 0.00020 1.92634 A23 1.86467 0.00001 -0.00008 -0.00001 -0.00009 1.86458 A24 1.90202 -0.00000 0.00012 -0.00000 0.00012 1.90214 A25 1.92766 0.00000 -0.00006 -0.00008 -0.00014 1.92753 A26 1.92664 -0.00002 0.00005 -0.00016 -0.00011 1.92653 A27 1.94044 -0.00000 -0.00004 -0.00001 -0.00005 1.94039 A28 1.92514 -0.00001 0.00013 -0.00000 0.00013 1.92527 A29 1.87964 -0.00000 0.00005 -0.00008 -0.00003 1.87961 A30 1.92355 0.00001 -0.00013 0.00012 -0.00000 1.92355 A31 1.90483 -0.00000 -0.00003 -0.00003 -0.00006 1.90477 A32 1.88888 -0.00000 0.00002 -0.00000 0.00001 1.88889 A33 1.92540 -0.00000 -0.00006 -0.00001 -0.00007 1.92533 A34 1.93250 0.00000 0.00003 -0.00001 0.00002 1.93252 A35 1.93144 -0.00001 0.00002 -0.00005 -0.00003 1.93141 A36 1.89373 0.00000 0.00001 0.00003 0.00004 1.89377 A37 1.89075 0.00001 -0.00000 0.00003 0.00003 1.89078 A38 1.88883 0.00000 0.00001 0.00001 0.00002 1.88884 A39 1.98727 0.00000 -0.00001 0.00001 -0.00000 1.98727 A40 2.14088 -0.00000 0.00002 0.00000 0.00002 2.14090 A41 2.15503 0.00000 -0.00001 -0.00001 -0.00002 2.15501 A42 1.93218 0.00000 -0.00001 -0.00000 -0.00001 1.93217 A43 2.10190 -0.00001 0.00000 -0.00003 -0.00002 2.10187 A44 2.24898 0.00000 0.00000 0.00004 0.00004 2.24902 A45 1.99128 0.00000 -0.00001 0.00001 0.00000 1.99128 A46 2.08860 0.00000 -0.00000 -0.00001 -0.00001 2.08859 A47 2.20328 -0.00000 0.00001 -0.00000 0.00001 2.20329 A48 2.11568 0.00001 -0.00000 0.00003 0.00002 2.11570 A49 2.09698 -0.00001 0.00001 -0.00003 -0.00002 2.09696 A50 2.07053 -0.00000 -0.00001 0.00000 -0.00000 2.07052 A51 2.11132 0.00000 0.00000 -0.00000 0.00000 2.11132 A52 2.09695 -0.00000 -0.00001 -0.00002 -0.00003 2.09692 A53 2.07486 0.00000 0.00001 0.00002 0.00003 2.07489 A54 2.09237 0.00000 0.00001 0.00000 0.00001 2.09238 A55 2.10030 0.00000 0.00001 0.00001 0.00002 2.10032 A56 2.09050 -0.00000 -0.00002 -0.00001 -0.00003 2.09047 A57 2.09634 -0.00000 0.00000 -0.00001 -0.00000 2.09634 A58 2.09803 0.00001 0.00001 0.00002 0.00003 2.09806 A59 2.08882 -0.00001 -0.00002 -0.00001 -0.00003 2.08879 A60 2.09270 0.00000 0.00001 0.00001 0.00002 2.09272 A61 2.09037 -0.00001 -0.00001 -0.00002 -0.00003 2.09034 A62 2.10011 0.00000 -0.00001 0.00001 0.00001 2.10012 A63 2.11063 0.00000 -0.00000 0.00000 -0.00000 2.11063 A64 2.08055 -0.00000 0.00002 -0.00003 -0.00001 2.08054 A65 2.09199 0.00000 -0.00001 0.00002 0.00001 2.09200 A66 2.10576 0.00002 -0.00006 -0.00001 -0.00007 2.10569 A67 2.13530 -0.00003 0.00005 -0.00003 0.00003 2.13533 A68 2.04186 0.00002 0.00000 0.00004 0.00005 2.04191 A69 2.09224 -0.00000 0.00001 -0.00000 0.00001 2.09225 A70 2.08976 -0.00000 -0.00000 -0.00002 -0.00003 2.08974 A71 2.10118 0.00000 -0.00000 0.00003 0.00002 2.10120 A72 2.06927 0.00001 0.00001 0.00003 0.00005 2.06931 A73 2.07480 -0.00000 0.00000 -0.00000 0.00000 2.07480 A74 2.13912 -0.00001 -0.00001 -0.00003 -0.00005 2.13907 A75 2.06198 0.00000 0.00000 0.00003 0.00003 2.06201 A76 2.10090 -0.00001 -0.00001 -0.00004 -0.00006 2.10085 A77 2.12029 0.00000 0.00001 0.00002 0.00003 2.12032 A78 2.07983 -0.00000 0.00001 -0.00001 -0.00001 2.07983 A79 2.12018 0.00001 0.00001 0.00003 0.00004 2.12022 A80 2.08315 -0.00000 -0.00002 -0.00001 -0.00003 2.08312 A81 2.07707 -0.00001 0.00003 0.00001 0.00004 2.07710 A82 2.05450 0.00001 -0.00002 0.00002 -0.00000 2.05450 A83 2.15132 -0.00000 -0.00001 -0.00002 -0.00003 2.15129 A84 3.14089 0.00002 -0.00018 0.00043 0.00025 3.14113 A85 3.14243 -0.00003 0.00053 -0.00113 -0.00061 3.14182 D1 0.00056 -0.00002 0.00027 -0.00100 -0.00072 -0.00016 D2 3.13740 -0.00001 -0.00006 -0.00035 -0.00041 3.13699 D3 0.00421 0.00002 -0.00026 0.00100 0.00074 0.00495 D4 -3.12178 0.00001 -0.00014 0.00053 0.00039 -3.12139 D5 1.22799 -0.00000 0.00019 0.00015 0.00033 1.22833 D6 -0.86921 -0.00001 0.00006 -0.00001 0.00005 -0.86916 D7 -2.96424 0.00000 0.00003 0.00009 0.00012 -2.96411 D8 0.01061 -0.00001 -0.00025 -0.00012 -0.00036 0.01025 D9 3.04014 -0.00000 0.00041 0.00041 0.00082 3.04096 D10 -0.01301 0.00000 0.00016 0.00004 0.00020 -0.01281 D11 -3.13569 -0.00002 0.00028 -0.00067 -0.00039 -3.13608 D12 -3.03296 -0.00001 -0.00056 -0.00056 -0.00113 -3.03408 D13 0.12754 -0.00003 -0.00044 -0.00127 -0.00172 0.12583 D14 -1.34569 -0.00001 -0.00091 -0.00050 -0.00140 -1.34710 D15 2.80078 -0.00000 -0.00087 -0.00029 -0.00117 2.79961 D16 0.76233 -0.00000 -0.00097 -0.00027 -0.00124 0.76109 D17 1.66139 0.00000 -0.00012 0.00016 0.00005 1.66144 D18 -0.47532 0.00001 -0.00009 0.00037 0.00028 -0.47504 D19 -2.51377 0.00001 -0.00018 0.00039 0.00021 -2.51356 D20 -0.00531 0.00001 0.00026 0.00017 0.00043 -0.00488 D21 3.12642 0.00000 0.00005 -0.00002 0.00003 3.12645 D22 -0.00206 -0.00001 -0.00017 -0.00015 -0.00032 -0.00238 D23 -3.13359 0.00000 0.00004 0.00004 0.00009 -3.13350 D24 0.00891 0.00000 0.00000 0.00006 0.00006 0.00897 D25 3.13053 0.00002 -0.00012 0.00081 0.00068 3.13121 D26 -0.00519 0.00001 -0.00021 0.00070 0.00049 -0.00470 D27 3.14120 0.00000 0.00013 0.00004 0.00017 3.14137 D28 0.00862 0.00000 0.00001 0.00009 0.00010 0.00872 D29 -3.14002 -0.00000 0.00009 -0.00022 -0.00013 -3.14016 D30 1.22444 0.00000 -0.00069 0.00026 -0.00043 1.22401 D31 -2.94696 0.00002 -0.00063 0.00052 -0.00010 -2.94706 D32 -0.82768 -0.00001 -0.00052 0.00027 -0.00025 -0.82793 D33 -2.95413 -0.00001 -0.00071 0.00003 -0.00068 -2.95481 D34 -0.84234 0.00001 -0.00065 0.00030 -0.00035 -0.84269 D35 1.27694 -0.00001 -0.00055 0.00005 -0.00050 1.27644 D36 -0.87345 -0.00001 -0.00062 0.00004 -0.00058 -0.87403 D37 1.23834 0.00001 -0.00055 0.00030 -0.00025 1.23809 D38 -2.92557 -0.00002 -0.00045 0.00005 -0.00040 -2.92597 D39 -0.99375 -0.00001 -0.00010 -0.00021 -0.00031 -0.99406 D40 1.14557 0.00001 -0.00020 -0.00006 -0.00026 1.14532 D41 -3.07972 -0.00000 -0.00008 -0.00011 -0.00019 -3.07991 D42 -3.09974 -0.00001 -0.00011 -0.00041 -0.00052 -3.10026 D43 -0.96041 -0.00000 -0.00021 -0.00026 -0.00047 -0.96089 D44 1.09748 -0.00001 -0.00009 -0.00031 -0.00040 1.09707 D45 1.06354 -0.00000 -0.00015 -0.00021 -0.00036 1.06318 D46 -3.08032 0.00001 -0.00025 -0.00006 -0.00031 -3.08063 D47 -1.02243 0.00000 -0.00013 -0.00011 -0.00024 -1.02267 D48 0.01950 0.00000 -0.00031 -0.00016 -0.00047 0.01903 D49 -3.09694 -0.00000 -0.00017 -0.00033 -0.00050 -3.09744 D50 2.10335 0.00000 -0.00046 -0.00012 -0.00058 2.10278 D51 -1.01309 0.00000 -0.00032 -0.00029 -0.00061 -1.01370 D52 -2.07520 -0.00001 -0.00031 -0.00028 -0.00059 -2.07580 D53 1.09154 -0.00001 -0.00017 -0.00045 -0.00062 1.09092 D54 1.02208 -0.00000 -0.00052 -0.00009 -0.00060 1.02147 D55 3.11867 0.00000 -0.00053 -0.00006 -0.00059 3.11808 D56 -1.07011 -0.00000 -0.00048 -0.00009 -0.00057 -1.07069 D57 -1.11816 0.00000 -0.00056 -0.00017 -0.00073 -1.11889 D58 0.97843 0.00000 -0.00057 -0.00014 -0.00071 0.97771 D59 3.07283 0.00000 -0.00053 -0.00017 -0.00070 3.07213 D60 3.09297 -0.00001 -0.00049 -0.00022 -0.00071 3.09226 D61 -1.09363 -0.00000 -0.00050 -0.00019 -0.00069 -1.09432 D62 1.00077 -0.00000 -0.00046 -0.00022 -0.00068 1.00010 D63 2.27885 -0.00001 0.00103 -0.00046 0.00057 2.27941 D64 -0.86796 0.00000 0.00066 0.00025 0.00092 -0.86704 D65 -1.85514 -0.00000 0.00098 -0.00039 0.00059 -1.85455 D66 1.28124 0.00001 0.00062 0.00032 0.00094 1.28218 D67 0.22665 -0.00000 0.00088 -0.00036 0.00052 0.22717 D68 -2.92016 0.00001 0.00052 0.00035 0.00087 -2.91928 D69 -0.00808 -0.00002 0.00020 -0.00084 -0.00064 -0.00872 D70 3.14111 -0.00001 0.00011 -0.00050 -0.00039 3.14072 D71 3.11623 -0.00001 0.00007 -0.00032 -0.00025 3.11598 D72 -0.01777 -0.00000 -0.00002 0.00002 -0.00000 -0.01777 D73 3.00719 -0.00000 -0.00025 -0.00001 -0.00026 3.00693 D74 -0.13471 -0.00000 -0.00024 0.00001 -0.00022 -0.13493 D75 -0.14238 -0.00001 -0.00016 -0.00036 -0.00052 -0.14291 D76 2.99890 -0.00001 -0.00014 -0.00035 -0.00049 2.99842 D77 3.13708 0.00000 -0.00002 0.00004 0.00003 3.13710 D78 -0.01577 0.00000 -0.00005 0.00003 -0.00003 -0.01580 D79 -0.00422 0.00000 -0.00003 0.00002 -0.00001 -0.00423 D80 3.12612 -0.00000 -0.00007 0.00001 -0.00006 3.12606 D81 -3.13845 -0.00000 0.00001 -0.00005 -0.00004 -3.13849 D82 -0.00291 -0.00000 0.00002 -0.00005 -0.00003 -0.00294 D83 0.00285 -0.00000 0.00003 -0.00004 -0.00001 0.00284 D84 3.13838 -0.00000 0.00003 -0.00003 0.00001 3.13839 D85 0.00273 -0.00000 0.00002 -0.00001 0.00001 0.00274 D86 3.13907 -0.00000 -0.00001 -0.00001 -0.00001 3.13906 D87 -3.12775 0.00000 0.00006 0.00001 0.00006 -3.12768 D88 0.00860 0.00000 0.00003 0.00001 0.00004 0.00863 D89 3.14006 0.00000 -0.00003 0.00002 -0.00001 3.14005 D90 0.00018 0.00000 -0.00001 0.00000 -0.00000 0.00018 D91 0.00368 0.00000 0.00001 0.00001 0.00002 0.00370 D92 -3.13620 0.00000 0.00003 0.00000 0.00003 -3.13617 D93 -3.14140 -0.00000 0.00002 -0.00003 -0.00001 -3.14141 D94 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00206 D95 -0.00152 -0.00000 -0.00000 -0.00002 -0.00002 -0.00154 D96 -3.14125 -0.00000 -0.00002 0.00000 -0.00002 -3.14126 D97 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D98 -3.13552 0.00000 -0.00002 0.00002 0.00001 -3.13551 D99 3.13969 0.00000 0.00001 0.00001 0.00002 3.13971 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.12388 0.00000 0.00007 -0.00002 0.00005 -3.12382 D102 0.01445 -0.00000 0.00012 -0.00009 0.00003 0.01448 D103 -0.00613 0.00000 -0.00006 0.00015 0.00009 -0.00605 D104 3.13219 0.00000 -0.00001 0.00007 0.00006 3.13226 D105 0.00853 -0.00001 0.00007 -0.00036 -0.00029 0.00824 D106 3.12342 0.00000 -0.00004 0.00006 0.00002 3.12343 D107 -3.10878 -0.00001 0.00021 -0.00052 -0.00032 -3.10910 D108 0.00611 -0.00000 0.00010 -0.00011 -0.00001 0.00609 D109 -3.14095 -0.00000 0.00001 -0.00010 -0.00009 -3.14104 D110 0.00127 -0.00000 0.00000 -0.00008 -0.00007 0.00119 D111 0.00393 -0.00000 -0.00004 -0.00003 -0.00007 0.00386 D112 -3.13704 0.00000 -0.00005 -0.00000 -0.00005 -3.13709 D113 -3.13696 -0.00000 0.00002 -0.00002 0.00000 -3.13696 D114 -0.00035 0.00000 0.00001 0.00013 0.00013 -0.00022 D115 0.00400 -0.00000 0.00003 -0.00004 -0.00002 0.00399 D116 3.14061 0.00000 0.00002 0.00010 0.00011 3.14073 D117 -0.00410 0.00000 0.00000 0.00008 0.00009 -0.00402 D118 3.13193 0.00001 -0.00003 0.00021 0.00018 3.13211 D119 -3.14066 -0.00000 0.00002 -0.00006 -0.00004 -3.14070 D120 -0.00462 0.00000 -0.00002 0.00007 0.00005 -0.00458 D121 3.11424 0.00001 -0.00018 0.00040 0.00023 3.11447 D122 -0.00097 -0.00000 -0.00007 -0.00001 -0.00007 -0.00104 D123 -0.02191 0.00001 -0.00014 0.00028 0.00014 -0.02177 D124 -3.13712 -0.00000 -0.00003 -0.00013 -0.00016 -3.13728 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003822 0.000006 NO RMS Displacement 0.000826 0.000004 NO Predicted change in Energy=-1.783440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889968 8.120654 6.737207 2 9 0 -1.798275 10.945179 2.997043 3 9 0 2.391520 9.339534 -0.057507 4 8 0 1.183586 8.321514 4.467649 5 7 0 1.089596 11.288657 4.951196 6 7 0 2.380293 11.056781 5.307084 7 7 0 2.208112 12.978657 4.098183 8 7 0 -0.464501 7.306706 6.529787 9 7 0 3.547782 3.961106 12.094442 10 6 0 2.998474 12.101589 4.771917 11 6 0 1.013236 12.425946 4.228834 12 6 0 0.044764 10.325918 5.219062 13 6 0 0.055907 9.133106 4.226863 14 6 0 -1.258817 8.306516 4.410291 15 6 0 -1.273643 7.082811 3.495317 16 6 0 -1.413593 7.885213 5.841868 17 6 0 -2.156351 7.391529 8.102049 18 6 0 -0.861985 7.022371 7.819245 19 6 0 2.796008 4.483478 11.367095 20 6 0 0.073365 6.373484 8.739243 21 6 0 -0.236581 6.213428 10.099473 22 6 0 0.649163 5.594579 10.963416 23 6 0 1.879994 5.119455 10.481798 24 6 0 2.202654 5.276592 9.125294 25 6 0 1.307074 5.896320 8.269873 26 6 0 0.171208 9.633494 2.796867 27 6 0 1.244248 9.247225 1.992282 28 6 0 1.344895 9.730273 0.696376 29 6 0 0.412303 10.598218 0.148962 30 6 0 -0.658667 10.995984 0.942304 31 6 0 -0.756651 10.511685 2.236257 32 1 0 4.065689 12.236426 4.883421 33 1 0 0.076193 12.806032 3.844286 34 1 0 1.022737 7.875851 5.318669 35 1 0 -2.099880 8.957665 4.152238 36 1 0 -2.712871 7.263194 9.019216 37 1 0 -1.177595 6.586142 10.491653 38 1 0 0.400276 5.478459 12.012765 39 1 0 3.152800 4.909882 8.751688 40 1 0 1.554745 6.012355 7.220393 41 1 0 1.995164 8.573939 2.385631 42 1 0 0.526297 10.954550 -0.868146 43 1 0 -1.414168 11.679487 0.572120 44 1 0 -0.909001 10.855909 5.176214 45 1 0 0.183407 9.948014 6.234782 46 1 0 -0.412377 6.443509 3.702982 47 1 0 -2.183818 6.498164 3.646452 48 1 0 -1.232103 7.385430 2.445822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812334 0.000000 3 F 8.691830 5.427960 0.000000 4 O 4.667449 4.235303 4.792964 0.000000 5 N 5.391012 3.503782 5.530027 3.007755 0.000000 6 N 6.200141 4.775895 5.632753 3.101362 1.358794 7 N 7.520310 4.625871 5.526900 4.782796 2.198820 8 N 2.566793 5.243826 7.462016 2.828152 4.556655 9 N 9.351280 12.653863 13.339201 9.097833 10.524336 10 C 7.374548 5.243688 5.596488 4.204208 2.082502 11 C 6.329493 3.408016 5.458784 4.114901 1.349468 12 C 3.972481 2.952565 5.858532 2.424700 1.445785 13 C 4.000633 2.869504 4.884007 1.410077 2.497913 14 C 2.847759 3.041517 5.861169 2.443123 3.834160 15 C 3.768219 3.929554 5.581108 2.918525 5.039208 16 C 1.742627 4.195759 7.169139 2.970551 4.317717 17 C 1.712487 6.230387 9.542337 5.022839 5.970900 18 C 2.547498 6.286389 8.831634 4.135859 5.498688 19 C 8.185062 11.529041 12.420404 8.058089 9.507159 20 C 3.980213 7.574713 9.568391 4.824306 6.288160 21 C 4.688583 8.675994 10.947315 6.178863 7.349929 22 C 6.063609 9.903634 11.769505 7.065181 8.292364 23 C 6.766217 10.173017 11.364316 6.848953 8.322941 24 C 6.302892 9.257200 10.043256 5.657182 7.403169 25 C 4.991181 7.933277 9.076177 4.511510 6.335472 26 C 5.213997 2.374752 3.628174 2.353235 2.867775 27 C 6.393373 3.626229 2.350827 2.643494 3.598129 28 C 7.550932 4.080267 1.347754 4.029035 4.538417 29 C 7.774850 3.621962 2.354615 4.942602 4.898662 30 C 6.843035 2.350157 3.612076 4.793197 4.383297 31 C 5.525090 1.360769 4.067711 3.679739 3.373900 32 H 8.292000 6.293791 5.967210 4.879131 3.124098 33 H 6.254588 2.773847 5.709758 4.661094 2.134165 34 H 4.169105 4.771669 5.737526 0.974024 3.433184 35 H 2.829645 2.318545 6.167694 3.359363 4.030460 36 H 2.444211 7.117588 10.618516 6.084339 6.871091 37 H 4.402592 8.692273 11.471901 6.698904 7.612520 38 H 6.755621 10.770417 12.828266 8.100945 9.170568 39 H 7.133179 9.698138 9.889554 5.819797 7.706447 40 H 4.943062 7.308363 8.046001 3.612143 5.762376 41 H 6.557911 4.515172 2.590783 2.248817 3.843420 42 H 8.805863 4.510367 2.597012 5.986285 5.856080 43 H 7.269909 2.562617 4.511660 5.761897 5.059436 44 H 3.720558 2.355326 6.370610 3.362164 2.057254 45 H 3.610722 3.924837 6.696186 2.601657 2.065452 46 H 4.261196 4.762782 5.512719 2.580449 5.223928 47 H 3.561445 4.510689 6.536544 3.916425 5.946968 48 H 4.658868 3.646396 4.818280 3.286273 5.186749 6 7 8 9 10 6 N 0.000000 7 N 2.276992 0.000000 8 N 4.863221 6.725072 0.000000 9 N 9.888370 12.126463 7.632617 0.000000 10 C 1.326716 1.359352 6.170349 10.963055 0.000000 11 C 2.214967 1.322984 5.803854 11.829845 2.083582 12 C 2.448797 3.601870 3.330615 10.002641 3.475248 13 C 3.204711 4.408719 2.984966 10.041991 4.215172 14 C 4.648797 5.826312 2.474434 10.051476 5.714707 15 C 5.694400 6.873650 3.148468 10.340994 6.713332 16 C 4.973772 6.488478 1.307165 8.894299 6.195882 17 C 6.467383 8.142203 2.311181 7.761710 7.736062 18 C 5.753241 7.664799 1.378964 6.862558 7.070205 19 C 8.950133 11.196016 6.480825 1.169217 10.078342 20 C 6.247792 8.350143 2.458027 5.398936 7.556925 21 C 7.298842 9.368049 3.740303 4.834693 8.574315 22 C 8.051494 10.202272 4.881464 3.514178 9.284132 23 C 7.891756 10.130412 5.089117 2.593050 9.088670 24 C 6.929709 9.197482 4.239308 3.515069 8.134236 25 C 6.046510 8.268879 2.855795 4.836648 7.321331 26 C 3.634143 4.127047 4.444408 11.402725 4.240961 27 C 3.943730 4.391747 5.222489 11.631980 4.353283 28 C 4.908187 4.782199 6.570866 12.963484 4.996749 29 C 5.539810 4.948512 7.233102 14.020591 5.506371 30 C 5.318860 4.702019 6.698391 13.840300 5.409527 31 C 4.423519 4.282819 5.365785 12.594524 4.801909 32 H 2.100384 2.148976 6.894584 10.988538 1.081463 33 H 3.241686 2.153913 6.143847 12.583708 3.145864 34 H 3.458527 5.378971 2.000652 8.222663 4.696737 35 H 5.080542 5.893224 3.324585 10.951725 6.021750 36 H 7.356055 9.005507 3.354745 7.717290 8.606339 37 H 7.715240 9.654207 4.089510 5.638168 8.976362 38 H 8.944513 11.052685 5.844088 3.495115 10.151175 39 H 7.088472 9.362301 4.875087 3.497169 8.220891 40 H 5.457886 7.661883 2.495923 5.651210 6.719982 41 H 3.853274 4.730721 4.982957 10.860473 4.375536 42 H 6.448350 5.620493 8.307699 15.035502 6.263998 43 H 6.099638 5.219376 7.450966 14.729504 6.106380 44 H 3.298019 3.922321 3.824472 10.736066 4.121108 45 H 2.629885 4.224841 2.735566 9.027608 3.834379 46 H 5.626227 7.052043 2.956121 9.605300 6.692563 47 H 6.661066 7.841550 3.453030 10.519337 7.714998 48 H 5.891947 6.771230 4.156222 11.299078 6.749122 11 12 13 14 15 11 C 0.000000 12 C 2.515673 0.000000 13 C 3.429181 1.551574 0.000000 14 C 4.707957 2.536024 1.563777 0.000000 15 C 5.858068 3.902209 2.550799 1.528023 0.000000 16 C 5.395334 2.910624 2.514937 1.500287 2.483895 17 C 7.098833 4.665529 4.790015 3.907920 4.700688 18 C 6.753231 4.300764 4.266490 3.664351 4.343901 19 C 10.826627 8.916377 8.950425 8.913717 9.234907 20 C 7.606540 5.292847 5.289366 4.924545 5.460434 21 C 8.638393 6.388282 6.564878 6.147583 6.741381 22 C 9.599725 7.466490 7.632449 7.344279 7.853950 23 C 9.655861 7.627039 7.652509 7.541399 7.912719 24 C 8.746616 6.738756 6.593622 6.587373 6.858842 25 C 7.684553 5.524691 5.328051 5.223908 5.555560 26 C 3.249205 2.522393 1.519399 2.531596 3.013538 27 C 3.893559 3.607554 2.533482 3.605141 3.644664 28 C 4.455884 4.743397 3.805580 4.753900 4.658311 29 C 4.510773 5.090692 4.347741 5.118932 5.137956 30 C 3.954912 4.385711 3.843079 4.429487 4.712641 31 C 3.281350 3.094171 2.554064 3.137095 3.689131 32 H 3.127598 4.464363 5.112730 6.634637 7.549506 33 H 1.081847 2.835835 3.692852 4.727394 5.890593 34 H 4.678803 2.639920 1.925484 2.493213 3.037579 35 H 4.661152 2.758573 2.164201 1.094519 2.151578 36 H 7.967788 5.605890 5.842033 4.944187 5.711163 37 H 8.838889 6.578776 6.874310 6.320541 7.014601 38 H 10.451454 8.353362 8.607863 8.279378 8.827393 39 H 9.029129 7.174454 6.921012 7.060256 7.207251 40 H 7.097662 4.989208 4.576770 4.590858 4.798109 41 H 4.381728 3.860288 2.731945 3.841765 3.760314 42 H 5.327412 6.138497 5.431210 6.169328 6.104912 43 H 4.452084 5.055166 4.690664 5.112009 5.449244 44 H 2.656604 1.091968 2.190974 2.684849 4.146643 45 H 3.294327 1.092575 2.170730 2.846628 4.223393 46 H 6.172394 4.192920 2.779870 2.165074 1.092526 47 H 6.760099 4.700147 3.506589 2.170073 1.092279 48 H 5.798921 4.238834 2.808104 2.169851 1.093043 16 17 18 19 20 16 C 0.000000 17 C 2.429781 0.000000 18 C 2.226834 1.375368 0.000000 19 C 7.734384 6.606297 5.693342 0.000000 20 C 3.590425 2.532601 1.463670 4.229719 0.000000 21 C 4.723074 3.010506 2.498992 3.714322 1.404247 22 C 5.977644 4.391738 3.769346 2.450806 2.425940 23 C 6.326617 5.207457 4.269512 1.423833 2.805886 24 C 5.537421 4.951860 3.761054 2.450872 2.426125 25 C 4.153665 3.776126 2.485131 3.715621 1.403578 26 C 3.852286 6.211996 5.754106 10.337363 6.778575 27 C 4.872217 7.234427 6.583289 10.629599 7.426361 28 C 6.122874 8.518946 7.933367 11.979100 8.807527 29 C 6.565323 8.951672 8.558256 12.996870 9.578945 30 C 5.852566 8.154575 7.945014 12.768077 9.093714 31 C 4.508919 6.789849 6.584540 11.503603 7.752578 32 H 7.062167 8.517415 7.751606 10.186183 8.073419 33 H 5.515818 7.240831 7.080339 11.543611 8.083210 34 H 2.491892 4.253043 3.245533 7.157943 3.854704 35 H 2.115653 4.249350 4.327203 9.800114 5.695752 36 H 3.488635 1.080453 2.218942 6.602053 2.938209 37 H 4.833610 2.704962 2.726109 4.580078 2.163576 38 H 6.867500 5.048750 4.643552 2.673277 3.409382 39 H 6.178316 5.896413 4.631475 2.673850 3.409576 40 H 3.770803 4.056066 2.686884 4.590571 2.152164 41 H 4.903013 7.163142 6.332048 9.901512 6.993119 42 H 7.629435 10.017790 9.636396 14.025958 10.653320 43 H 6.493594 8.696968 8.632176 13.639635 9.852326 44 H 3.085894 4.703012 4.656591 9.626110 5.809678 45 H 2.638169 3.936593 3.487514 7.938985 4.365971 46 H 2.766908 4.826177 4.181011 8.536633 5.060116 47 H 2.708691 4.544360 4.408429 9.405635 5.571979 48 H 3.437419 5.731246 5.398377 10.209610 6.506568 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413056 1.404508 0.000000 24 C 2.788647 2.427580 1.403177 0.000000 25 C 2.414719 2.789099 2.413373 1.384873 0.000000 26 C 8.074107 9.123256 9.074947 7.947223 6.723872 27 C 8.781989 9.704494 9.461212 8.219752 7.116225 28 C 10.163046 11.090542 10.830534 9.571713 8.488727 29 C 10.893122 11.918260 11.787216 10.587710 9.426434 30 C 10.339475 11.458983 11.488270 10.385563 9.141333 31 C 8.976394 10.115214 10.198872 9.144535 7.871790 32 H 9.055011 9.630842 9.315061 8.360841 7.699023 33 H 9.093273 10.149648 10.314733 9.439456 8.297289 34 H 5.215901 6.099748 5.915278 4.758019 3.564968 35 H 6.809723 8.078349 8.404438 7.536138 6.159065 36 H 2.898443 4.226992 5.275336 5.302850 4.311590 37 H 1.085462 2.131385 3.391182 3.874008 3.403783 38 H 2.146264 1.084694 2.159238 3.409810 3.873775 39 H 3.873456 3.410095 2.158063 1.084820 2.147536 40 H 3.396820 3.873608 3.397032 2.142378 1.084534 41 H 8.369950 9.179690 8.803105 7.505905 6.501340 42 H 11.972840 12.989621 12.833630 11.615430 10.473714 43 H 11.046945 12.217303 12.332366 11.279861 10.005278 44 H 6.800240 7.975035 8.296664 7.510420 6.251339 45 H 5.390674 6.444324 6.650604 5.852743 4.671236 46 H 6.403042 7.386573 7.277392 6.132011 4.910440 47 H 6.746428 7.898115 8.070773 7.123980 5.824480 48 H 7.806602 8.904815 8.910483 7.801289 6.525675 26 27 28 29 30 26 C 0.000000 27 C 1.395699 0.000000 28 C 2.408105 1.386664 0.000000 29 C 2.828466 2.432107 1.386621 0.000000 30 C 2.446318 2.789570 2.382596 1.390895 0.000000 31 C 1.395143 2.379492 2.719988 2.393898 1.385085 32 H 5.127957 5.025389 5.587027 6.200489 6.276196 33 H 3.342321 4.178442 4.580309 4.317735 3.498256 34 H 3.189655 3.604800 4.990818 5.874503 5.631600 35 H 2.729764 3.991547 4.940281 5.002869 4.066388 36 H 7.256298 8.304997 9.582359 9.978502 9.131811 37 H 8.385425 9.229626 10.592259 11.206953 10.531194 38 H 10.111853 10.738993 12.125629 12.921374 12.414489 39 H 8.164699 8.254980 9.559955 10.671194 10.609166 40 H 5.881701 6.155805 7.511974 8.505319 8.315657 41 H 2.149090 1.082549 2.147915 3.406735 3.871991 42 H 3.911981 3.407706 2.148647 1.083732 2.164159 43 H 3.413064 3.872976 3.380430 2.164303 1.083972 44 H 2.884864 4.166746 5.139655 5.204375 4.243616 45 H 3.452293 4.428915 5.663073 6.124734 5.460554 46 H 3.367138 3.678549 4.788580 5.529264 5.329825 47 H 4.012261 4.695237 5.621503 5.981866 5.465243 48 H 2.673257 3.131181 3.898688 4.278042 3.952909 31 32 33 34 35 31 C 0.000000 32 H 5.765169 0.000000 33 H 2.922911 4.161769 0.000000 34 H 4.428895 5.335130 5.232249 0.000000 35 H 2.808954 7.021334 4.431710 3.504513 0.000000 36 H 7.770973 9.369456 8.079717 5.293785 5.189842 37 H 9.150882 9.532575 9.189477 5.767544 6.831025 38 H 11.056760 10.484890 10.978269 7.137637 8.952292 39 H 9.440066 8.335173 9.792716 5.011962 8.070324 40 H 7.101277 7.106711 7.729053 2.715180 5.607558 41 H 3.368926 4.892836 4.870394 3.167910 4.476330 42 H 3.388127 6.873938 5.083069 6.928313 6.007379 43 H 2.136690 6.994736 3.767938 6.552548 4.549260 44 H 2.963958 5.170986 2.558831 3.554244 2.463747 45 H 4.146038 4.704797 3.727496 2.416112 3.245177 46 H 4.338187 7.416495 6.382818 2.592605 3.061124 47 H 4.487072 8.574036 6.703431 3.869926 2.512372 48 H 3.169139 7.585555 5.748936 3.684843 2.477259 36 37 38 39 40 36 H 0.000000 37 H 2.232385 0.000000 38 H 4.673146 2.455691 0.000000 39 H 6.325799 4.958794 4.305147 0.000000 40 H 4.797177 4.300704 4.958294 2.472669 0.000000 41 H 8.239424 8.928904 10.237547 7.435867 5.489135 42 H 11.039848 12.289478 13.997190 11.660949 9.534540 43 H 9.619965 11.153263 13.139000 11.558119 9.226612 44 H 5.561494 6.823265 8.796000 8.039744 5.805922 45 H 4.832159 5.592447 7.308149 6.366702 4.282687 46 H 5.850342 6.833151 8.405012 6.368040 4.053103 47 H 5.452685 6.919321 8.815471 7.554176 5.194797 48 H 6.739223 8.085619 9.890783 8.069676 5.696348 41 42 43 44 45 41 H 0.000000 42 H 4.290914 0.000000 43 H 4.955482 2.522955 0.000000 44 H 4.629138 6.213219 4.704377 0.000000 45 H 4.470628 7.182080 6.133187 1.771495 0.000000 46 H 3.474248 6.490440 6.182342 4.678283 4.364233 47 H 4.833467 6.898238 6.073714 4.791167 4.919825 48 H 3.439684 5.178124 4.688586 4.427602 4.788185 46 47 48 46 H 0.000000 47 H 1.773186 0.000000 48 H 1.771897 1.770456 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): 0.2418738 0.0696928 0.0645924 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 3124.7770924503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000373 -0.000186 0.000225 Rot= 1.000000 0.000005 0.000001 -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2840 1496. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774202 A.U. after 7 cycles NFock= 7 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 -0.000007714 -0.000025187 -0.000007557 2 9 -0.000003398 0.000008430 0.000013956 3 9 -0.000007069 0.000001513 -0.000000606 4 8 0.000001790 -0.000013527 0.000018384 5 7 0.000026985 -0.000018467 0.000011664 6 7 -0.000035402 -0.000011203 -0.000037118 7 7 0.000014835 -0.000027079 -0.000016279 8 7 0.000005954 -0.000009191 0.000003668 9 7 0.000000112 -0.000004607 -0.000000409 10 6 0.000008015 0.000032482 0.000018534 11 6 -0.000003271 0.000041519 0.000040782 12 6 -0.000015923 0.000002637 0.000000216 13 6 0.000013616 -0.000013761 -0.000005829 14 6 -0.000014439 -0.000014054 0.000003395 15 6 -0.000000187 -0.000001073 0.000001533 16 6 0.000020563 0.000034128 -0.000000231 17 6 0.000010990 0.000021937 0.000010047 18 6 -0.000006834 -0.000011644 -0.000010374 19 6 0.000008478 0.000006601 -0.000004205 20 6 0.000001120 -0.000002743 0.000002572 21 6 0.000002660 0.000001922 0.000002247 22 6 0.000001594 -0.000000874 0.000001538 23 6 -0.000001165 -0.000002916 -0.000003976 24 6 0.000004601 -0.000001431 -0.000001454 25 6 0.000002930 -0.000001988 0.000000083 26 6 -0.000010892 0.000010908 -0.000013712 27 6 -0.000001890 -0.000000128 -0.000013440 28 6 0.000004110 -0.000003056 -0.000002231 29 6 -0.000008558 0.000003402 0.000003755 30 6 -0.000000457 0.000004552 -0.000003779 31 6 0.000009935 -0.000008916 -0.000002675 32 1 -0.000000055 0.000001337 -0.000005644 33 1 0.000001580 -0.000013237 -0.000015483 34 1 -0.000002235 0.000006480 0.000004684 35 1 0.000002570 -0.000000232 0.000005547 36 1 0.000001682 0.000001717 0.000002045 37 1 0.000001326 0.000000641 -0.000000624 38 1 0.000002975 -0.000000941 -0.000000853 39 1 0.000000951 -0.000001333 -0.000001459 40 1 -0.000001098 -0.000001357 -0.000000268 41 1 -0.000003428 0.000005523 -0.000002698 42 1 -0.000001939 -0.000000086 -0.000000886 43 1 -0.000001875 0.000001061 0.000001232 44 1 -0.000005555 -0.000006829 -0.000000818 45 1 -0.000007586 0.000006065 0.000002505 46 1 -0.000002978 -0.000000690 -0.000000414 47 1 -0.000002351 0.000000604 0.000000857 48 1 -0.000003075 0.000003094 0.000003776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041519 RMS 0.000011037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034509 RMS 0.000007245 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 DE= -1.16D-07 DEPred=-1.78D-07 R= 6.51D-01 Trust test= 6.51D-01 RLast= 5.24D-03 DXMaxT set to 1.35D-01 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00234 0.00353 0.00657 0.00901 Eigenvalues --- 0.00959 0.01114 0.01234 0.01325 0.01632 Eigenvalues --- 0.01701 0.01813 0.01898 0.02046 0.02047 Eigenvalues --- 0.02122 0.02132 0.02141 0.02174 0.02177 Eigenvalues --- 0.02183 0.02205 0.02208 0.02218 0.02230 Eigenvalues --- 0.02240 0.02245 0.02256 0.02260 0.02324 Eigenvalues --- 0.02412 0.02432 0.02647 0.03273 0.03805 Eigenvalues --- 0.04404 0.04715 0.04887 0.05213 0.05555 Eigenvalues --- 0.05589 0.05633 0.05859 0.05971 0.06951 Eigenvalues --- 0.07512 0.07841 0.08533 0.09596 0.12547 Eigenvalues --- 0.14961 0.15816 0.15935 0.15977 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16035 0.16084 0.16335 0.17065 Eigenvalues --- 0.19303 0.19635 0.20767 0.22046 0.22271 Eigenvalues --- 0.22457 0.22906 0.23340 0.23617 0.23834 Eigenvalues --- 0.24238 0.24566 0.24838 0.24929 0.24996 Eigenvalues --- 0.25036 0.25288 0.25474 0.25763 0.26223 Eigenvalues --- 0.29418 0.29871 0.30233 0.30706 0.31578 Eigenvalues --- 0.32696 0.33792 0.34434 0.34454 0.34524 Eigenvalues --- 0.34593 0.34709 0.35047 0.35145 0.35259 Eigenvalues --- 0.35395 0.35438 0.35454 0.35489 0.35533 Eigenvalues --- 0.35819 0.35949 0.36140 0.36703 0.36762 Eigenvalues --- 0.39941 0.41433 0.41529 0.42289 0.42822 Eigenvalues --- 0.43428 0.44179 0.45079 0.45400 0.45806 Eigenvalues --- 0.46516 0.46692 0.46898 0.47156 0.47507 Eigenvalues --- 0.47697 0.48095 0.48852 0.50220 0.51617 Eigenvalues --- 0.52671 0.53704 0.53849 0.55523 0.58631 Eigenvalues --- 0.63209 0.66347 1.22445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 RFO step: Lambda=-1.27404031D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82591 0.36857 -0.17619 -0.01542 -0.02135 RFO-DIIS coefs: 0.00280 0.01569 Iteration 1 RMS(Cart)= 0.00039767 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29309 -0.00000 -0.00000 -0.00001 -0.00001 3.29307 R2 3.23613 -0.00000 0.00001 -0.00002 -0.00001 3.23612 R3 2.57148 0.00001 0.00001 0.00001 0.00002 2.57150 R4 2.54689 -0.00000 -0.00003 0.00001 -0.00002 2.54687 R5 2.66466 0.00001 -0.00003 0.00003 -0.00000 2.66466 R6 1.84064 0.00000 -0.00001 0.00001 0.00001 1.84065 R7 2.56775 -0.00003 -0.00001 -0.00004 -0.00005 2.56770 R8 2.55013 0.00001 0.00000 0.00002 0.00002 2.55014 R9 2.73214 0.00001 -0.00001 0.00003 0.00002 2.73216 R10 2.50713 0.00001 -0.00000 0.00001 0.00001 2.50714 R11 2.56880 -0.00002 0.00001 -0.00002 -0.00001 2.56879 R12 2.50008 0.00001 -0.00001 0.00000 -0.00000 2.50007 R13 2.47018 0.00001 0.00001 0.00001 0.00002 2.47020 R14 2.60586 0.00000 -0.00001 0.00001 0.00000 2.60587 R15 2.20950 0.00000 -0.00000 -0.00000 -0.00000 2.20950 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04439 -0.00000 -0.00000 0.00001 0.00000 2.04440 R18 2.93205 0.00001 0.00000 0.00001 0.00001 2.93206 R19 2.06352 0.00000 0.00001 -0.00001 -0.00000 2.06352 R20 2.06467 -0.00000 -0.00000 0.00000 0.00000 2.06467 R21 2.95511 0.00000 0.00002 -0.00000 0.00002 2.95513 R22 2.87125 0.00003 0.00002 0.00003 0.00004 2.87129 R23 2.88754 -0.00000 0.00001 -0.00001 -0.00001 2.88754 R24 2.83513 -0.00001 -0.00000 -0.00002 -0.00002 2.83511 R25 2.06834 -0.00000 -0.00002 0.00001 -0.00000 2.06834 R26 2.06457 -0.00000 0.00000 -0.00001 -0.00001 2.06457 R27 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.59907 -0.00000 -0.00000 -0.00000 -0.00000 2.59907 R30 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 0.00000 2.76594 R32 2.69065 -0.00000 -0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 -0.00000 0.00000 -0.00000 2.65364 R34 2.65238 0.00000 -0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 -0.00000 0.00001 0.00000 2.65414 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.04947 -0.00000 -0.00000 0.00000 0.00000 2.04947 R43 2.63749 0.00001 0.00000 0.00000 0.00000 2.63749 R44 2.63644 -0.00001 0.00001 -0.00001 -0.00001 2.63643 R45 2.62042 0.00000 -0.00000 0.00000 -0.00000 2.62042 R46 2.04572 -0.00001 0.00000 -0.00000 -0.00000 2.04572 R47 2.62033 0.00000 0.00001 -0.00000 0.00001 2.62034 R48 2.62841 -0.00000 -0.00001 -0.00000 -0.00001 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61743 0.00000 0.00000 0.00001 0.00001 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00001 0.00001 1.55983 A2 1.85509 -0.00001 0.00001 -0.00004 -0.00003 1.85506 A3 1.91534 -0.00001 -0.00002 0.00001 -0.00001 1.91533 A4 2.12269 -0.00001 0.00006 -0.00001 0.00004 2.12273 A5 2.23887 0.00001 -0.00002 0.00001 -0.00001 2.23887 A6 1.77477 0.00002 0.00002 0.00000 0.00003 1.77479 A7 1.77892 0.00000 -0.00000 0.00001 0.00001 1.77893 A8 1.95420 -0.00001 0.00000 -0.00002 -0.00001 1.95418 A9 2.02319 -0.00001 -0.00001 -0.00001 -0.00002 2.02317 A10 2.11345 0.00001 0.00001 0.00002 0.00003 2.11347 A11 2.14650 0.00000 0.00001 -0.00001 -0.00001 2.14649 A12 1.93248 0.00000 0.00001 -0.00002 -0.00000 1.93247 A13 2.13575 -0.00000 -0.00004 0.00001 -0.00003 2.13572 A14 2.21480 0.00000 0.00002 0.00001 0.00004 2.21484 A15 1.96953 0.00001 -0.00003 0.00004 0.00001 1.96955 A16 1.87627 0.00001 0.00002 0.00001 0.00004 1.87631 A17 1.88689 -0.00001 -0.00001 -0.00000 -0.00001 1.88688 A18 1.93297 -0.00001 0.00001 -0.00003 -0.00003 1.93295 A19 1.90464 -0.00000 -0.00001 0.00003 0.00001 1.90465 A20 1.89145 -0.00000 0.00003 -0.00006 -0.00003 1.89143 A21 1.91668 0.00000 -0.00004 0.00003 -0.00001 1.91667 A22 1.92634 -0.00001 -0.00004 0.00004 0.00000 1.92634 A23 1.86458 0.00002 -0.00003 0.00015 0.00011 1.86470 A24 1.90214 -0.00001 0.00009 -0.00016 -0.00007 1.90207 A25 1.92753 -0.00001 -0.00001 -0.00004 -0.00005 1.92748 A26 1.92653 0.00001 0.00002 -0.00001 0.00001 1.92654 A27 1.94039 0.00001 -0.00004 0.00006 0.00002 1.94041 A28 1.92527 -0.00002 -0.00000 -0.00004 -0.00004 1.92522 A29 1.87961 0.00000 0.00003 -0.00006 -0.00002 1.87959 A30 1.92355 0.00001 -0.00001 0.00007 0.00005 1.92360 A31 1.90477 -0.00000 0.00001 -0.00000 0.00001 1.90478 A32 1.88889 0.00000 0.00001 -0.00003 -0.00002 1.88887 A33 1.92533 0.00000 -0.00001 0.00003 0.00001 1.92535 A34 1.93252 -0.00000 0.00001 -0.00002 -0.00000 1.93252 A35 1.93141 -0.00001 -0.00000 -0.00003 -0.00003 1.93138 A36 1.89377 -0.00000 0.00000 0.00000 0.00001 1.89378 A37 1.89078 0.00000 -0.00000 0.00002 0.00001 1.89080 A38 1.88884 0.00000 0.00001 -0.00001 0.00000 1.88884 A39 1.98727 0.00000 -0.00000 0.00000 -0.00000 1.98727 A40 2.14090 -0.00002 0.00004 -0.00007 -0.00003 2.14087 A41 2.15501 0.00002 -0.00003 0.00007 0.00003 2.15504 A42 1.93217 0.00000 -0.00000 -0.00000 -0.00001 1.93217 A43 2.10187 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A44 2.24902 -0.00000 -0.00000 0.00001 0.00001 2.24903 A45 1.99128 0.00000 0.00000 0.00001 0.00001 1.99129 A46 2.08859 0.00001 -0.00000 0.00002 0.00002 2.08861 A47 2.20329 -0.00001 0.00000 -0.00003 -0.00003 2.20326 A48 2.11570 -0.00001 -0.00000 -0.00001 -0.00001 2.11569 A49 2.09696 0.00001 0.00001 -0.00000 0.00001 2.09697 A50 2.07052 0.00000 -0.00000 0.00001 0.00001 2.07053 A51 2.11132 -0.00000 0.00000 -0.00001 -0.00000 2.11132 A52 2.09692 -0.00000 -0.00001 0.00000 -0.00001 2.09692 A53 2.07489 0.00000 0.00001 0.00000 0.00001 2.07490 A54 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A55 2.10032 0.00000 0.00001 -0.00000 0.00000 2.10032 A56 2.09047 0.00000 -0.00001 0.00001 -0.00000 2.09047 A57 2.09634 -0.00000 0.00000 -0.00001 -0.00001 2.09632 A58 2.09806 -0.00000 0.00000 0.00000 0.00001 2.09807 A59 2.08879 0.00000 -0.00001 0.00001 0.00000 2.08879 A60 2.09272 -0.00000 0.00001 -0.00001 -0.00000 2.09272 A61 2.09034 0.00000 -0.00001 0.00000 -0.00000 2.09034 A62 2.10012 0.00000 0.00000 0.00001 0.00001 2.10012 A63 2.11063 -0.00000 -0.00000 0.00000 -0.00000 2.11063 A64 2.08054 -0.00000 -0.00000 -0.00000 -0.00001 2.08054 A65 2.09200 0.00000 0.00001 0.00000 0.00001 2.09201 A66 2.10569 0.00003 -0.00003 0.00007 0.00004 2.10573 A67 2.13533 -0.00003 0.00003 -0.00006 -0.00003 2.13530 A68 2.04191 -0.00001 -0.00001 -0.00000 -0.00001 2.04190 A69 2.09225 0.00000 0.00001 -0.00000 0.00001 2.09225 A70 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08973 A71 2.10120 -0.00000 -0.00001 0.00001 -0.00000 2.10120 A72 2.06931 0.00000 0.00001 0.00000 0.00001 2.06933 A73 2.07480 -0.00000 0.00000 -0.00001 -0.00001 2.07480 A74 2.13907 -0.00000 -0.00001 0.00001 -0.00001 2.13906 A75 2.06201 0.00000 0.00001 -0.00000 0.00001 2.06201 A76 2.10085 -0.00000 -0.00001 -0.00000 -0.00002 2.10083 A77 2.12032 0.00000 0.00000 0.00001 0.00001 2.12033 A78 2.07983 -0.00000 -0.00000 -0.00000 -0.00001 2.07982 A79 2.12022 0.00000 0.00001 -0.00000 0.00001 2.12023 A80 2.08312 0.00000 -0.00001 0.00001 0.00000 2.08312 A81 2.07710 -0.00001 0.00002 -0.00002 0.00000 2.07711 A82 2.05450 0.00000 -0.00002 0.00001 -0.00001 2.05449 A83 2.15129 0.00001 0.00000 0.00001 0.00001 2.15130 A84 3.14113 -0.00001 -0.00016 0.00009 -0.00007 3.14107 A85 3.14182 0.00001 0.00060 -0.00035 0.00024 3.14207 D1 -0.00016 0.00001 0.00028 0.00005 0.00033 0.00017 D2 3.13699 0.00001 0.00018 0.00001 0.00019 3.13718 D3 0.00495 -0.00002 -0.00027 -0.00007 -0.00035 0.00460 D4 -3.12139 -0.00000 -0.00008 0.00003 -0.00005 -3.12145 D5 1.22833 -0.00001 0.00006 -0.00018 -0.00011 1.22821 D6 -0.86916 0.00001 -0.00000 -0.00003 -0.00003 -0.86919 D7 -2.96411 -0.00001 0.00001 -0.00013 -0.00011 -2.96422 D8 0.01025 0.00001 0.00000 -0.00003 -0.00003 0.01022 D9 3.04096 0.00001 0.00018 0.00000 0.00019 3.04115 D10 -0.01281 0.00001 0.00000 0.00021 0.00021 -0.01259 D11 -3.13608 -0.00001 0.00006 -0.00041 -0.00035 -3.13644 D12 -3.03408 0.00001 -0.00020 0.00018 -0.00003 -3.03411 D13 0.12583 -0.00001 -0.00015 -0.00045 -0.00059 0.12523 D14 -1.34710 0.00000 0.00003 0.00016 0.00020 -1.34690 D15 2.79961 0.00000 0.00003 0.00017 0.00020 2.79981 D16 0.76109 0.00001 -0.00001 0.00022 0.00021 0.76131 D17 1.66144 0.00000 0.00026 0.00020 0.00046 1.66190 D18 -0.47504 0.00000 0.00025 0.00021 0.00046 -0.47458 D19 -2.51356 0.00001 0.00021 0.00026 0.00048 -2.51308 D20 -0.00488 -0.00001 -0.00000 -0.00016 -0.00016 -0.00504 D21 3.12645 0.00000 0.00002 0.00007 0.00009 3.12654 D22 -0.00238 0.00002 0.00000 0.00028 0.00028 -0.00210 D23 -3.13350 -0.00000 -0.00002 0.00005 0.00003 -3.13347 D24 0.00897 -0.00001 -0.00000 -0.00028 -0.00028 0.00868 D25 3.13121 0.00001 -0.00007 0.00038 0.00031 3.13153 D26 -0.00470 -0.00001 -0.00020 -0.00001 -0.00021 -0.00491 D27 3.14137 -0.00000 -0.00010 0.00003 -0.00007 3.14130 D28 0.00872 -0.00000 -0.00002 -0.00005 -0.00007 0.00865 D29 -3.14016 0.00000 0.00008 -0.00006 0.00002 -3.14014 D30 1.22401 0.00000 -0.00023 -0.00006 -0.00030 1.22371 D31 -2.94706 -0.00001 -0.00025 -0.00009 -0.00034 -2.94740 D32 -0.82793 -0.00001 -0.00017 -0.00023 -0.00040 -0.82833 D33 -2.95481 0.00001 -0.00022 -0.00004 -0.00026 -2.95507 D34 -0.84269 -0.00000 -0.00024 -0.00007 -0.00031 -0.84300 D35 1.27644 -0.00000 -0.00015 -0.00021 -0.00036 1.27608 D36 -0.87403 0.00001 -0.00019 -0.00011 -0.00030 -0.87433 D37 1.23809 -0.00001 -0.00021 -0.00014 -0.00035 1.23774 D38 -2.92597 -0.00001 -0.00012 -0.00028 -0.00040 -2.92637 D39 -0.99406 -0.00001 0.00010 -0.00017 -0.00008 -0.99414 D40 1.14532 -0.00000 0.00005 -0.00007 -0.00002 1.14530 D41 -3.07991 -0.00001 0.00008 -0.00017 -0.00009 -3.07999 D42 -3.10026 -0.00000 0.00011 -0.00013 -0.00002 -3.10028 D43 -0.96089 0.00000 0.00007 -0.00003 0.00003 -0.96085 D44 1.09707 -0.00000 0.00010 -0.00013 -0.00003 1.09704 D45 1.06318 0.00001 0.00004 0.00003 0.00007 1.06326 D46 -3.08063 0.00002 -0.00000 0.00013 0.00013 -3.08050 D47 -1.02267 0.00001 0.00003 0.00003 0.00006 -1.02260 D48 0.01903 0.00000 -0.00006 0.00033 0.00027 0.01930 D49 -3.09744 0.00001 0.00001 0.00029 0.00030 -3.09714 D50 2.10278 0.00001 -0.00013 0.00043 0.00030 2.10308 D51 -1.01370 0.00002 -0.00006 0.00039 0.00033 -1.01337 D52 -2.07580 0.00000 -0.00001 0.00020 0.00019 -2.07560 D53 1.09092 0.00000 0.00007 0.00016 0.00022 1.09114 D54 1.02147 -0.00000 -0.00016 0.00012 -0.00004 1.02144 D55 3.11808 -0.00000 -0.00015 0.00013 -0.00002 3.11806 D56 -1.07069 -0.00001 -0.00014 0.00010 -0.00004 -1.07073 D57 -1.11889 0.00000 -0.00012 0.00008 -0.00004 -1.11893 D58 0.97771 0.00001 -0.00012 0.00010 -0.00002 0.97769 D59 3.07213 0.00000 -0.00010 0.00006 -0.00004 3.07209 D60 3.09226 0.00000 -0.00013 0.00009 -0.00004 3.09221 D61 -1.09432 0.00000 -0.00013 0.00010 -0.00003 -1.09435 D62 1.00010 -0.00000 -0.00011 0.00006 -0.00005 1.00005 D63 2.27941 -0.00000 -0.00017 0.00004 -0.00013 2.27928 D64 -0.86704 -0.00001 -0.00027 -0.00001 -0.00029 -0.86733 D65 -1.85455 0.00001 -0.00022 0.00013 -0.00009 -1.85464 D66 1.28218 -0.00000 -0.00033 0.00008 -0.00025 1.28193 D67 0.22717 0.00001 -0.00021 0.00014 -0.00007 0.22711 D68 -2.91928 -0.00000 -0.00032 0.00009 -0.00022 -2.91951 D69 -0.00872 0.00001 0.00023 0.00008 0.00031 -0.00841 D70 3.14072 0.00001 0.00012 0.00010 0.00022 3.14094 D71 3.11598 0.00000 0.00002 -0.00003 -0.00001 3.11597 D72 -0.01777 -0.00000 -0.00009 -0.00001 -0.00010 -0.01787 D73 3.00693 -0.00001 -0.00002 -0.00016 -0.00018 3.00675 D74 -0.13493 -0.00001 -0.00002 -0.00017 -0.00019 -0.13513 D75 -0.14291 -0.00000 0.00009 -0.00018 -0.00009 -0.14300 D76 2.99842 -0.00000 0.00009 -0.00019 -0.00010 2.99831 D77 3.13710 -0.00000 -0.00000 -0.00001 -0.00001 3.13709 D78 -0.01580 -0.00000 -0.00001 -0.00000 -0.00001 -0.01581 D79 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D80 3.12606 0.00000 -0.00001 0.00001 0.00001 3.12607 D81 -3.13849 0.00000 0.00000 0.00000 0.00001 -3.13848 D82 -0.00294 -0.00000 -0.00001 -0.00001 -0.00002 -0.00296 D83 0.00284 -0.00000 0.00000 -0.00001 -0.00001 0.00283 D84 3.13839 -0.00000 -0.00001 -0.00002 -0.00003 3.13836 D85 0.00274 0.00000 0.00001 0.00000 0.00001 0.00275 D86 3.13906 0.00000 -0.00000 0.00001 0.00001 3.13906 D87 -3.12768 0.00000 0.00001 -0.00001 0.00001 -3.12768 D88 0.00863 0.00000 0.00000 -0.00000 0.00000 0.00864 D89 3.14005 -0.00000 -0.00002 0.00001 -0.00002 3.14003 D90 0.00018 -0.00000 -0.00001 0.00000 -0.00001 0.00016 D91 0.00370 -0.00000 -0.00002 -0.00000 -0.00002 0.00369 D92 -3.13617 -0.00000 -0.00001 -0.00001 -0.00001 -3.13618 D93 -3.14141 0.00000 0.00003 -0.00001 0.00002 -3.14139 D94 0.00206 0.00000 0.00001 0.00001 0.00002 0.00208 D95 -0.00154 0.00000 0.00002 -0.00001 0.00001 -0.00153 D96 -3.14126 0.00000 0.00000 0.00002 0.00002 -3.14124 D97 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 D98 -3.13551 0.00000 -0.00000 0.00002 0.00002 -3.13549 D99 3.13971 -0.00000 0.00001 -0.00001 -0.00001 3.13970 D100 0.00420 0.00000 0.00001 -0.00000 0.00001 0.00422 D101 -3.12382 0.00000 0.00002 -0.00001 0.00001 -3.12382 D102 0.01448 0.00000 0.00004 -0.00005 -0.00000 0.01448 D103 -0.00605 -0.00000 -0.00005 0.00003 -0.00002 -0.00607 D104 3.13226 -0.00000 -0.00003 -0.00001 -0.00003 3.13223 D105 0.00824 0.00000 0.00008 -0.00006 0.00002 0.00826 D106 3.12343 -0.00000 0.00000 -0.00003 -0.00003 3.12340 D107 -3.10910 0.00001 0.00015 -0.00011 0.00005 -3.10905 D108 0.00609 0.00000 0.00007 -0.00007 -0.00000 0.00609 D109 -3.14104 0.00000 0.00002 0.00001 0.00002 -3.14102 D110 0.00119 0.00000 0.00000 0.00002 0.00003 0.00122 D111 0.00386 0.00000 -0.00001 0.00004 0.00004 0.00389 D112 -3.13709 0.00000 -0.00002 0.00006 0.00004 -3.13705 D113 -3.13696 0.00000 0.00002 -0.00002 -0.00000 -3.13697 D114 -0.00022 -0.00000 -0.00001 0.00002 0.00000 -0.00021 D115 0.00399 0.00000 0.00003 -0.00004 -0.00001 0.00398 D116 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D117 -0.00402 -0.00000 -0.00001 -0.00001 -0.00002 -0.00403 D118 3.13211 -0.00000 -0.00005 0.00004 -0.00000 3.13211 D119 -3.14070 -0.00000 0.00002 -0.00004 -0.00002 -3.14073 D120 -0.00458 -0.00000 -0.00002 0.00001 -0.00001 -0.00459 D121 3.11447 -0.00000 -0.00012 0.00009 -0.00003 3.11444 D122 -0.00104 0.00000 -0.00004 0.00006 0.00002 -0.00102 D123 -0.02177 -0.00000 -0.00008 0.00005 -0.00004 -0.02181 D124 -3.13728 0.00000 -0.00001 0.00002 0.00001 -3.13727 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001798 0.000006 NO RMS Displacement 0.000398 0.000004 NO Predicted change in Energy=-6.250892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889769 8.120606 6.737043 2 9 0 -1.798185 10.945326 2.997157 3 9 0 2.391141 9.339572 -0.057979 4 8 0 1.183724 8.321618 4.467598 5 7 0 1.089482 11.288576 4.951298 6 7 0 2.380084 11.056624 5.307387 7 7 0 2.208194 12.978744 4.098860 8 7 0 -0.464348 7.306512 6.529659 9 7 0 3.547458 3.960893 12.094706 10 6 0 2.998392 12.101593 4.772670 11 6 0 1.013261 12.426107 4.229284 12 6 0 0.044523 10.325866 5.218837 13 6 0 0.055944 9.133025 4.226670 14 6 0 -1.258682 8.306263 4.410116 15 6 0 -1.273366 7.082513 3.495205 16 6 0 -1.413401 7.885093 5.841727 17 6 0 -2.156051 7.391921 8.102059 18 6 0 -0.861799 7.022429 7.819184 19 6 0 2.795897 4.483462 11.367282 20 6 0 0.073487 6.373525 8.739238 21 6 0 -0.236345 6.213924 10.099547 22 6 0 0.649322 5.595048 10.963548 23 6 0 1.879960 5.119446 10.481908 24 6 0 2.202502 5.276119 9.125323 25 6 0 1.306997 5.895874 8.269843 26 6 0 0.171165 9.633475 2.796666 27 6 0 1.244101 9.247202 1.991939 28 6 0 1.344643 9.730330 0.696055 29 6 0 0.412054 10.598390 0.148809 30 6 0 -0.658797 10.996180 0.942292 31 6 0 -0.756683 10.511775 2.236217 32 1 0 4.065592 12.236378 4.884373 33 1 0 0.076325 12.806108 3.844389 34 1 0 1.022881 7.876050 5.318673 35 1 0 -2.099811 8.957310 4.152033 36 1 0 -2.712533 7.263817 9.019282 37 1 0 -1.177207 6.587019 10.491731 38 1 0 0.400527 5.479275 12.012957 39 1 0 3.152493 4.909020 8.751705 40 1 0 1.554554 6.011537 7.220295 41 1 0 1.995025 8.573858 2.385169 42 1 0 0.525970 10.954776 -0.868290 43 1 0 -1.414284 11.679773 0.572244 44 1 0 -0.909229 10.855852 5.175672 45 1 0 0.182818 9.947994 6.234617 46 1 0 -0.412012 6.443332 3.702864 47 1 0 -2.183466 6.497759 3.646387 48 1 0 -1.231905 7.385121 2.445707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812208 0.000000 3 F 8.691732 5.427961 0.000000 4 O 4.667348 4.235307 4.793217 0.000000 5 N 5.390673 3.503586 5.530442 3.007605 0.000000 6 N 6.199634 4.775718 5.633431 3.101093 1.358769 7 N 7.520022 4.625972 5.527780 4.782711 2.198825 8 N 2.566793 5.243917 7.462179 2.828193 4.556583 9 N 9.351238 12.653996 13.339977 9.098128 10.524488 10 C 7.374107 5.243715 5.597560 4.204081 2.082508 11 C 6.329285 3.408091 5.459475 4.114934 1.349478 12 C 3.972177 2.952146 5.858683 2.424695 1.445797 13 C 4.000524 2.869483 4.884058 1.410077 2.497937 14 C 2.847719 3.041738 5.861126 2.443131 3.834181 15 C 3.768277 3.929989 5.581043 2.918600 5.039268 16 C 1.742619 4.195791 7.169140 2.970495 4.317521 17 C 1.712481 6.230152 9.542354 5.022723 5.970319 18 C 2.547486 6.286326 8.831788 4.135842 5.498389 19 C 8.185030 11.529105 12.421039 8.058299 9.507170 20 C 3.980197 7.574697 9.568698 4.824376 6.287962 21 C 4.688553 8.675797 10.947543 6.178820 7.349448 22 C 6.063576 9.903492 11.769854 7.065206 8.291993 23 C 6.766187 10.173059 11.364857 6.849129 8.322900 24 C 6.302874 9.257421 10.043917 5.657506 7.403441 25 C 4.991167 7.933495 9.076731 4.511818 6.335716 26 C 5.213891 2.374761 3.628177 2.353351 2.867944 27 C 6.393287 3.626237 2.350829 2.643717 3.598460 28 C 7.550828 4.080276 1.347745 4.029256 4.538759 29 C 7.774721 3.621962 2.354606 4.942783 4.898895 30 C 6.842902 2.350162 3.612065 4.793323 4.383390 31 C 5.524959 1.360780 4.067701 3.679814 3.373931 32 H 8.291502 6.293829 5.968426 4.878955 3.124106 33 H 6.254525 2.773824 5.709967 4.661048 2.134160 34 H 4.168982 4.771615 5.737806 0.974028 3.432891 35 H 2.829555 2.318820 6.167575 3.359359 4.030536 36 H 2.444200 7.117270 10.618518 6.084208 6.870408 37 H 4.402549 8.691898 11.471967 6.698732 7.611762 38 H 6.755586 10.770176 12.828559 8.100910 9.170041 39 H 7.133167 9.698507 9.890398 5.820262 7.707000 40 H 4.943046 7.308764 8.046674 3.612663 5.762966 41 H 6.557854 4.515178 2.590791 2.249076 3.843790 42 H 8.805730 4.510373 2.596989 5.986473 5.856327 43 H 7.269764 2.562614 4.511650 5.761999 5.059446 44 H 3.720482 2.354608 6.370451 3.362166 2.057289 45 H 3.610065 3.924308 6.696539 2.601782 2.065456 46 H 4.261311 4.763135 5.512696 2.580534 5.223932 47 H 3.561552 4.511186 6.536457 3.916481 5.947009 48 H 4.658865 3.646894 4.818172 3.286387 5.186886 6 7 8 9 10 6 N 0.000000 7 N 2.276978 0.000000 8 N 4.862929 6.724989 0.000000 9 N 9.888369 12.126368 7.632660 0.000000 10 C 1.326720 1.359347 6.170119 10.962877 0.000000 11 C 2.214948 1.322982 5.803905 11.829914 2.083584 12 C 2.448814 3.601886 3.330721 10.003050 3.475286 13 C 3.204654 4.408862 2.985065 10.042291 4.215271 14 C 4.648676 5.826507 2.474456 10.051574 5.714774 15 C 5.694318 6.873951 3.148427 10.340999 6.713493 16 C 4.973394 6.488360 1.307176 8.894336 6.195617 17 C 6.466588 8.141550 2.311190 7.761649 7.735252 18 C 5.752709 7.664422 1.378966 6.862553 7.069670 19 C 8.949954 11.195765 6.480849 1.169217 10.077987 20 C 6.247352 8.349790 2.458043 5.398928 7.556421 21 C 7.298098 9.367326 3.740299 4.834663 8.573435 22 C 8.050870 10.201617 4.881469 3.514139 9.283330 23 C 7.891506 10.130132 5.089136 2.593051 9.088270 24 C 6.929820 9.197597 4.239347 3.515104 8.134256 25 C 6.046569 8.268996 2.855837 4.836671 7.321337 26 C 3.634336 4.127471 4.444532 11.403117 4.241392 27 C 3.944193 4.392379 5.222641 11.632558 4.354026 28 C 4.908725 4.782990 6.571018 12.964106 4.997656 29 C 5.540222 4.949254 7.233242 14.021112 5.507165 30 C 5.319070 4.702565 6.698517 13.840671 5.410061 31 C 4.423602 4.283209 5.365893 12.594820 4.802261 32 H 2.100404 2.148968 6.894265 10.988221 1.081462 33 H 3.241661 2.153933 6.143985 12.583891 3.145874 34 H 3.458060 5.378698 2.000677 8.222929 4.696379 35 H 5.080494 5.893528 3.324602 10.951798 6.021908 36 H 7.355154 9.004693 3.354755 7.717190 8.605373 37 H 7.714214 9.653180 4.089481 5.638132 8.975177 38 H 8.943720 11.051815 5.844088 3.495045 10.150159 39 H 7.088933 9.362751 4.875140 3.497227 8.221288 40 H 5.458353 7.662413 2.495977 5.651255 6.720440 41 H 3.853798 4.731300 4.983119 10.861151 4.376279 42 H 6.448806 5.621290 8.307840 15.036058 6.264861 43 H 6.099764 5.219837 7.451079 14.729803 6.106818 44 H 3.298065 3.922310 3.824789 10.736645 4.121138 45 H 2.629980 4.224814 2.735562 9.028113 3.834414 46 H 5.626078 7.052227 2.956110 9.605359 6.692627 47 H 6.660943 7.841848 3.452927 10.519185 7.715123 48 H 5.891996 6.771692 4.156199 11.299152 6.749465 11 12 13 14 15 11 C 0.000000 12 C 2.515688 0.000000 13 C 3.429410 1.551578 0.000000 14 C 4.708242 2.535974 1.563786 0.000000 15 C 5.858458 3.902188 2.550825 1.528019 0.000000 16 C 5.395320 2.910482 2.514899 1.500277 2.483930 17 C 7.098308 4.665140 4.789887 3.907908 4.700848 18 C 6.752998 4.300689 4.266501 3.664355 4.343938 19 C 10.826561 8.916676 8.950649 8.913785 9.234910 20 C 7.606354 5.292926 5.289464 4.924576 5.460454 21 C 8.637866 6.388136 6.564851 6.147575 6.741453 22 C 9.599278 7.466467 7.632490 7.344293 7.854007 23 C 9.655763 7.627290 7.652702 7.541454 7.912718 24 C 8.746875 6.739247 6.593955 6.587469 6.858787 25 C 7.684813 5.525152 5.328371 5.224000 5.555498 26 C 3.249664 2.522371 1.519420 2.531634 3.013641 27 C 3.894154 3.607682 2.533530 3.605117 3.644630 28 C 4.456538 4.743472 3.805622 4.753895 4.658342 29 C 4.511350 5.090632 4.347765 5.118978 5.138132 30 C 3.955349 4.385524 3.843090 4.429596 4.712945 31 C 3.281720 3.093948 2.554059 3.137215 3.689423 32 H 3.127597 4.464405 5.112792 6.634652 7.549608 33 H 1.081848 2.835793 3.692979 4.727673 5.890936 34 H 4.678663 2.639839 1.925468 2.493208 3.037678 35 H 4.661518 2.758475 2.164192 1.094517 2.151580 36 H 7.967112 5.605434 5.841878 4.944168 5.711348 37 H 8.838062 6.578374 6.874140 6.320481 7.014708 38 H 10.450813 8.353218 8.607839 8.279374 8.827479 39 H 9.029685 7.175155 6.921472 7.060391 7.207156 40 H 7.098300 4.989936 4.577260 4.590988 4.797960 41 H 4.382287 3.860526 2.732001 3.841695 3.760142 42 H 5.327994 6.138439 5.431235 6.169373 6.105090 43 H 4.452407 5.054899 4.690663 5.112146 5.449620 44 H 2.656562 1.091967 2.190958 2.684883 4.146643 45 H 3.294244 1.092576 2.170743 2.846402 4.223249 46 H 6.172692 4.192930 2.779893 2.165079 1.092523 47 H 6.760484 4.700099 3.506610 2.170068 1.092280 48 H 5.799437 4.238809 2.808123 2.169822 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226835 1.375366 0.000000 19 C 7.734406 6.606254 5.693337 0.000000 20 C 3.590438 2.532582 1.463672 4.229712 0.000000 21 C 4.723061 3.010466 2.498985 3.714315 1.404246 22 C 5.977640 4.391695 3.769340 2.450798 2.425936 23 C 6.326635 5.207419 4.269506 1.423834 2.805879 24 C 5.537464 4.951836 3.761056 2.450877 2.426122 25 C 4.153710 3.776110 2.485134 3.715623 1.403577 26 C 3.852283 6.211900 5.754152 10.337664 6.778715 27 C 4.872219 7.234409 6.583405 10.630068 7.426601 28 C 6.122879 8.518916 7.933479 11.979602 8.807768 29 C 6.565332 8.951581 8.558321 12.997276 9.579123 30 C 5.852585 8.154430 7.945034 12.768352 9.093820 31 C 4.508928 6.789685 6.584536 11.503813 7.752650 32 H 7.061839 8.516520 7.750972 10.185673 8.072790 33 H 5.515889 7.240489 7.080256 11.543675 8.083173 34 H 2.491814 4.252909 3.245496 7.158135 3.854763 35 H 2.115626 4.249272 4.327174 9.800157 5.695755 36 H 3.488637 1.080454 2.218945 6.601990 2.938188 37 H 4.833562 2.704909 2.726090 4.580076 2.163572 38 H 6.867487 5.048705 4.643546 2.673263 3.409380 39 H 6.178379 5.896395 4.631483 2.673855 3.409576 40 H 3.770864 4.056052 2.686881 4.590582 2.152157 41 H 4.903015 7.163187 6.332211 9.902075 6.993423 42 H 7.629445 10.017702 9.636466 14.026392 10.653507 43 H 6.493615 8.696782 8.632163 13.639844 9.852387 44 H 3.085973 4.702885 4.656774 9.626595 5.809991 45 H 2.637771 3.935881 3.487264 7.939366 4.365995 46 H 2.766981 4.826429 4.181119 8.536690 5.060202 47 H 2.708728 4.544589 4.408437 9.405512 5.571930 48 H 3.437421 5.731354 5.398406 10.209667 6.506606 21 22 23 24 25 21 C 0.000000 22 C 1.383441 0.000000 23 C 2.413054 1.404510 0.000000 24 C 2.788649 2.427583 1.403175 0.000000 25 C 2.414720 2.789100 2.413370 1.384873 0.000000 26 C 8.074123 9.123349 9.075207 7.947628 6.724243 27 C 8.782130 9.704729 9.461620 8.220292 7.116702 28 C 10.163184 11.090783 10.830962 9.572277 8.489214 29 C 10.893170 11.918402 11.787557 10.588205 9.426865 30 C 10.339428 11.459013 11.488497 10.385959 9.141689 31 C 8.976315 10.115204 10.199045 9.144870 7.872100 32 H 9.053986 9.629877 9.314510 8.360740 7.698912 33 H 9.092945 10.149391 10.314772 9.439790 8.297622 34 H 5.215848 6.099765 5.915441 4.758333 3.565280 35 H 6.809669 8.078321 8.404468 7.536225 6.159147 36 H 2.898405 4.226940 5.275281 5.302807 4.311559 37 H 1.085463 2.131390 3.391186 3.874012 3.403782 38 H 2.146265 1.084694 2.159238 3.409811 3.873776 39 H 3.873457 3.410096 2.158059 1.084820 2.147540 40 H 3.396817 3.873610 3.397033 2.142384 1.084534 41 H 8.370181 9.180023 8.803600 7.506518 6.501875 42 H 11.972896 12.989776 12.833992 11.615946 10.474157 43 H 11.046834 12.217264 12.332533 11.280208 10.005593 44 H 6.800354 7.975252 8.297112 7.511061 6.251954 45 H 5.390423 6.444265 6.650913 5.853352 4.671788 46 H 6.403206 7.386715 7.277448 6.131977 4.910398 47 H 6.746489 7.898128 8.070658 7.123753 5.824255 48 H 7.806671 8.904886 8.910528 7.801303 6.525676 26 27 28 29 30 26 C 0.000000 27 C 1.395702 0.000000 28 C 2.408111 1.386664 0.000000 29 C 2.828469 2.432106 1.386624 0.000000 30 C 2.446325 2.789570 2.382599 1.390889 0.000000 31 C 1.395140 2.379486 2.719986 2.393893 1.385090 32 H 5.128370 5.026147 5.588009 6.201364 6.276778 33 H 3.342502 4.178646 4.580507 4.317876 3.498344 34 H 3.189747 3.605018 4.991041 5.874670 5.631693 35 H 2.729753 3.991465 4.940204 5.002841 4.066443 36 H 7.256166 8.304958 9.582300 9.978363 9.131601 37 H 8.385286 9.229614 10.592233 11.206823 10.530966 38 H 10.111874 10.739166 12.125803 12.921435 12.414428 39 H 8.165249 8.255678 9.560694 10.671868 10.609731 40 H 5.882236 6.156429 7.512603 8.505907 8.316184 41 H 2.149089 1.082547 2.147913 3.406734 3.871990 42 H 3.911985 3.407701 2.148642 1.083733 2.164161 43 H 3.413068 3.872976 3.380434 2.164301 1.083972 44 H 2.884636 4.166622 5.139427 5.203982 4.243102 45 H 3.452327 4.429193 5.663293 6.124755 5.460377 46 H 3.367240 3.678541 4.788643 5.529457 5.330112 47 H 4.012360 4.695195 5.621524 5.982053 5.465578 48 H 2.673364 3.131111 3.898703 4.278252 3.953285 31 32 33 34 35 31 C 0.000000 32 H 5.765529 0.000000 33 H 2.923027 4.161780 0.000000 34 H 4.428931 5.334713 5.232108 0.000000 35 H 2.809040 7.021453 4.432095 3.504480 0.000000 36 H 7.770750 9.368394 8.079247 5.293643 5.189746 37 H 9.150631 9.531247 9.188883 5.767366 6.830903 38 H 11.056664 10.483694 10.977845 7.137597 8.952236 39 H 9.440556 8.335477 9.793292 5.012407 8.070460 40 H 7.101760 7.107073 7.729689 2.715741 5.607690 41 H 3.368917 4.893600 4.870593 3.168193 4.476218 42 H 3.388128 6.874922 5.083203 6.928491 6.007349 43 H 2.136695 6.995234 3.767954 6.552608 4.549356 44 H 2.963453 5.171030 2.558736 3.554254 2.463694 45 H 4.145807 4.704869 3.727378 2.416116 3.244843 46 H 4.338442 7.416487 6.383057 2.592766 3.061127 47 H 4.487383 8.574093 6.703814 3.869998 2.512382 48 H 3.169493 7.585859 5.749337 3.684970 2.477214 36 37 38 39 40 36 H 0.000000 37 H 2.232349 0.000000 38 H 4.673095 2.455702 0.000000 39 H 6.325756 4.958797 4.305144 0.000000 40 H 4.797143 4.300696 4.958294 2.472685 0.000000 41 H 8.239464 8.928994 10.237830 7.436636 5.489804 42 H 11.039709 12.289352 13.997263 11.661650 9.535135 43 H 9.619697 11.152962 13.138859 11.558639 9.227106 44 H 5.561291 6.823139 8.796107 8.040548 5.806728 45 H 4.831379 5.591855 7.307945 6.367571 4.283563 46 H 5.850632 6.833365 8.405193 6.367936 4.052919 47 H 5.452958 6.919483 8.815544 7.553861 5.194422 48 H 6.739353 8.085695 9.890873 8.069674 5.696295 41 42 43 44 45 41 H 0.000000 42 H 4.290907 0.000000 43 H 4.955481 2.522964 0.000000 44 H 4.629157 6.212814 4.703773 0.000000 45 H 4.471084 7.182106 6.132883 1.771478 0.000000 46 H 3.474088 6.490638 6.182689 4.678325 4.364201 47 H 4.833285 6.898431 6.074147 4.791176 4.919589 48 H 3.439453 5.178333 4.689047 4.427506 4.788069 46 47 48 46 H 0.000000 47 H 1.773189 0.000000 48 H 1.771901 1.770456 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): 0.2418777 0.0696894 0.0645926 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 3124.7581916332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000041 0.000091 -0.000144 Rot= 1.000000 -0.000005 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 870. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2406 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2930 2730. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774208 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002091 0.000002974 0.000001751 2 9 -0.000005337 0.000001665 0.000001548 3 9 -0.000002320 -0.000000223 -0.000001955 4 8 -0.000004347 -0.000008130 0.000000847 5 7 0.000008169 0.000000245 0.000007962 6 7 -0.000019875 -0.000009904 -0.000013877 7 7 0.000006191 -0.000002686 0.000013189 8 7 0.000004232 0.000003880 0.000002408 9 7 0.000006264 0.000002756 0.000000085 10 6 0.000004029 0.000013014 -0.000007781 11 6 -0.000000392 0.000006844 0.000000460 12 6 -0.000006842 0.000000809 0.000006671 13 6 0.000009424 0.000002245 -0.000000208 14 6 -0.000008425 -0.000011588 -0.000000516 15 6 -0.000001459 0.000003513 0.000002406 16 6 0.000011814 -0.000000707 0.000000842 17 6 -0.000000761 -0.000001887 0.000000053 18 6 0.000001077 0.000001511 -0.000004657 19 6 -0.000002886 -0.000008311 -0.000005425 20 6 0.000001508 0.000000363 0.000001849 21 6 0.000001092 0.000000897 0.000001973 22 6 0.000002817 -0.000000170 0.000001664 23 6 0.000003747 0.000003570 -0.000002300 24 6 0.000004609 -0.000001365 -0.000000853 25 6 0.000002096 -0.000002942 -0.000001947 26 6 -0.000002685 0.000002550 0.000000016 27 6 -0.000003104 -0.000003080 -0.000007981 28 6 -0.000002084 -0.000000155 -0.000000239 29 6 -0.000005223 0.000000184 0.000000989 30 6 -0.000002342 0.000002400 0.000000918 31 6 0.000003902 -0.000000759 -0.000001748 32 1 -0.000000645 0.000000088 -0.000002924 33 1 0.000001800 -0.000004970 -0.000006095 34 1 0.000001030 0.000002875 0.000000945 35 1 -0.000000124 0.000002228 0.000002174 36 1 0.000002028 -0.000000749 0.000001547 37 1 0.000002455 0.000000141 -0.000000129 38 1 0.000003076 -0.000000364 -0.000000545 39 1 0.000001317 -0.000000607 -0.000001812 40 1 -0.000000422 -0.000000017 -0.000001080 41 1 -0.000001835 0.000001734 0.000000387 42 1 -0.000002516 0.000000601 0.000000056 43 1 -0.000001691 0.000001160 0.000001484 44 1 0.000004143 -0.000004117 0.000004705 45 1 -0.000004627 0.000003776 0.000002842 46 1 -0.000001316 -0.000001171 0.000000344 47 1 -0.000001267 0.000000669 0.000000647 48 1 -0.000002202 0.000001212 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019875 RMS 0.000004378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014537 RMS 0.000002908 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 DE= -6.53D-08 DEPred=-6.25D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.03D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00193 0.00242 0.00371 0.00664 0.00839 Eigenvalues --- 0.00979 0.01054 0.01209 0.01322 0.01621 Eigenvalues --- 0.01699 0.01814 0.01898 0.02038 0.02047 Eigenvalues --- 0.02121 0.02131 0.02133 0.02174 0.02177 Eigenvalues --- 0.02182 0.02205 0.02207 0.02217 0.02229 Eigenvalues --- 0.02242 0.02242 0.02257 0.02261 0.02303 Eigenvalues --- 0.02355 0.02454 0.02822 0.03410 0.04121 Eigenvalues --- 0.04427 0.04736 0.04988 0.05268 0.05482 Eigenvalues --- 0.05599 0.05635 0.05899 0.06261 0.06933 Eigenvalues --- 0.07632 0.07757 0.08537 0.09663 0.12554 Eigenvalues --- 0.15018 0.15821 0.15954 0.15982 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16014 0.16037 0.16091 0.16281 0.17165 Eigenvalues --- 0.19426 0.19680 0.20573 0.22045 0.22382 Eigenvalues --- 0.22719 0.22950 0.23351 0.23610 0.23843 Eigenvalues --- 0.24293 0.24583 0.24907 0.24938 0.25000 Eigenvalues --- 0.25032 0.25184 0.25391 0.25847 0.26234 Eigenvalues --- 0.29425 0.29867 0.30198 0.30780 0.31702 Eigenvalues --- 0.32705 0.33769 0.34308 0.34458 0.34529 Eigenvalues --- 0.34588 0.34742 0.34982 0.35231 0.35344 Eigenvalues --- 0.35395 0.35434 0.35464 0.35491 0.35535 Eigenvalues --- 0.35859 0.35956 0.36156 0.36678 0.37138 Eigenvalues --- 0.39916 0.41436 0.41565 0.42291 0.42822 Eigenvalues --- 0.43532 0.44341 0.45089 0.45434 0.45881 Eigenvalues --- 0.46496 0.46692 0.46919 0.47159 0.47597 Eigenvalues --- 0.47733 0.48179 0.48863 0.50173 0.51433 Eigenvalues --- 0.52575 0.53659 0.53860 0.55584 0.58253 Eigenvalues --- 0.63377 0.66415 1.22530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.24114848D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57305 -0.46461 -0.12015 0.04120 -0.05728 RFO-DIIS coefs: 0.03544 -0.02651 0.01885 Iteration 1 RMS(Cart)= 0.00032491 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29307 0.00000 -0.00001 0.00001 0.00000 3.29307 R2 3.23612 -0.00000 -0.00000 -0.00000 -0.00000 3.23612 R3 2.57150 0.00000 0.00002 -0.00000 0.00002 2.57152 R4 2.54687 0.00000 -0.00002 0.00001 -0.00001 2.54686 R5 2.66466 0.00000 -0.00000 -0.00001 -0.00001 2.66465 R6 1.84065 -0.00000 0.00000 -0.00000 0.00000 1.84065 R7 2.56770 -0.00001 -0.00004 -0.00001 -0.00005 2.56765 R8 2.55014 0.00000 0.00002 0.00000 0.00002 2.55017 R9 2.73216 0.00000 0.00001 -0.00000 0.00001 2.73216 R10 2.50714 0.00001 0.00000 0.00001 0.00002 2.50716 R11 2.56879 -0.00001 -0.00000 -0.00002 -0.00002 2.56877 R12 2.50007 0.00000 -0.00001 0.00001 -0.00000 2.50007 R13 2.47020 0.00000 0.00002 -0.00001 0.00001 2.47021 R14 2.60587 -0.00000 0.00000 -0.00000 -0.00000 2.60587 R15 2.20950 0.00000 -0.00000 -0.00000 -0.00000 2.20950 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04440 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93206 0.00001 0.00002 0.00001 0.00003 2.93208 R19 2.06352 -0.00001 -0.00000 -0.00001 -0.00002 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95513 -0.00000 -0.00001 0.00002 0.00000 2.95513 R22 2.87129 0.00001 0.00003 0.00000 0.00003 2.87132 R23 2.88754 -0.00000 0.00001 -0.00002 -0.00001 2.88753 R24 2.83511 -0.00001 -0.00001 -0.00000 -0.00001 2.83510 R25 2.06834 0.00000 0.00000 0.00001 0.00001 2.06834 R26 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 0.00000 2.06411 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.59907 0.00000 -0.00001 0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 -0.00000 0.00000 -0.00000 2.65364 R34 2.65238 0.00000 -0.00001 0.00000 -0.00000 2.65237 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R36 2.05123 -0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 -0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.65162 0.00000 -0.00000 -0.00000 -0.00000 2.65161 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 0.00000 -0.00000 2.05001 R42 2.04947 -0.00000 -0.00000 0.00000 0.00000 2.04947 R43 2.63749 0.00000 0.00000 0.00001 0.00001 2.63750 R44 2.63643 0.00000 -0.00001 0.00001 -0.00000 2.63643 R45 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00001 -0.00001 0.00000 2.62034 R48 2.62840 -0.00000 -0.00001 0.00000 -0.00001 2.62839 R49 2.04796 0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00001 -0.00000 0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 A1 1.55983 -0.00000 0.00000 -0.00001 -0.00000 1.55983 A2 1.85506 -0.00000 -0.00003 0.00001 -0.00002 1.85504 A3 1.91533 -0.00000 0.00000 -0.00001 -0.00001 1.91532 A4 2.12273 -0.00001 0.00005 -0.00005 0.00000 2.12273 A5 2.23887 0.00001 -0.00004 0.00007 0.00002 2.23889 A6 1.77479 0.00001 0.00000 0.00002 0.00003 1.77482 A7 1.77893 0.00000 -0.00000 0.00001 0.00001 1.77894 A8 1.95418 -0.00000 -0.00001 -0.00001 -0.00001 1.95417 A9 2.02317 -0.00000 -0.00000 -0.00002 -0.00002 2.02315 A10 2.11347 0.00000 0.00001 0.00001 0.00002 2.11350 A11 2.14649 0.00000 -0.00001 0.00001 -0.00000 2.14649 A12 1.93247 -0.00000 -0.00000 -0.00000 -0.00000 1.93247 A13 2.13572 -0.00000 -0.00004 0.00002 -0.00002 2.13570 A14 2.21484 0.00000 0.00005 -0.00002 0.00003 2.21486 A15 1.96955 0.00000 -0.00001 0.00002 0.00001 1.96956 A16 1.87631 -0.00000 0.00000 0.00001 0.00001 1.87632 A17 1.88688 -0.00000 0.00002 -0.00002 0.00001 1.88689 A18 1.93295 0.00000 -0.00002 0.00002 0.00000 1.93295 A19 1.90465 -0.00000 0.00002 0.00001 0.00002 1.90468 A20 1.89143 -0.00000 -0.00001 -0.00004 -0.00005 1.89137 A21 1.91667 0.00000 -0.00000 0.00003 0.00003 1.91670 A22 1.92634 -0.00000 0.00002 -0.00005 -0.00002 1.92631 A23 1.86470 0.00000 0.00007 -0.00004 0.00003 1.86473 A24 1.90207 -0.00001 -0.00003 -0.00002 -0.00005 1.90203 A25 1.92748 0.00000 -0.00004 0.00005 0.00001 1.92749 A26 1.92654 0.00000 -0.00002 0.00002 0.00000 1.92655 A27 1.94041 0.00000 0.00002 0.00001 0.00002 1.94043 A28 1.92522 -0.00001 -0.00000 -0.00002 -0.00002 1.92520 A29 1.87959 0.00000 -0.00002 -0.00001 -0.00003 1.87956 A30 1.92360 0.00001 0.00003 0.00000 0.00003 1.92364 A31 1.90478 -0.00000 -0.00001 0.00001 0.00000 1.90478 A32 1.88887 0.00000 -0.00002 0.00001 -0.00001 1.88886 A33 1.92535 0.00000 0.00000 0.00000 0.00001 1.92535 A34 1.93252 0.00000 0.00000 0.00000 0.00001 1.93252 A35 1.93138 -0.00000 -0.00003 0.00000 -0.00002 1.93135 A36 1.89378 -0.00000 0.00001 -0.00001 0.00001 1.89378 A37 1.89080 0.00000 0.00001 -0.00000 0.00001 1.89081 A38 1.88884 0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98727 0.00000 -0.00000 0.00001 0.00001 1.98728 A40 2.14087 -0.00001 -0.00003 -0.00003 -0.00006 2.14081 A41 2.15504 0.00001 0.00003 0.00002 0.00005 2.15509 A42 1.93217 0.00000 -0.00000 0.00000 0.00000 1.93217 A43 2.10186 0.00000 -0.00001 0.00001 0.00000 2.10187 A44 2.24903 -0.00000 0.00001 -0.00001 -0.00000 2.24902 A45 1.99129 0.00000 0.00001 0.00000 0.00001 1.99130 A46 2.08861 0.00000 0.00002 0.00000 0.00002 2.08863 A47 2.20326 -0.00001 -0.00002 -0.00001 -0.00003 2.20323 A48 2.11569 -0.00000 -0.00001 -0.00000 -0.00001 2.11567 A49 2.09697 0.00000 0.00001 -0.00000 0.00001 2.09698 A50 2.07053 0.00000 0.00000 0.00000 0.00001 2.07053 A51 2.11132 -0.00000 0.00000 -0.00000 -0.00000 2.11131 A52 2.09692 -0.00000 -0.00001 0.00000 -0.00001 2.09691 A53 2.07490 0.00000 0.00001 0.00000 0.00001 2.07491 A54 2.09238 -0.00000 -0.00000 0.00000 -0.00000 2.09238 A55 2.10032 -0.00000 0.00001 -0.00000 0.00000 2.10032 A56 2.09047 0.00000 -0.00000 0.00000 -0.00000 2.09047 A57 2.09632 -0.00000 -0.00001 -0.00000 -0.00001 2.09631 A58 2.09807 -0.00000 0.00001 -0.00000 0.00001 2.09808 A59 2.08879 0.00000 0.00000 0.00000 0.00000 2.08880 A60 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A61 2.09034 0.00000 -0.00001 0.00000 -0.00000 2.09033 A62 2.10012 0.00000 0.00000 0.00000 0.00001 2.10013 A63 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11063 A64 2.08054 -0.00000 -0.00000 -0.00001 -0.00001 2.08053 A65 2.09201 0.00000 0.00001 0.00001 0.00001 2.09202 A66 2.10573 0.00000 0.00002 -0.00002 0.00000 2.10573 A67 2.13530 0.00000 -0.00002 0.00003 0.00001 2.13531 A68 2.04190 -0.00000 -0.00000 -0.00001 -0.00001 2.04189 A69 2.09225 0.00000 0.00000 0.00001 0.00001 2.09226 A70 2.08973 -0.00000 -0.00000 -0.00002 -0.00002 2.08971 A71 2.10120 0.00000 -0.00000 0.00001 0.00001 2.10121 A72 2.06933 0.00000 0.00001 0.00000 0.00001 2.06934 A73 2.07480 0.00000 -0.00000 0.00000 -0.00000 2.07479 A74 2.13906 -0.00000 -0.00001 -0.00000 -0.00001 2.13905 A75 2.06201 0.00000 0.00001 -0.00000 0.00000 2.06202 A76 2.10083 -0.00000 -0.00002 0.00000 -0.00001 2.10082 A77 2.12033 0.00000 0.00001 0.00000 0.00001 2.12034 A78 2.07982 0.00000 -0.00001 0.00001 -0.00000 2.07982 A79 2.12023 -0.00000 0.00001 -0.00000 0.00000 2.12023 A80 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A81 2.07711 0.00000 -0.00000 0.00002 0.00001 2.07712 A82 2.05449 -0.00000 -0.00000 -0.00001 -0.00002 2.05447 A83 2.15130 0.00000 0.00001 -0.00000 0.00001 2.15130 A84 3.14107 -0.00000 -0.00002 -0.00002 -0.00004 3.14102 A85 3.14207 -0.00001 -0.00006 -0.00010 -0.00016 3.14191 D1 0.00017 -0.00000 0.00011 -0.00006 0.00005 0.00021 D2 3.13718 0.00000 0.00000 0.00001 0.00002 3.13719 D3 0.00460 0.00000 -0.00012 0.00006 -0.00006 0.00454 D4 -3.12145 0.00000 0.00001 -0.00000 0.00001 -3.12143 D5 1.22821 -0.00001 -0.00016 -0.00014 -0.00030 1.22791 D6 -0.86919 0.00000 -0.00014 -0.00010 -0.00024 -0.86943 D7 -2.96422 -0.00000 -0.00018 -0.00008 -0.00026 -2.96448 D8 0.01022 0.00000 0.00005 0.00001 0.00006 0.01028 D9 3.04115 0.00000 0.00015 0.00001 0.00016 3.04131 D10 -0.01259 -0.00001 0.00008 -0.00026 -0.00018 -0.01277 D11 -3.13644 -0.00001 -0.00032 0.00000 -0.00032 -3.13676 D12 -3.03411 -0.00000 -0.00004 -0.00024 -0.00029 -3.03440 D13 0.12523 -0.00000 -0.00044 0.00002 -0.00043 0.12481 D14 -1.34690 0.00000 0.00019 0.00008 0.00027 -1.34663 D15 2.79981 0.00000 0.00022 0.00004 0.00026 2.80007 D16 0.76131 0.00000 0.00022 0.00009 0.00031 0.76162 D17 1.66190 0.00000 0.00032 0.00007 0.00039 1.66229 D18 -0.47458 -0.00000 0.00035 0.00003 0.00038 -0.47421 D19 -2.51308 0.00000 0.00035 0.00008 0.00043 -2.51265 D20 -0.00504 -0.00000 -0.00017 0.00024 0.00007 -0.00497 D21 3.12654 -0.00000 0.00004 -0.00006 -0.00002 3.12651 D22 -0.00210 -0.00000 0.00021 -0.00039 -0.00017 -0.00228 D23 -3.13347 -0.00000 0.00000 -0.00008 -0.00008 -3.13355 D24 0.00868 0.00000 -0.00016 0.00037 0.00020 0.00888 D25 3.13153 0.00000 0.00026 0.00009 0.00035 3.13188 D26 -0.00491 0.00000 -0.00007 0.00004 -0.00002 -0.00494 D27 3.14130 -0.00000 0.00004 -0.00003 0.00001 3.14131 D28 0.00865 -0.00000 -0.00003 0.00001 -0.00002 0.00863 D29 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D30 1.22371 0.00000 0.00008 -0.00003 0.00004 1.22375 D31 -2.94740 -0.00000 0.00009 -0.00009 0.00000 -2.94740 D32 -0.82833 -0.00000 0.00002 -0.00004 -0.00002 -0.82835 D33 -2.95507 0.00001 0.00006 0.00000 0.00006 -2.95501 D34 -0.84300 -0.00000 0.00007 -0.00005 0.00002 -0.84298 D35 1.27608 0.00000 0.00000 -0.00000 0.00000 1.27608 D36 -0.87433 0.00000 0.00004 -0.00003 0.00001 -0.87432 D37 1.23774 -0.00000 0.00005 -0.00008 -0.00003 1.23771 D38 -2.92637 -0.00000 -0.00002 -0.00004 -0.00005 -2.92642 D39 -0.99414 -0.00000 -0.00006 0.00007 0.00001 -0.99413 D40 1.14530 0.00000 -0.00001 0.00006 0.00005 1.14535 D41 -3.07999 -0.00000 -0.00005 0.00006 0.00001 -3.07999 D42 -3.10028 0.00000 -0.00006 0.00008 0.00002 -3.10027 D43 -0.96085 0.00000 -0.00001 0.00007 0.00006 -0.96079 D44 1.09704 0.00000 -0.00005 0.00006 0.00002 1.09706 D45 1.06326 -0.00000 0.00002 0.00001 0.00004 1.06329 D46 -3.08050 0.00000 0.00007 0.00000 0.00008 -3.08042 D47 -1.02260 -0.00000 0.00004 -0.00000 0.00003 -1.02257 D48 0.01930 -0.00000 0.00014 0.00010 0.00024 0.01954 D49 -3.09714 -0.00000 0.00017 0.00002 0.00019 -3.09695 D50 2.10308 0.00001 0.00016 0.00014 0.00030 2.10338 D51 -1.01337 0.00000 0.00018 0.00007 0.00025 -1.01311 D52 -2.07560 0.00000 0.00009 0.00016 0.00025 -2.07535 D53 1.09114 0.00000 0.00011 0.00009 0.00020 1.09134 D54 1.02144 -0.00000 -0.00008 0.00008 -0.00001 1.02143 D55 3.11806 -0.00000 -0.00007 0.00008 0.00001 3.11807 D56 -1.07073 -0.00000 -0.00008 0.00008 -0.00001 -1.07074 D57 -1.11893 0.00000 -0.00011 0.00009 -0.00002 -1.11895 D58 0.97769 0.00000 -0.00009 0.00009 -0.00000 0.97769 D59 3.07209 0.00000 -0.00011 0.00009 -0.00002 3.07207 D60 3.09221 0.00000 -0.00010 0.00008 -0.00002 3.09219 D61 -1.09435 0.00000 -0.00009 0.00008 -0.00001 -1.09435 D62 1.00005 -0.00000 -0.00010 0.00008 -0.00002 1.00002 D63 2.27928 -0.00000 0.00015 0.00002 0.00017 2.27945 D64 -0.86733 -0.00000 0.00004 0.00010 0.00014 -0.86720 D65 -1.85464 0.00000 0.00019 0.00002 0.00021 -1.85443 D66 1.28193 0.00000 0.00008 0.00010 0.00017 1.28210 D67 0.22711 0.00000 0.00019 0.00003 0.00022 0.22733 D68 -2.91951 0.00000 0.00008 0.00011 0.00019 -2.91932 D69 -0.00841 -0.00000 0.00011 -0.00005 0.00006 -0.00836 D70 3.14094 -0.00000 0.00008 -0.00005 0.00003 3.14097 D71 3.11597 -0.00000 -0.00004 0.00002 -0.00002 3.11595 D72 -0.01787 -0.00000 -0.00006 0.00002 -0.00005 -0.01791 D73 3.00675 -0.00000 -0.00016 -0.00016 -0.00031 3.00643 D74 -0.13513 -0.00000 -0.00017 -0.00016 -0.00033 -0.13546 D75 -0.14300 -0.00000 -0.00013 -0.00016 -0.00029 -0.14328 D76 2.99831 -0.00000 -0.00014 -0.00017 -0.00031 2.99801 D77 3.13709 -0.00000 -0.00000 -0.00002 -0.00002 3.13707 D78 -0.01581 -0.00000 -0.00001 -0.00002 -0.00003 -0.01584 D79 -0.00422 0.00000 0.00001 -0.00001 -0.00000 -0.00422 D80 3.12607 -0.00000 0.00000 -0.00002 -0.00001 3.12605 D81 -3.13848 0.00000 0.00000 0.00002 0.00002 -3.13846 D82 -0.00296 0.00000 -0.00001 0.00002 0.00000 -0.00295 D83 0.00283 0.00000 -0.00001 0.00001 0.00000 0.00283 D84 3.13836 -0.00000 -0.00003 0.00001 -0.00001 3.13834 D85 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D86 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12768 -0.00000 0.00000 0.00001 0.00001 -3.12767 D88 0.00864 0.00000 0.00000 0.00001 0.00001 0.00865 D89 3.14003 0.00000 -0.00001 0.00001 0.00001 3.14003 D90 0.00016 0.00000 -0.00000 0.00001 0.00000 0.00017 D91 0.00369 0.00000 -0.00001 0.00001 0.00000 0.00369 D92 -3.13618 0.00000 -0.00001 0.00001 0.00000 -3.13618 D93 -3.14139 -0.00000 0.00001 -0.00001 -0.00000 -3.14140 D94 0.00208 -0.00000 0.00001 -0.00001 0.00000 0.00209 D95 -0.00153 -0.00000 0.00000 -0.00001 -0.00000 -0.00153 D96 -3.14124 0.00000 0.00001 -0.00001 0.00001 -3.14124 D97 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D98 -3.13549 0.00000 0.00002 -0.00000 0.00002 -3.13547 D99 3.13970 -0.00000 -0.00000 -0.00000 -0.00001 3.13969 D100 0.00422 0.00000 0.00001 -0.00001 0.00001 0.00422 D101 -3.12382 -0.00000 0.00001 -0.00004 -0.00002 -3.12384 D102 0.01448 -0.00000 0.00000 -0.00007 -0.00007 0.01441 D103 -0.00607 0.00000 -0.00001 0.00003 0.00002 -0.00604 D104 3.13223 -0.00000 -0.00002 0.00000 -0.00002 3.13220 D105 0.00826 -0.00000 -0.00002 -0.00003 -0.00005 0.00821 D106 3.12340 -0.00000 -0.00001 0.00000 -0.00001 3.12339 D107 -3.10905 -0.00000 0.00000 -0.00010 -0.00010 -3.10915 D108 0.00609 -0.00000 0.00001 -0.00007 -0.00006 0.00604 D109 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D110 0.00122 0.00000 0.00000 0.00001 0.00001 0.00123 D111 0.00389 0.00000 0.00001 0.00003 0.00005 0.00394 D112 -3.13705 0.00000 0.00002 0.00004 0.00006 -3.13700 D113 -3.13697 0.00000 0.00001 -0.00001 -0.00001 -3.13697 D114 -0.00021 -0.00000 0.00002 -0.00002 -0.00001 -0.00022 D115 0.00398 -0.00000 0.00000 -0.00002 -0.00002 0.00396 D116 3.14073 -0.00000 0.00002 -0.00003 -0.00002 3.14071 D117 -0.00403 -0.00000 -0.00000 -0.00001 -0.00002 -0.00405 D118 3.13211 -0.00000 0.00001 0.00001 0.00002 3.13212 D119 -3.14073 -0.00000 -0.00002 -0.00000 -0.00002 -3.14074 D120 -0.00459 0.00000 -0.00000 0.00002 0.00002 -0.00457 D121 3.11444 0.00000 0.00001 0.00009 0.00010 3.11454 D122 -0.00102 0.00000 -0.00000 0.00006 0.00005 -0.00097 D123 -0.02181 0.00000 -0.00001 0.00007 0.00007 -0.02174 D124 -3.13727 0.00000 -0.00002 0.00004 0.00002 -3.13725 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001462 0.000006 NO RMS Displacement 0.000325 0.000004 NO Predicted change in Energy=-1.579826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889763 8.120237 6.736775 2 9 0 -1.797930 10.945675 2.997378 3 9 0 2.390694 9.339323 -0.058424 4 8 0 1.183771 8.321414 4.467367 5 7 0 1.089518 11.288394 4.951393 6 7 0 2.380158 11.056307 5.307156 7 7 0 2.208067 12.979018 4.099634 8 7 0 -0.464214 7.306450 6.529567 9 7 0 3.547399 3.961395 12.095142 10 6 0 2.998392 12.101530 4.772829 11 6 0 1.013183 12.426227 4.229846 12 6 0 0.044586 10.325624 5.218837 13 6 0 0.056014 9.132877 4.226536 14 6 0 -1.258616 8.306117 4.409971 15 6 0 -1.273376 7.082424 3.494993 16 6 0 -1.413294 7.884919 5.841572 17 6 0 -2.156031 7.391705 8.101861 18 6 0 -0.861728 7.022335 7.819065 19 6 0 2.795843 4.483751 11.367560 20 6 0 0.073546 6.373546 8.739216 21 6 0 -0.236250 6.214277 10.099571 22 6 0 0.649384 5.595492 10.963669 23 6 0 1.879950 5.119648 10.482077 24 6 0 2.202457 5.275990 9.125448 25 6 0 1.306982 5.895660 8.269871 26 6 0 0.171176 9.633472 2.796562 27 6 0 1.243911 9.247025 1.991644 28 6 0 1.344400 9.730253 0.695793 29 6 0 0.411949 10.598602 0.148767 30 6 0 -0.658700 10.996567 0.942429 31 6 0 -0.756549 10.512026 2.236309 32 1 0 4.065604 12.236293 4.884436 33 1 0 0.076214 12.806223 3.845027 34 1 0 1.023025 7.875969 5.318525 35 1 0 -2.099732 8.957213 4.151953 36 1 0 -2.712557 7.263532 9.019047 37 1 0 -1.177056 6.587576 10.491702 38 1 0 0.400625 5.479973 12.013113 39 1 0 3.152390 4.908696 8.751875 40 1 0 1.554490 6.011062 7.220282 41 1 0 1.994741 8.573495 2.384733 42 1 0 0.525831 10.955066 -0.868309 43 1 0 -1.414078 11.680373 0.572552 44 1 0 -0.909178 10.855581 5.175759 45 1 0 0.182869 9.947670 6.234590 46 1 0 -0.412030 6.443204 3.702567 47 1 0 -2.183489 6.497687 3.646174 48 1 0 -1.231960 7.385116 2.445519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812306 0.000000 3 F 8.691612 5.427971 0.000000 4 O 4.667372 4.235345 4.793285 0.000000 5 N 5.390685 3.503282 5.530842 3.007679 0.000000 6 N 6.199708 4.775326 5.633613 3.101004 1.358744 7 N 7.519982 4.625739 5.529031 4.783062 2.198830 8 N 2.566802 5.243960 7.462218 2.828193 4.556380 9 N 9.351210 12.653933 13.340511 9.098322 10.524222 10 C 7.374154 5.243370 5.598222 4.204216 2.082517 11 C 6.329236 3.407839 5.460383 4.115216 1.349489 12 C 3.972187 2.951984 5.858882 2.424728 1.445799 13 C 4.000543 2.869525 4.884080 1.410073 2.497960 14 C 2.847667 3.041964 5.861018 2.443109 3.834169 15 C 3.768144 3.930329 5.580841 2.918592 5.039301 16 C 1.742620 4.195904 7.169070 2.970473 4.317421 17 C 1.712479 6.230144 9.542336 5.022767 5.970195 18 C 2.547483 6.286314 8.831847 4.135886 5.498197 19 C 8.185006 11.529057 12.421507 8.058480 9.506940 20 C 3.980189 7.574661 9.568881 4.824467 6.287729 21 C 4.688519 8.675604 10.947676 6.178852 7.349017 22 C 6.063541 9.903312 11.770087 7.065278 8.291580 23 C 6.766165 10.173009 11.365240 6.849285 8.322660 24 C 6.302873 9.257519 10.044382 5.657742 7.403402 25 C 4.991172 7.933619 9.077100 4.512040 6.335706 26 C 5.213877 2.374780 3.628185 2.353387 2.867999 27 C 6.393214 3.626253 2.350832 2.643780 3.598769 28 C 7.550745 4.080292 1.347739 4.029317 4.539042 29 C 7.774667 3.621962 2.354601 4.942833 4.898993 30 C 6.842905 2.350159 3.612059 4.793362 4.383289 31 C 5.524984 1.360791 4.067699 3.679842 3.373781 32 H 8.291574 6.293466 5.969056 4.879056 3.124113 33 H 6.254414 2.773547 5.710792 4.661276 2.134159 34 H 4.169054 4.771646 5.737901 0.974028 3.432762 35 H 2.829484 2.319075 6.167431 3.359332 4.030486 36 H 2.444200 7.117248 10.618501 6.084265 6.870305 37 H 4.402487 8.691571 11.471970 6.698679 7.611180 38 H 6.755545 10.769913 12.828755 8.100950 9.169527 39 H 7.133179 9.698712 9.891006 5.820577 7.707117 40 H 4.943055 7.309039 8.047119 3.612991 5.763185 41 H 6.557751 4.515188 2.590808 2.249129 3.844197 42 H 8.805671 4.510375 2.596971 5.986522 5.856431 43 H 7.269791 2.562597 4.511645 5.762031 5.059238 44 H 3.720429 2.354430 6.370625 3.362180 2.057292 45 H 3.610092 3.924171 6.696760 2.601843 2.065465 46 H 4.261223 4.763429 5.512514 2.580537 5.223991 47 H 3.561364 4.511562 6.536213 3.916475 5.947020 48 H 4.658712 3.647253 4.817912 3.286378 5.186931 6 7 8 9 10 6 N 0.000000 7 N 2.276959 0.000000 8 N 4.862733 6.724856 0.000000 9 N 9.888224 12.125984 7.632697 0.000000 10 C 1.326729 1.359335 6.169973 10.962640 0.000000 11 C 2.214927 1.322981 5.803752 11.829561 2.083582 12 C 2.448795 3.601911 3.330511 10.002834 3.475304 13 C 3.204523 4.409108 2.985034 10.042358 4.215320 14 C 4.648566 5.826681 2.474489 10.051679 5.714801 15 C 5.694207 6.874290 3.148582 10.341337 6.713591 16 C 4.973287 6.488331 1.307179 8.894362 6.195562 17 C 6.466583 8.141329 2.311194 7.761599 7.735179 18 C 5.752603 7.664195 1.378965 6.862549 7.069534 19 C 8.949848 11.195436 6.480878 1.169217 10.077800 20 C 6.247218 8.349500 2.458057 5.398923 7.556239 21 C 7.297813 9.366731 3.740285 4.834645 8.573030 22 C 8.050603 10.201025 4.881468 3.514114 9.282934 23 C 7.891383 10.129804 5.089159 2.593052 9.088074 24 C 6.929862 9.197580 4.239398 3.515126 8.134297 25 C 6.046624 8.269026 2.855893 4.836688 7.321407 26 C 3.634164 4.127905 4.444556 11.403286 4.241473 27 C 3.944259 4.393289 5.222669 11.632911 4.354468 28 C 4.908756 4.783987 6.571060 12.964494 4.998086 29 C 5.540066 4.949927 7.233294 14.021393 5.507307 30 C 5.318747 4.702809 6.698574 13.840806 5.409920 31 C 4.423266 4.283337 5.365934 12.594893 4.802087 32 H 2.100425 2.148953 6.894132 10.988028 1.081461 33 H 3.241633 2.153945 6.143803 12.583502 3.145876 34 H 3.457816 5.378767 2.000714 8.223071 4.696300 35 H 5.080364 5.893622 3.324603 10.951828 6.021884 36 H 7.355204 9.004440 3.354757 7.717093 8.605320 37 H 7.713808 9.652363 4.089429 5.638113 8.974606 38 H 8.943372 11.051049 5.844078 3.494996 10.149637 39 H 7.089114 9.362969 4.875213 3.497263 8.221519 40 H 5.458597 7.662769 2.496054 5.651290 6.720765 41 H 3.854019 4.732338 4.983123 10.861595 4.376911 42 H 6.448655 5.621988 8.307898 15.036369 6.265012 43 H 6.099358 5.219839 7.451139 14.729866 6.106521 44 H 3.298073 3.922275 3.824542 10.736328 4.121146 45 H 2.630074 4.224753 2.735282 9.027825 3.834453 46 H 5.625988 7.052619 2.956324 9.605820 6.692764 47 H 6.660837 7.842132 3.453109 10.519550 7.715199 48 H 5.891860 6.772121 4.156330 11.299530 6.749579 11 12 13 14 15 11 C 0.000000 12 C 2.515714 0.000000 13 C 3.429627 1.551592 0.000000 14 C 4.708379 2.535944 1.563788 0.000000 15 C 5.858720 3.902180 2.550842 1.528014 0.000000 16 C 5.395269 2.910370 2.514877 1.500271 2.483950 17 C 7.098087 4.665021 4.789882 3.907884 4.700847 18 C 6.752766 4.300502 4.266487 3.664361 4.344038 19 C 10.826254 8.916485 8.950713 8.913875 9.235202 20 C 7.606069 5.292714 5.289470 4.924617 5.460639 21 C 8.637307 6.387770 6.564768 6.147566 6.741643 22 C 9.598732 7.466125 7.632440 7.344311 7.854240 23 C 9.655453 7.627086 7.652747 7.541529 7.912982 24 C 8.746838 6.739200 6.594098 6.587596 6.859055 25 C 7.684818 5.525128 5.328513 5.224120 5.555728 26 C 3.250040 2.522403 1.519435 2.531653 3.013700 27 C 3.894883 3.607843 2.533549 3.605032 3.644488 28 C 4.457299 4.743618 3.805646 4.753838 4.658248 29 C 4.511863 5.090686 4.347786 5.118997 5.138197 30 C 3.955532 4.385481 3.843112 4.429702 4.713165 31 C 3.281815 3.093871 2.554078 3.137342 3.689657 32 H 3.127593 4.464423 5.112811 6.634661 7.549678 33 H 1.081847 2.835793 3.693159 4.727779 5.891163 34 H 4.678694 2.639715 1.925453 2.493267 3.037834 35 H 4.661584 2.758421 2.164177 1.094520 2.151580 36 H 7.966869 5.605340 5.841883 4.944139 5.711323 37 H 8.837297 6.577880 6.873959 6.320402 7.014847 38 H 10.450116 8.352801 8.607744 8.279369 8.827712 39 H 9.029852 7.175229 6.921701 7.060565 7.207448 40 H 7.098597 4.990095 4.577519 4.591154 4.798169 41 H 4.383087 3.860727 2.731997 3.841538 3.759862 42 H 5.328510 6.138497 5.431256 6.169394 6.105155 43 H 4.452381 5.054801 4.690683 5.112294 5.449917 44 H 2.656530 1.091959 2.190965 2.684829 4.146605 45 H 3.294187 1.092577 2.170774 2.846368 4.223230 46 H 6.172991 4.192942 2.779919 2.165080 1.092523 47 H 6.760694 4.700074 3.506625 2.170068 1.092281 48 H 5.799768 4.238804 2.808126 2.169798 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429780 0.000000 18 C 2.226827 1.375364 0.000000 19 C 7.734425 6.606212 5.693334 0.000000 20 C 3.590444 2.532564 1.463674 4.229707 0.000000 21 C 4.723032 3.010437 2.498976 3.714312 1.404245 22 C 5.977625 4.391659 3.769333 2.450793 2.425932 23 C 6.326648 5.207380 4.269501 1.423835 2.805872 24 C 5.537510 4.951807 3.761061 2.450881 2.426121 25 C 4.153757 3.776088 2.485141 3.715625 1.403576 26 C 3.852281 6.211893 5.754170 10.337820 6.778775 27 C 4.872167 7.234402 6.583449 10.630384 7.426733 28 C 6.122840 8.518901 7.933526 11.979945 8.807906 29 C 6.565334 8.951560 8.558354 12.997526 9.579219 30 C 5.852637 8.154416 7.945053 12.768477 9.093865 31 C 4.508983 6.789673 6.584541 11.503884 7.752669 32 H 7.061790 8.516490 7.750871 10.185533 8.072648 33 H 5.515800 7.240205 7.079977 11.543328 8.082847 34 H 2.491848 4.252983 3.245564 7.158272 3.854856 35 H 2.115613 4.249207 4.327137 9.800178 5.695740 36 H 3.488633 1.080453 2.218941 6.601907 2.938154 37 H 4.833489 2.704875 2.726065 4.580080 2.163566 38 H 6.867459 5.048673 4.643539 2.673250 3.409378 39 H 6.178450 5.896370 4.631495 2.673857 3.409578 40 H 3.770932 4.056023 2.686880 4.590593 2.152150 41 H 4.902915 7.163176 6.332257 9.902472 6.993584 42 H 7.629450 10.017679 9.636502 14.026666 10.653611 43 H 6.493692 8.696762 8.632171 13.639905 9.852403 44 H 3.085818 4.702676 4.656512 9.626308 5.809700 45 H 2.637639 3.935748 3.487023 7.939108 4.365714 46 H 2.767023 4.826488 4.181290 8.537097 5.060482 47 H 2.708761 4.544577 4.408552 9.405822 5.572136 48 H 3.437421 5.731332 5.398489 10.209992 6.506785 21 22 23 24 25 21 C 0.000000 22 C 1.383441 0.000000 23 C 2.413054 1.404511 0.000000 24 C 2.788654 2.427586 1.403174 0.000000 25 C 2.414723 2.789101 2.413367 1.384874 0.000000 26 C 8.074084 9.123354 9.075332 7.947864 6.724463 27 C 8.782193 9.704864 9.461883 8.220650 7.117005 28 C 10.163246 11.090923 10.831244 9.572659 8.489532 29 C 10.893161 11.918456 11.787759 10.588528 9.427146 30 C 10.339342 11.458967 11.488594 10.386193 9.141912 31 C 8.976204 10.115126 10.199096 9.145055 7.872285 32 H 9.053632 9.629530 9.314359 8.360820 7.699012 33 H 9.092343 10.148804 10.314423 9.439712 8.297585 34 H 5.215879 6.099822 5.915564 4.758530 3.565487 35 H 6.809582 8.078259 8.404477 7.536304 6.159225 36 H 2.898372 4.226885 5.275208 5.302736 4.311501 37 H 1.085465 2.131400 3.391193 3.874018 3.403781 38 H 2.146266 1.084693 2.159238 3.409812 3.873776 39 H 3.873462 3.410096 2.158055 1.084820 2.147546 40 H 3.396815 3.873610 3.397035 2.142393 1.084534 41 H 8.370302 9.180230 8.803931 7.506925 6.502204 42 H 11.972896 12.989842 12.834212 11.616288 10.474451 43 H 11.046699 12.217158 12.332575 11.280402 10.005788 44 H 6.799886 7.974807 8.296817 7.510935 6.251857 45 H 5.389987 6.443855 6.650641 5.853237 4.671700 46 H 6.403512 7.387071 7.277825 6.132338 4.910710 47 H 6.746732 7.898408 8.070942 7.124009 5.824466 48 H 7.806844 8.905116 8.910813 7.801608 6.525932 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408122 1.386664 0.000000 29 C 2.828474 2.432102 1.386626 0.000000 30 C 2.446330 2.789566 2.382602 1.390887 0.000000 31 C 1.395140 2.379481 2.719990 2.393891 1.385091 32 H 5.128398 5.026522 5.588374 6.201435 6.276575 33 H 3.342850 4.179286 4.581218 4.318408 3.498575 34 H 3.189790 3.605097 4.991122 5.874738 5.631744 35 H 2.729732 3.991350 4.940109 5.002819 4.066519 36 H 7.256160 8.304955 9.582284 9.978332 9.131573 37 H 8.385129 9.229557 10.592166 11.206675 10.530740 38 H 10.111826 10.739258 12.125895 12.921425 12.414307 39 H 8.165592 8.256156 9.561208 10.672325 10.610091 40 H 5.882578 6.156832 7.513021 8.506307 8.316545 41 H 2.149080 1.082547 2.147918 3.406734 3.871985 42 H 3.911990 3.407694 2.148636 1.083734 2.164165 43 H 3.413071 3.872972 3.380437 2.164300 1.083972 44 H 2.884665 4.166753 5.139559 5.204043 4.243076 45 H 3.452375 4.429368 5.663452 6.124821 5.460347 46 H 3.367311 3.678425 4.788572 5.529536 5.330320 47 H 4.012410 4.695040 5.621408 5.982111 5.465815 48 H 2.673412 3.130918 3.898569 4.278318 3.953541 31 32 33 34 35 31 C 0.000000 32 H 5.765313 0.000000 33 H 2.923150 4.161781 0.000000 34 H 4.428966 5.334618 5.232118 0.000000 35 H 2.809142 7.021414 4.432135 3.504509 0.000000 36 H 7.770728 9.368395 8.078932 5.293724 5.189674 37 H 9.150390 9.530735 9.188065 5.767328 6.830733 38 H 11.056515 10.483223 10.977104 7.137625 8.952140 39 H 9.440854 8.335749 9.793413 5.012664 8.070598 40 H 7.102083 7.107417 7.729933 2.716066 5.607833 41 H 3.368907 4.894188 4.871262 3.168266 4.476049 42 H 3.388131 6.874999 5.083746 6.928561 6.007331 43 H 2.136695 6.994878 3.767971 6.552650 4.549487 44 H 2.963392 5.171043 2.558681 3.554135 2.463615 45 H 4.145751 4.704927 3.727293 2.415985 3.244787 46 H 4.338654 7.416596 6.383313 2.592974 3.061132 47 H 4.487627 8.574150 6.703986 3.870161 2.512389 48 H 3.169756 7.585936 5.749639 3.685113 2.477183 36 37 38 39 40 36 H 0.000000 37 H 2.232351 0.000000 38 H 4.673052 2.455719 0.000000 39 H 6.325681 4.958804 4.305141 0.000000 40 H 4.797075 4.300686 4.958295 2.472705 0.000000 41 H 8.239465 8.929004 10.238007 7.437163 5.490211 42 H 11.039673 12.289208 13.997263 11.662133 9.535546 43 H 9.619657 11.152681 13.138666 11.558960 9.227449 44 H 5.561102 6.822527 8.795576 8.040546 5.806815 45 H 4.831282 5.591299 7.307467 6.367577 4.283669 46 H 5.850669 6.833627 8.405558 6.368306 4.053181 47 H 5.452908 6.919700 8.815842 7.554117 5.194569 48 H 6.739305 8.085799 9.891095 8.070026 5.696552 41 42 43 44 45 41 H 0.000000 42 H 4.290905 0.000000 43 H 4.955476 2.522974 0.000000 44 H 4.629308 6.212882 4.703692 0.000000 45 H 4.471312 7.182175 6.132795 1.771438 0.000000 46 H 3.473812 6.490715 6.182963 4.678303 4.364209 47 H 4.832992 6.898492 6.074486 4.791111 4.919545 48 H 3.439119 5.178400 4.689393 4.427475 4.788056 46 47 48 46 H 0.000000 47 H 1.773194 0.000000 48 H 1.771907 1.770454 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): 0.2418752 0.0696880 0.0645928 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 3124.7446394247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000362 -0.000067 0.000038 Rot= 1.000000 0.000002 0.000004 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774210 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000006016 0.000004756 2 9 0.000000496 -0.000002150 -0.000000002 3 9 0.000001018 -0.000001735 -0.000003113 4 8 -0.000002321 -0.000003111 -0.000002099 5 7 0.000002902 0.000007251 -0.000013501 6 7 0.000001276 -0.000011674 -0.000002020 7 7 0.000004430 -0.000012977 -0.000019602 8 7 0.000001260 0.000004410 -0.000002054 9 7 0.000005270 -0.000003163 -0.000001880 10 6 -0.000005078 0.000013691 0.000014012 11 6 -0.000008522 0.000005840 0.000014009 12 6 0.000001512 -0.000005586 0.000000579 13 6 0.000003225 0.000008299 0.000002309 14 6 -0.000004939 -0.000004580 -0.000003132 15 6 -0.000001603 0.000004146 0.000002239 16 6 0.000005212 -0.000007663 0.000002477 17 6 -0.000004166 -0.000005709 -0.000000718 18 6 0.000003326 0.000004923 0.000000280 19 6 -0.000000676 0.000003145 -0.000001971 20 6 0.000001156 -0.000000290 -0.000000062 21 6 0.000000733 0.000001282 0.000001916 22 6 0.000002550 -0.000001498 0.000001841 23 6 0.000002479 -0.000001243 -0.000002249 24 6 0.000003616 -0.000001465 -0.000002367 25 6 0.000001684 -0.000001770 -0.000002064 26 6 -0.000000577 -0.000001174 0.000005907 27 6 -0.000001909 -0.000001070 -0.000002257 28 6 -0.000007255 0.000002112 0.000002997 29 6 -0.000002428 -0.000000421 -0.000000900 30 6 -0.000003202 0.000000077 0.000001844 31 6 -0.000004100 0.000000317 -0.000000558 32 1 -0.000000372 -0.000001529 -0.000001082 33 1 0.000000960 0.000003664 0.000003751 34 1 0.000001485 0.000000790 -0.000001404 35 1 -0.000001466 0.000001484 0.000000968 36 1 0.000002346 -0.000001315 0.000001763 37 1 0.000003709 -0.000000078 0.000000595 38 1 0.000002924 -0.000000273 -0.000000491 39 1 0.000001170 -0.000000489 -0.000002338 40 1 0.000000682 0.000000582 -0.000001624 41 1 -0.000001063 -0.000000499 -0.000000156 42 1 -0.000003409 0.000001202 0.000000395 43 1 -0.000001753 0.000000867 0.000001365 44 1 0.000003270 -0.000000077 0.000002273 45 1 -0.000000255 0.000001510 0.000000300 46 1 -0.000001258 -0.000000702 0.000000273 47 1 -0.000000843 0.000000882 0.000000960 48 1 -0.000001517 -0.000000251 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019602 RMS 0.000004224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011151 RMS 0.000002152 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 DE= -1.30D-08 DEPred=-1.58D-08 R= 8.23D-01 Trust test= 8.23D-01 RLast= 1.63D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00230 0.00371 0.00528 0.00774 Eigenvalues --- 0.00946 0.01055 0.01200 0.01326 0.01645 Eigenvalues --- 0.01703 0.01816 0.01902 0.02047 0.02053 Eigenvalues --- 0.02123 0.02133 0.02148 0.02174 0.02178 Eigenvalues --- 0.02181 0.02204 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02242 0.02251 0.02261 0.02316 Eigenvalues --- 0.02425 0.02466 0.03308 0.04118 0.04324 Eigenvalues --- 0.04701 0.04846 0.05033 0.05233 0.05448 Eigenvalues --- 0.05602 0.05640 0.05889 0.06074 0.06882 Eigenvalues --- 0.07573 0.07849 0.08523 0.09666 0.12529 Eigenvalues --- 0.15226 0.15823 0.15936 0.15982 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16028 0.16042 0.16092 0.16327 0.17186 Eigenvalues --- 0.19395 0.19730 0.20301 0.22039 0.22367 Eigenvalues --- 0.22790 0.22983 0.23424 0.23571 0.23908 Eigenvalues --- 0.24314 0.24594 0.24841 0.24937 0.24996 Eigenvalues --- 0.25065 0.25198 0.25718 0.26101 0.26340 Eigenvalues --- 0.29421 0.29852 0.30358 0.30737 0.31586 Eigenvalues --- 0.32982 0.33829 0.34441 0.34492 0.34577 Eigenvalues --- 0.34611 0.34744 0.34916 0.35229 0.35348 Eigenvalues --- 0.35395 0.35434 0.35465 0.35492 0.35535 Eigenvalues --- 0.35867 0.35956 0.36190 0.36704 0.37531 Eigenvalues --- 0.39814 0.41437 0.41606 0.42294 0.42877 Eigenvalues --- 0.43512 0.44294 0.45108 0.45491 0.45948 Eigenvalues --- 0.46503 0.46696 0.46927 0.47167 0.47614 Eigenvalues --- 0.47751 0.48232 0.48870 0.50344 0.51270 Eigenvalues --- 0.52611 0.53538 0.54012 0.55663 0.58122 Eigenvalues --- 0.63537 0.66431 1.22583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.96063068D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.42643 -0.33688 -0.05486 -0.03470 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019352 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29307 0.00000 -0.00000 0.00001 0.00000 3.29308 R2 3.23612 -0.00000 -0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00001 -0.00000 0.00001 2.57153 R4 2.54686 0.00000 -0.00001 0.00001 -0.00000 2.54686 R5 2.66465 0.00000 -0.00000 0.00000 -0.00000 2.66465 R6 1.84065 -0.00000 0.00000 -0.00000 -0.00000 1.84065 R7 2.56765 -0.00000 -0.00003 0.00001 -0.00002 2.56763 R8 2.55017 -0.00000 0.00001 -0.00001 0.00001 2.55017 R9 2.73216 0.00000 0.00000 -0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00001 0.00000 0.00001 2.50716 R11 2.56877 -0.00000 -0.00001 0.00000 -0.00001 2.56876 R12 2.50007 0.00000 -0.00000 0.00000 -0.00000 2.50007 R13 2.47021 -0.00001 0.00001 -0.00001 -0.00000 2.47021 R14 2.60587 -0.00000 -0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 -0.00000 0.00000 -0.00000 2.20950 R16 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 0.00000 2.04440 R18 2.93208 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06350 -0.00000 -0.00001 -0.00000 -0.00001 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R21 2.95513 0.00000 -0.00000 0.00000 -0.00000 2.95513 R22 2.87132 -0.00001 0.00002 -0.00002 -0.00001 2.87131 R23 2.88753 -0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83510 -0.00000 -0.00001 0.00001 -0.00000 2.83510 R25 2.06834 0.00000 0.00000 0.00000 0.00001 2.06835 R26 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 0.00000 2.06411 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 -0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 0.00000 2.69066 R33 2.65364 0.00000 -0.00000 0.00000 0.00000 2.65364 R34 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R35 2.61432 0.00000 -0.00000 0.00000 0.00000 2.61432 R36 2.05123 -0.00000 0.00000 -0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.65161 0.00000 -0.00000 0.00000 -0.00000 2.65161 R40 2.61703 -0.00000 0.00000 -0.00000 0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 0.00000 -0.00000 2.05001 R42 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R43 2.63750 0.00000 0.00000 -0.00000 0.00000 2.63750 R44 2.63643 -0.00000 -0.00000 -0.00000 -0.00000 2.63643 R45 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 -0.00000 0.00000 2.62035 R48 2.62839 0.00000 -0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 -0.00001 0.00001 -0.00000 1.85504 A3 1.91532 0.00000 -0.00000 0.00002 0.00001 1.91533 A4 2.12273 -0.00001 0.00001 -0.00001 0.00000 2.12273 A5 2.23889 0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.77482 -0.00000 0.00001 -0.00001 -0.00000 1.77481 A7 1.77894 0.00000 0.00000 0.00001 0.00001 1.77895 A8 1.95417 -0.00000 -0.00001 0.00000 -0.00001 1.95417 A9 2.02315 0.00000 -0.00001 0.00001 -0.00000 2.02315 A10 2.11350 -0.00000 0.00001 -0.00001 0.00000 2.11350 A11 2.14649 0.00000 -0.00000 0.00001 0.00000 2.14649 A12 1.93247 -0.00000 -0.00000 -0.00001 -0.00001 1.93245 A13 2.13570 0.00000 -0.00001 0.00002 0.00001 2.13571 A14 2.21486 -0.00000 0.00002 -0.00001 0.00001 2.21487 A15 1.96956 0.00001 0.00000 0.00003 0.00003 1.96958 A16 1.87632 -0.00000 0.00000 -0.00003 -0.00003 1.87629 A17 1.88689 -0.00000 0.00001 0.00001 0.00002 1.88691 A18 1.93295 0.00000 -0.00000 0.00000 -0.00000 1.93294 A19 1.90468 -0.00000 0.00002 -0.00001 0.00001 1.90469 A20 1.89137 -0.00000 -0.00002 0.00000 -0.00002 1.89135 A21 1.91670 -0.00000 0.00001 0.00002 0.00003 1.91673 A22 1.92631 0.00000 -0.00000 0.00000 0.00000 1.92631 A23 1.86473 -0.00000 0.00002 -0.00004 -0.00002 1.86471 A24 1.90203 -0.00000 -0.00002 0.00001 -0.00001 1.90202 A25 1.92749 0.00001 -0.00001 0.00002 0.00002 1.92751 A26 1.92655 -0.00000 -0.00000 -0.00002 -0.00002 1.92653 A27 1.94043 0.00000 0.00001 -0.00000 0.00001 1.94044 A28 1.92520 -0.00000 -0.00001 0.00001 0.00001 1.92521 A29 1.87956 0.00000 -0.00001 0.00000 -0.00001 1.87955 A30 1.92364 0.00000 0.00002 -0.00002 0.00000 1.92364 A31 1.90478 -0.00000 -0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 -0.00001 0.00001 -0.00000 1.88885 A33 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A34 1.93252 -0.00000 0.00000 -0.00000 0.00000 1.93252 A35 1.93135 0.00000 -0.00001 0.00001 -0.00000 1.93135 A36 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A37 1.89081 -0.00000 0.00001 -0.00000 0.00000 1.89081 A38 1.88884 -0.00000 -0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14081 0.00000 -0.00003 0.00001 -0.00002 2.14079 A41 2.15509 -0.00000 0.00003 -0.00001 0.00002 2.15511 A42 1.93217 -0.00000 -0.00000 -0.00000 -0.00000 1.93216 A43 2.10187 0.00000 -0.00000 0.00001 0.00001 2.10188 A44 2.24902 -0.00000 0.00000 -0.00000 -0.00000 2.24902 A45 1.99130 0.00000 0.00000 0.00000 0.00001 1.99131 A46 2.08863 -0.00000 0.00001 -0.00001 -0.00000 2.08863 A47 2.20323 0.00000 -0.00001 0.00001 -0.00001 2.20323 A48 2.11567 0.00000 -0.00001 0.00001 0.00000 2.11567 A49 2.09698 -0.00000 0.00000 -0.00001 -0.00001 2.09697 A50 2.07053 0.00000 0.00000 0.00000 0.00001 2.07054 A51 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A52 2.09691 0.00000 -0.00001 0.00000 -0.00000 2.09690 A53 2.07491 0.00000 0.00001 -0.00000 0.00001 2.07492 A54 2.09238 -0.00000 -0.00000 -0.00000 -0.00000 2.09238 A55 2.10032 -0.00000 0.00000 -0.00000 0.00000 2.10032 A56 2.09047 0.00000 -0.00000 0.00000 -0.00000 2.09047 A57 2.09631 -0.00000 -0.00001 0.00000 -0.00000 2.09631 A58 2.09808 -0.00000 0.00000 -0.00000 0.00000 2.09808 A59 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 A60 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A61 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A62 2.10013 0.00000 0.00000 -0.00000 0.00000 2.10013 A63 2.11063 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A64 2.08053 -0.00000 -0.00001 0.00000 -0.00000 2.08052 A65 2.09202 0.00000 0.00001 0.00000 0.00001 2.09202 A66 2.10573 -0.00000 0.00000 -0.00001 -0.00001 2.10573 A67 2.13531 0.00000 0.00000 0.00000 0.00001 2.13531 A68 2.04189 0.00000 -0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00001 -0.00000 0.00000 2.09226 A70 2.08971 -0.00000 -0.00001 0.00000 -0.00001 2.08970 A71 2.10121 0.00000 0.00000 0.00000 0.00001 2.10122 A72 2.06934 -0.00000 0.00001 -0.00001 0.00000 2.06934 A73 2.07479 0.00000 -0.00000 0.00000 0.00000 2.07479 A74 2.13905 0.00000 -0.00001 0.00000 -0.00000 2.13905 A75 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 A76 2.10082 0.00000 -0.00001 0.00001 -0.00000 2.10082 A77 2.12034 -0.00000 0.00001 -0.00000 0.00000 2.12034 A78 2.07982 -0.00000 -0.00000 0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 0.00000 2.12023 A80 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A81 2.07712 -0.00000 0.00001 -0.00001 0.00000 2.07712 A82 2.05447 0.00000 -0.00001 0.00001 -0.00000 2.05447 A83 2.15130 0.00000 0.00000 -0.00000 0.00000 2.15130 A84 3.14102 0.00000 -0.00002 0.00002 0.00001 3.14103 A85 3.14191 0.00000 -0.00007 0.00009 0.00002 3.14193 D1 0.00021 -0.00000 0.00002 -0.00007 -0.00005 0.00017 D2 3.13719 -0.00000 0.00001 -0.00005 -0.00004 3.13716 D3 0.00454 0.00000 -0.00003 0.00009 0.00006 0.00460 D4 -3.12143 0.00000 0.00001 0.00002 0.00003 -3.12140 D5 1.22791 -0.00000 -0.00013 0.00002 -0.00011 1.22780 D6 -0.86943 -0.00000 -0.00010 -0.00001 -0.00012 -0.86955 D7 -2.96448 0.00000 -0.00011 0.00004 -0.00008 -2.96456 D8 0.01028 0.00000 0.00001 -0.00002 -0.00001 0.01027 D9 3.04131 0.00000 0.00011 0.00004 0.00016 3.04147 D10 -0.01277 0.00001 -0.00005 0.00022 0.00017 -0.01260 D11 -3.13676 0.00000 -0.00018 0.00012 -0.00006 -3.13682 D12 -3.03440 0.00000 -0.00016 0.00015 -0.00001 -3.03441 D13 0.12481 0.00000 -0.00029 0.00005 -0.00025 0.12456 D14 -1.34663 0.00000 0.00008 0.00006 0.00014 -1.34649 D15 2.80007 -0.00000 0.00009 0.00006 0.00015 2.80022 D16 0.76162 0.00000 0.00011 0.00007 0.00018 0.76180 D17 1.66229 0.00000 0.00021 0.00014 0.00035 1.66263 D18 -0.47421 0.00000 0.00021 0.00014 0.00035 -0.47385 D19 -2.51265 0.00000 0.00023 0.00015 0.00039 -2.51226 D20 -0.00497 -0.00001 0.00003 -0.00018 -0.00015 -0.00512 D21 3.12651 0.00000 -0.00000 0.00005 0.00005 3.12656 D22 -0.00228 0.00001 -0.00006 0.00031 0.00025 -0.00202 D23 -3.13355 0.00000 -0.00003 0.00008 0.00005 -3.13350 D24 0.00888 -0.00001 0.00006 -0.00030 -0.00024 0.00864 D25 3.13188 -0.00001 0.00020 -0.00020 0.00001 3.13188 D26 -0.00494 0.00000 -0.00001 0.00003 0.00002 -0.00492 D27 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D28 0.00863 0.00000 -0.00001 0.00004 0.00002 0.00866 D29 -3.14014 -0.00000 -0.00000 -0.00001 -0.00001 -3.14014 D30 1.22375 -0.00000 -0.00002 0.00014 0.00012 1.22387 D31 -2.94740 0.00000 -0.00003 0.00017 0.00013 -2.94727 D32 -0.82835 -0.00000 -0.00005 0.00017 0.00011 -0.82823 D33 -2.95501 0.00000 -0.00002 0.00012 0.00010 -2.95491 D34 -0.84298 0.00000 -0.00003 0.00014 0.00011 -0.84286 D35 1.27608 -0.00000 -0.00005 0.00014 0.00009 1.27617 D36 -0.87432 -0.00000 -0.00004 0.00012 0.00007 -0.87425 D37 1.23771 0.00000 -0.00005 0.00014 0.00009 1.23780 D38 -2.92642 -0.00000 -0.00007 0.00014 0.00007 -2.92635 D39 -0.99413 0.00000 -0.00001 0.00003 0.00001 -0.99411 D40 1.14535 0.00000 0.00001 0.00001 0.00002 1.14537 D41 -3.07999 0.00000 -0.00001 0.00003 0.00002 -3.07997 D42 -3.10027 0.00000 -0.00001 -0.00001 -0.00002 -3.10029 D43 -0.96079 0.00000 0.00001 -0.00002 -0.00001 -0.96080 D44 1.09706 0.00000 -0.00001 -0.00001 -0.00001 1.09704 D45 1.06329 -0.00000 0.00001 -0.00003 -0.00003 1.06326 D46 -3.08042 -0.00000 0.00003 -0.00005 -0.00001 -3.08044 D47 -1.02257 -0.00000 0.00001 -0.00003 -0.00002 -1.02259 D48 0.01954 -0.00000 0.00011 -0.00004 0.00007 0.01962 D49 -3.09695 -0.00000 0.00009 -0.00008 0.00001 -3.09694 D50 2.10338 0.00000 0.00014 -0.00003 0.00011 2.10349 D51 -1.01311 -0.00000 0.00012 -0.00007 0.00005 -1.01307 D52 -2.07535 0.00000 0.00010 -0.00001 0.00010 -2.07526 D53 1.09134 -0.00000 0.00008 -0.00005 0.00003 1.09137 D54 1.02143 -0.00000 -0.00003 0.00002 -0.00001 1.02142 D55 3.11807 -0.00000 -0.00002 0.00001 -0.00001 3.11806 D56 -1.07074 -0.00000 -0.00003 0.00002 -0.00001 -1.07075 D57 -1.11895 0.00000 -0.00004 0.00001 -0.00002 -1.11897 D58 0.97769 0.00000 -0.00003 0.00000 -0.00002 0.97767 D59 3.07207 0.00000 -0.00004 0.00001 -0.00002 3.07205 D60 3.09219 0.00000 -0.00004 0.00002 -0.00002 3.09217 D61 -1.09435 -0.00000 -0.00003 0.00001 -0.00002 -1.09438 D62 1.00002 -0.00000 -0.00004 0.00001 -0.00002 1.00000 D63 2.27945 -0.00000 0.00008 0.00011 0.00019 2.27965 D64 -0.86720 0.00000 0.00006 0.00014 0.00020 -0.86699 D65 -1.85443 -0.00000 0.00010 0.00011 0.00021 -1.85422 D66 1.28210 0.00000 0.00008 0.00013 0.00022 1.28232 D67 0.22733 0.00000 0.00011 0.00010 0.00020 0.22753 D68 -2.91932 0.00000 0.00009 0.00012 0.00021 -2.91911 D69 -0.00836 -0.00000 0.00003 -0.00009 -0.00006 -0.00841 D70 3.14097 -0.00000 0.00002 -0.00004 -0.00002 3.14094 D71 3.11595 -0.00000 -0.00002 -0.00001 -0.00003 3.11592 D72 -0.01791 0.00000 -0.00003 0.00003 0.00000 -0.01791 D73 3.00643 -0.00000 -0.00016 -0.00006 -0.00022 3.00621 D74 -0.13546 -0.00000 -0.00017 -0.00006 -0.00023 -0.13569 D75 -0.14328 -0.00000 -0.00015 -0.00011 -0.00026 -0.14354 D76 2.99801 -0.00000 -0.00016 -0.00010 -0.00026 2.99775 D77 3.13707 -0.00000 -0.00001 -0.00001 -0.00002 3.13706 D78 -0.01584 -0.00000 -0.00002 -0.00002 -0.00003 -0.01587 D79 -0.00422 -0.00000 -0.00000 -0.00001 -0.00001 -0.00423 D80 3.12605 -0.00000 -0.00001 -0.00002 -0.00003 3.12602 D81 -3.13846 0.00000 0.00001 0.00001 0.00002 -3.13845 D82 -0.00295 0.00000 -0.00000 0.00001 0.00001 -0.00294 D83 0.00283 0.00000 -0.00000 0.00001 0.00001 0.00285 D84 3.13834 0.00000 -0.00001 0.00002 0.00001 3.13835 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D87 -3.12767 0.00000 0.00001 0.00001 0.00002 -3.12765 D88 0.00865 0.00000 0.00001 0.00001 0.00001 0.00866 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00369 0.00000 0.00000 0.00000 0.00001 0.00369 D92 -3.13618 0.00000 0.00000 0.00001 0.00001 -3.13617 D93 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14139 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14124 -0.00000 0.00000 -0.00001 -0.00000 -3.14124 D97 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00001 -0.00001 -0.00000 -3.13547 D99 3.13969 -0.00000 -0.00000 -0.00000 -0.00001 3.13969 D100 0.00422 -0.00000 0.00000 -0.00001 -0.00000 0.00422 D101 -3.12384 -0.00000 -0.00001 -0.00003 -0.00004 -3.12388 D102 0.01441 -0.00000 -0.00003 -0.00003 -0.00006 0.01435 D103 -0.00604 0.00000 0.00001 0.00001 0.00002 -0.00602 D104 3.13220 0.00000 -0.00001 0.00001 0.00000 3.13221 D105 0.00821 0.00000 -0.00003 0.00004 0.00000 0.00821 D106 3.12339 0.00000 -0.00001 0.00003 0.00003 3.12342 D107 -3.10915 -0.00000 -0.00005 -0.00001 -0.00006 -3.10921 D108 0.00604 -0.00000 -0.00003 -0.00001 -0.00004 0.00600 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00001 -0.00001 -0.00000 0.00123 D111 0.00394 -0.00000 0.00002 -0.00001 0.00001 0.00396 D112 -3.13700 -0.00000 0.00003 -0.00001 0.00002 -3.13698 D113 -3.13697 -0.00000 -0.00000 -0.00000 -0.00001 -3.13698 D114 -0.00022 -0.00000 0.00000 -0.00001 -0.00001 -0.00023 D115 0.00396 -0.00000 -0.00001 -0.00000 -0.00001 0.00395 D116 3.14071 -0.00000 -0.00000 -0.00001 -0.00001 3.14070 D117 -0.00405 0.00000 -0.00001 0.00000 -0.00000 -0.00405 D118 3.13212 0.00000 0.00001 -0.00001 0.00001 3.13213 D119 -3.14074 0.00000 -0.00001 0.00001 -0.00000 -3.14074 D120 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D121 3.11454 0.00000 0.00005 -0.00000 0.00005 3.11459 D122 -0.00097 0.00000 0.00002 0.00000 0.00003 -0.00094 D123 -0.02174 0.00000 0.00003 0.00001 0.00004 -0.02170 D124 -3.13725 0.00000 0.00000 0.00001 0.00002 -3.13724 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001199 0.000006 NO RMS Displacement 0.000194 0.000004 NO Predicted change in Energy=-8.319142D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889842 8.119981 6.736636 2 9 0 -1.797742 10.945824 2.997491 3 9 0 2.390542 9.339030 -0.058555 4 8 0 1.183790 8.321253 4.467266 5 7 0 1.089593 11.288348 4.951414 6 7 0 2.380295 11.056231 5.306890 7 7 0 2.207903 12.979216 4.099851 8 7 0 -0.464182 7.306483 6.529551 9 7 0 3.547421 3.961604 12.095226 10 6 0 2.998373 12.101668 4.772791 11 6 0 1.013046 12.426414 4.230251 12 6 0 0.044728 10.325513 5.218893 13 6 0 0.056083 9.132810 4.226528 14 6 0 -1.258598 8.306127 4.409938 15 6 0 -1.273470 7.082493 3.494887 16 6 0 -1.413289 7.884857 5.841515 17 6 0 -2.156131 7.391431 8.101725 18 6 0 -0.861752 7.022267 7.819008 19 6 0 2.795859 4.483929 11.367628 20 6 0 0.073536 6.373555 8.739196 21 6 0 -0.236224 6.214427 10.099576 22 6 0 0.649420 5.595695 10.963701 23 6 0 1.879957 5.119770 10.482112 24 6 0 2.202429 5.275980 9.125460 25 6 0 1.306945 5.895597 8.269854 26 6 0 0.171238 9.633443 2.796571 27 6 0 1.243873 9.246863 1.991583 28 6 0 1.344344 9.730085 0.695729 29 6 0 0.411969 10.598559 0.148769 30 6 0 -0.658586 10.996646 0.942497 31 6 0 -0.756423 10.512098 2.236374 32 1 0 4.065600 12.236447 4.884229 33 1 0 0.075994 12.806437 3.845662 34 1 0 1.023083 7.875837 5.318447 35 1 0 -2.099669 8.957306 4.151970 36 1 0 -2.712709 7.263118 9.018860 37 1 0 -1.176999 6.587811 10.491700 38 1 0 0.400697 5.480285 12.013167 39 1 0 3.152340 4.908624 8.751892 40 1 0 1.554418 6.010902 7.220246 41 1 0 1.994645 8.573245 2.384636 42 1 0 0.525841 10.955022 -0.868309 43 1 0 -1.413905 11.680546 0.572671 44 1 0 -0.909045 10.855454 5.175925 45 1 0 0.183084 9.947518 6.234621 46 1 0 -0.412157 6.443205 3.702393 47 1 0 -2.183615 6.497806 3.646059 48 1 0 -1.232069 7.385250 2.445430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812408 0.000000 3 F 8.691556 5.427976 0.000000 4 O 4.667443 4.235344 4.793243 0.000000 5 N 5.390868 3.503118 5.531013 3.007811 0.000000 6 N 6.200006 4.775092 5.633550 3.101081 1.358733 7 N 7.520093 4.625481 5.529616 4.783348 2.198821 8 N 2.566805 5.243914 7.462160 2.828177 4.556312 9 N 9.351200 12.653808 13.340519 9.098300 10.524074 10 C 7.374388 5.243127 5.598530 4.204474 2.082508 11 C 6.329286 3.407693 5.461070 4.115541 1.349493 12 C 3.972356 2.951967 5.858963 2.424760 1.445800 13 C 4.000617 2.869533 4.884072 1.410071 2.497988 14 C 2.847653 3.041986 5.860933 2.443107 3.834167 15 C 3.768020 3.930342 5.580671 2.918590 5.039320 16 C 1.742622 4.195926 7.169001 2.970492 4.317458 17 C 1.712479 6.230197 9.542303 5.022841 5.970355 18 C 2.547480 6.286286 8.831806 4.135913 5.498207 19 C 8.184995 11.528939 12.421510 8.058462 9.506800 20 C 3.980183 7.574596 9.568855 4.824477 6.287675 21 C 4.688517 8.675486 10.947632 6.178840 7.348879 22 C 6.063537 9.903181 11.770055 7.065259 8.291420 23 C 6.766154 10.172901 11.365232 6.849271 8.322538 24 C 6.302860 9.257456 10.044395 5.657745 7.403353 25 C 4.991158 7.933579 9.077103 4.512056 6.335696 26 C 5.213913 2.374783 3.628185 2.353365 2.868002 27 C 6.393198 3.626257 2.350832 2.643742 3.598898 28 C 7.550716 4.080298 1.347739 4.029277 4.539156 29 C 7.774657 3.621965 2.354602 4.942798 4.899019 30 C 6.842934 2.350161 3.612061 4.793337 4.383222 31 C 5.525039 1.360795 4.067699 3.679824 3.373689 32 H 8.291856 6.293192 5.969251 4.879286 3.124104 33 H 6.254341 2.773474 5.711651 4.661596 2.134166 34 H 4.169154 4.771657 5.737859 0.974028 3.432837 35 H 2.829484 2.319092 6.167352 3.359327 4.030417 36 H 2.444205 7.117329 10.618476 6.084353 6.870523 37 H 4.402486 8.691419 11.471897 6.698652 7.610995 38 H 6.755547 10.769756 12.828712 8.100922 9.169325 39 H 7.133164 9.698671 9.891047 5.820588 7.707103 40 H 4.943029 7.309041 8.047141 3.613029 5.763253 41 H 6.557710 4.515188 2.590818 2.249075 3.844380 42 H 8.805653 4.510380 2.596968 5.986484 5.856458 43 H 7.269833 2.562596 4.511647 5.762008 5.059121 44 H 3.720509 2.354469 6.370761 3.362191 2.057268 45 H 3.610371 3.924194 6.696805 2.601863 2.065479 46 H 4.261118 4.763434 5.512318 2.580531 5.224051 47 H 3.561162 4.511586 6.536026 3.916472 5.947027 48 H 4.658593 3.647252 4.817729 3.286381 5.186930 6 7 8 9 10 6 N 0.000000 7 N 2.276956 0.000000 8 N 4.862773 6.724833 0.000000 9 N 9.888246 12.125908 7.632687 0.000000 10 C 1.326733 1.359331 6.170032 10.962671 0.000000 11 C 2.214932 1.322980 5.803678 11.829366 2.083586 12 C 2.448789 3.601905 3.330369 10.002607 3.475306 13 C 3.204480 4.409219 2.984972 10.042271 4.215399 14 C 4.648563 5.826709 2.474499 10.051684 5.714858 15 C 5.694203 6.874393 3.148699 10.341507 6.713702 16 C 4.973401 6.488368 1.307178 8.894350 6.195679 17 C 6.466918 8.141445 2.311198 7.761589 7.735442 18 C 5.752779 7.664212 1.378963 6.862543 7.069676 19 C 8.949882 11.195363 6.480869 1.169217 10.077839 20 C 6.247345 8.349479 2.458053 5.398918 7.556344 21 C 7.297881 9.366580 3.740271 4.834645 8.573031 22 C 8.050646 10.200867 4.881454 3.514115 9.282922 23 C 7.891440 10.129743 5.089149 2.593052 9.088130 24 C 6.929965 9.197642 4.239398 3.515124 8.134450 25 C 6.046766 8.269117 2.855896 4.836686 7.321591 26 C 3.634001 4.128043 4.444507 11.403217 4.241494 27 C 3.944177 4.393701 5.222612 11.632879 4.354688 28 C 4.908631 4.784415 6.571004 12.964468 4.998265 29 C 5.539855 4.950148 7.233242 14.021343 5.507305 30 C 5.318485 4.702790 6.698528 13.840725 5.409767 31 C 4.423025 4.283275 5.365887 12.594800 4.801941 32 H 2.100430 2.148952 6.894240 10.988176 1.081461 33 H 3.241637 2.153950 6.143659 12.583210 3.145881 34 H 3.457900 5.378964 2.000723 8.223030 4.696506 35 H 5.080296 5.893527 3.324594 10.951802 6.021833 36 H 7.355618 9.004601 3.354759 7.717075 8.605645 37 H 7.713843 9.652116 4.089403 5.638120 8.974535 38 H 8.943385 11.050815 5.844061 3.494996 10.149565 39 H 7.089229 9.363114 4.875219 3.497258 8.221730 40 H 5.458786 7.662982 2.496064 5.651293 6.721047 41 H 3.854026 4.732866 4.983056 10.861579 4.377274 42 H 6.448436 5.622215 8.307846 15.036325 6.265000 43 H 6.099062 5.219678 7.451095 14.729768 6.106271 44 H 3.298063 3.922201 3.824317 10.736013 4.121102 45 H 2.630146 4.224728 2.735142 9.027547 3.834471 46 H 5.626030 7.052810 2.956481 9.606052 6.692957 47 H 6.660847 7.842196 3.453250 10.519768 7.715297 48 H 5.891794 6.772221 4.156429 11.299709 6.749656 11 12 13 14 15 11 C 0.000000 12 C 2.515718 0.000000 13 C 3.429813 1.551598 0.000000 14 C 4.708441 2.535939 1.563788 0.000000 15 C 5.858874 3.902181 2.550845 1.528012 0.000000 16 C 5.395277 2.910373 2.514881 1.500270 2.483949 17 C 7.098102 4.665120 4.789932 3.907880 4.700796 18 C 6.752692 4.300434 4.266465 3.664361 4.344095 19 C 10.826063 8.916264 8.950629 8.913880 9.235367 20 C 7.605943 5.292574 5.289420 4.924621 5.460750 21 C 8.637038 6.387568 6.564685 6.147555 6.741760 22 C 9.598453 7.465900 7.632348 7.344303 7.854378 23 C 9.655276 7.626880 7.652668 7.541531 7.913134 24 C 8.746794 6.739045 6.594048 6.587613 6.859206 25 C 7.684812 5.525008 5.328479 5.224138 5.555859 26 C 3.250348 2.522422 1.519432 2.531631 3.013665 27 C 3.895441 3.607903 2.533541 3.604967 3.644370 28 C 4.457890 4.743685 3.805640 4.753768 4.658109 29 C 4.512299 5.090735 4.347781 5.118945 5.138086 30 C 3.955745 4.385503 3.843111 4.429679 4.713107 31 C 3.281946 3.093877 2.554078 3.137334 3.689631 32 H 3.127597 4.464424 5.112862 6.634716 7.549780 33 H 1.081847 2.835793 3.693371 4.727825 5.891318 34 H 4.678892 2.639698 1.925450 2.493313 3.037914 35 H 4.661528 2.758397 2.164170 1.094524 2.151578 36 H 7.966910 5.605486 5.841952 4.944135 5.711244 37 H 8.836930 6.577654 6.873855 6.320372 7.014942 38 H 10.449759 8.352551 8.607638 8.279356 8.827853 39 H 9.029894 7.175098 6.921667 7.060593 7.207607 40 H 7.098728 4.990034 4.577517 4.591181 4.798287 41 H 4.383690 3.860782 2.731978 3.841457 3.759731 42 H 5.328946 6.138548 5.431251 6.169340 6.105037 43 H 4.452449 5.054810 4.690682 5.112283 5.449877 44 H 2.656435 1.091955 2.190965 2.684770 4.146556 45 H 3.294126 1.092578 2.170787 2.846415 4.223276 46 H 6.173218 4.192950 2.779917 2.165078 1.092523 47 H 6.760793 4.700071 3.506628 2.170068 1.092281 48 H 5.799954 4.238804 2.808134 2.169795 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429780 0.000000 18 C 2.226821 1.375365 0.000000 19 C 7.734414 6.606201 5.693328 0.000000 20 C 3.590437 2.532560 1.463673 4.229702 0.000000 21 C 4.723018 3.010447 2.498976 3.714311 1.404245 22 C 5.977610 4.391662 3.769330 2.450791 2.425929 23 C 6.326635 5.207369 4.269495 1.423836 2.805866 24 C 5.537504 4.951789 3.761056 2.450882 2.426119 25 C 4.153752 3.776067 2.485135 3.715625 1.403575 26 C 3.852268 6.211918 5.754145 10.337753 6.778733 27 C 4.872120 7.234396 6.583416 10.630353 7.426700 28 C 6.122787 8.518885 7.933488 11.979919 8.807872 29 C 6.565296 8.951554 8.558317 12.997477 9.579177 30 C 5.852623 8.154432 7.945022 12.768400 9.093817 31 C 4.508981 6.789705 6.584513 11.503796 7.752617 32 H 7.061937 8.516831 7.751090 10.185687 8.072847 33 H 5.515736 7.240079 7.079793 11.543040 8.082615 34 H 2.491905 4.253080 3.245611 7.158237 3.854869 35 H 2.115615 4.249202 4.327121 9.800154 5.695721 36 H 3.488634 1.080453 2.218940 6.601888 2.938145 37 H 4.833465 2.704901 2.726062 4.580084 2.163565 38 H 6.867444 5.048686 4.643539 2.673246 3.409376 39 H 6.178449 5.896348 4.631490 2.673858 3.409577 40 H 3.770927 4.055988 2.686867 4.590599 2.152147 41 H 4.902847 7.163152 6.332214 9.902454 6.993550 42 H 7.629409 10.017667 9.636464 14.026623 10.653571 43 H 6.493687 8.696784 8.632139 13.639813 9.852348 44 H 3.085728 4.702658 4.656334 9.625997 5.809457 45 H 2.637709 3.935935 3.486983 7.938838 4.365559 46 H 2.767033 4.826458 4.181383 8.537327 5.060646 47 H 2.708753 4.544478 4.408615 9.406034 5.572272 48 H 3.437418 5.731283 5.398540 10.210165 6.506890 21 22 23 24 25 21 C 0.000000 22 C 1.383441 0.000000 23 C 2.413054 1.404511 0.000000 24 C 2.788658 2.427588 1.403173 0.000000 25 C 2.414726 2.789102 2.413366 1.384875 0.000000 26 C 8.074006 9.123272 9.075269 7.947834 6.724445 27 C 8.782135 9.704808 9.461848 8.220641 7.116997 28 C 10.163187 11.090868 10.831213 9.572655 8.489527 29 C 10.893086 11.918381 11.787709 10.588511 9.427134 30 C 10.339251 11.458870 11.488522 10.386160 9.141891 31 C 8.976108 10.115021 10.199014 9.145012 7.872258 32 H 9.053742 9.629634 9.314527 8.361073 7.699286 33 H 9.091948 10.148404 10.314146 9.439586 8.297495 34 H 5.215873 6.099800 5.915536 4.758514 3.565491 35 H 6.809539 8.078218 8.404451 7.536299 6.159225 36 H 2.898392 4.226893 5.275189 5.302703 4.311466 37 H 1.085465 2.131405 3.391196 3.874022 3.403782 38 H 2.146267 1.084694 2.159238 3.409814 3.873778 39 H 3.873466 3.410098 2.158055 1.084820 2.147548 40 H 3.396816 3.873613 3.397037 2.142398 1.084535 41 H 8.370251 9.180185 8.803906 7.506919 6.502194 42 H 11.972822 12.989770 12.834167 11.616276 10.474441 43 H 11.046597 12.217047 12.332490 11.280360 10.005762 44 H 6.799570 7.974474 8.296519 7.510701 6.251655 45 H 5.389773 6.443604 6.650391 5.853031 4.671541 46 H 6.403689 7.387274 7.278039 6.132546 4.910895 47 H 6.746889 7.898594 8.071135 7.124189 5.824616 48 H 7.806951 8.905249 8.910968 7.801769 6.526069 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408122 1.386663 0.000000 29 C 2.828472 2.432100 1.386628 0.000000 30 C 2.446328 2.789566 2.382604 1.390887 0.000000 31 C 1.395138 2.379480 2.719991 2.393890 1.385091 32 H 5.128353 5.026645 5.588436 6.201313 6.276328 33 H 3.343284 4.179966 4.582000 4.319100 3.499045 34 H 3.189778 3.605064 4.991089 5.874713 5.631732 35 H 2.729705 3.991290 4.940042 5.002765 4.066491 36 H 7.256203 8.304963 9.582281 9.978341 9.131610 37 H 8.385024 9.229473 10.592077 11.206567 10.530615 38 H 10.111727 10.739189 12.125826 12.921331 12.414188 39 H 8.165583 8.256170 9.561229 10.672335 10.610082 40 H 5.882592 6.156849 7.513040 8.506325 8.316560 41 H 2.149075 1.082548 2.147924 3.406738 3.871986 42 H 3.911988 3.407691 2.148635 1.083734 2.164167 43 H 3.413068 3.872971 3.380440 2.164302 1.083972 44 H 2.884727 4.166852 5.139686 5.204169 4.243180 45 H 3.452387 4.429398 5.663491 6.124855 5.460372 46 H 3.367267 3.678288 4.788413 5.529412 5.330252 47 H 4.012379 4.694921 5.621261 5.981995 5.465760 48 H 2.673377 3.130794 3.898411 4.278185 3.953464 31 32 33 34 35 31 C 0.000000 32 H 5.765104 0.000000 33 H 2.923477 4.161787 0.000000 34 H 4.428960 5.334827 5.232293 0.000000 35 H 2.809128 7.021362 4.432059 3.504544 0.000000 36 H 7.770781 9.368813 8.078814 5.293829 5.189673 37 H 9.150263 9.530774 9.187552 5.767314 6.830666 38 H 11.056389 10.483272 10.976615 7.137598 8.952090 39 H 9.440833 8.336057 9.793388 5.012647 8.070608 40 H 7.102093 7.107771 7.729996 2.716088 5.607848 41 H 3.368903 4.894473 4.871933 3.168211 4.475979 42 H 3.388132 6.874855 5.084448 6.928534 6.007277 43 H 2.136694 6.994536 3.768275 6.552642 4.549472 44 H 2.963469 5.171008 2.558561 3.554089 2.463542 45 H 4.145770 4.704964 3.727199 2.415955 3.244830 46 H 4.338619 7.416785 6.383536 2.593063 3.061130 47 H 4.487609 8.574250 6.704066 3.870241 2.512396 48 H 3.169720 7.585984 5.749865 3.685189 2.477170 36 37 38 39 40 36 H 0.000000 37 H 2.232421 0.000000 38 H 4.673078 2.455728 0.000000 39 H 6.325639 4.958808 4.305142 0.000000 40 H 4.797023 4.300683 4.958298 2.472714 0.000000 41 H 8.239451 8.928929 10.237953 7.437181 5.490221 42 H 11.039677 12.289100 13.997171 11.662148 9.535565 43 H 9.619702 11.152543 13.138529 11.558944 9.227462 44 H 5.561136 6.822173 8.795211 8.040347 5.806684 45 H 4.831522 5.591080 7.307196 6.367385 4.283568 46 H 5.850608 6.833782 8.405766 6.368518 4.053343 47 H 5.452764 6.919840 8.816037 7.554300 5.194688 48 H 6.739228 8.085877 9.891228 8.070204 5.696684 41 42 43 44 45 41 H 0.000000 42 H 4.290908 0.000000 43 H 4.955476 2.522979 0.000000 44 H 4.629383 6.213016 4.703786 0.000000 45 H 4.471327 7.182211 6.132817 1.771421 0.000000 46 H 3.473651 6.490581 6.182912 4.678262 4.364252 47 H 4.832856 6.898365 6.074452 4.791046 4.919597 48 H 3.438999 5.178261 4.689335 4.427445 4.788094 46 47 48 46 H 0.000000 47 H 1.773195 0.000000 48 H 1.771909 1.770454 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): 0.2418668 0.0696882 0.0645935 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 3124.7381722527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000241 -0.000081 0.000051 Rot= 1.000000 0.000002 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2019 90. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2245 272. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774210 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001312 0.000001747 0.000003786 2 9 0.000003125 -0.000001920 0.000000166 3 9 0.000001634 -0.000001908 -0.000003542 4 8 -0.000001044 -0.000002211 0.000003932 5 7 -0.000006993 0.000012490 -0.000006638 6 7 0.000004809 -0.000002545 0.000008779 7 7 0.000000853 0.000009490 0.000008256 8 7 -0.000000320 0.000003089 -0.000003209 9 7 0.000005318 -0.000002537 -0.000001471 10 6 -0.000000982 -0.000004157 -0.000010614 11 6 -0.000001719 -0.000016504 -0.000009579 12 6 0.000002245 -0.000007366 0.000001213 13 6 0.000002129 0.000009287 0.000000794 14 6 -0.000005159 -0.000001877 -0.000002301 15 6 -0.000001252 0.000003009 0.000001712 16 6 0.000004750 -0.000002615 0.000002868 17 6 -0.000001569 -0.000001372 0.000000168 18 6 0.000001771 0.000001172 0.000001739 19 6 -0.000000838 0.000001999 -0.000003217 20 6 0.000000652 -0.000000515 -0.000000250 21 6 0.000000903 0.000001006 0.000001176 22 6 0.000002942 -0.000001585 0.000001726 23 6 0.000002172 -0.000000819 -0.000000512 24 6 0.000003674 -0.000001054 -0.000002900 25 6 0.000002524 -0.000001892 -0.000001863 26 6 -0.000000864 -0.000000431 0.000003854 27 6 -0.000000334 0.000000395 -0.000000922 28 6 -0.000008830 0.000003342 0.000003320 29 6 -0.000001489 -0.000000834 -0.000001040 30 6 -0.000003127 -0.000000301 0.000001649 31 6 -0.000006150 0.000001954 -0.000000085 32 1 -0.000000255 -0.000001417 -0.000001126 33 1 0.000001232 0.000004203 0.000004955 34 1 0.000000668 0.000001302 -0.000001464 35 1 -0.000000828 -0.000000259 0.000001640 36 1 0.000002796 -0.000000905 0.000002113 37 1 0.000003461 -0.000000195 0.000000485 38 1 0.000002936 -0.000000260 -0.000000591 39 1 0.000001213 -0.000000444 -0.000002312 40 1 0.000000911 0.000000100 -0.000001015 41 1 -0.000001663 -0.000000062 -0.000001976 42 1 -0.000003809 0.000001257 0.000000365 43 1 -0.000001828 0.000000722 0.000001015 44 1 0.000000392 -0.000000056 0.000000660 45 1 0.000000952 -0.000000072 -0.000000905 46 1 -0.000001419 -0.000000676 -0.000000011 47 1 -0.000000903 0.000000904 0.000001107 48 1 -0.000001375 -0.000000683 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016504 RMS 0.000003515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007589 RMS 0.000001617 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 DE= -5.72D-09 DEPred=-8.32D-09 R= 6.88D-01 Trust test= 6.88D-01 RLast= 1.20D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00224 0.00370 0.00510 0.00786 Eigenvalues --- 0.00952 0.01055 0.01193 0.01344 0.01645 Eigenvalues --- 0.01699 0.01817 0.01904 0.02047 0.02056 Eigenvalues --- 0.02123 0.02133 0.02146 0.02174 0.02178 Eigenvalues --- 0.02185 0.02206 0.02209 0.02219 0.02231 Eigenvalues --- 0.02239 0.02243 0.02252 0.02261 0.02377 Eigenvalues --- 0.02466 0.02542 0.03324 0.04166 0.04344 Eigenvalues --- 0.04693 0.04856 0.05204 0.05430 0.05600 Eigenvalues --- 0.05635 0.05890 0.06053 0.06708 0.07116 Eigenvalues --- 0.07622 0.07939 0.08544 0.09661 0.12525 Eigenvalues --- 0.15155 0.15827 0.15905 0.15980 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16015 Eigenvalues --- 0.16033 0.16043 0.16098 0.16354 0.17209 Eigenvalues --- 0.19209 0.19759 0.20225 0.22031 0.22320 Eigenvalues --- 0.22795 0.23002 0.23420 0.23534 0.23872 Eigenvalues --- 0.24300 0.24546 0.24744 0.24946 0.24998 Eigenvalues --- 0.25057 0.25271 0.25756 0.25970 0.26890 Eigenvalues --- 0.29419 0.29909 0.30421 0.30818 0.31556 Eigenvalues --- 0.33103 0.34010 0.34439 0.34486 0.34560 Eigenvalues --- 0.34605 0.34820 0.34892 0.35267 0.35367 Eigenvalues --- 0.35396 0.35436 0.35469 0.35491 0.35534 Eigenvalues --- 0.35861 0.35953 0.36294 0.36788 0.37489 Eigenvalues --- 0.39813 0.41441 0.41592 0.42305 0.42888 Eigenvalues --- 0.43441 0.44312 0.45145 0.45528 0.46044 Eigenvalues --- 0.46505 0.46710 0.46926 0.47181 0.47631 Eigenvalues --- 0.47808 0.48272 0.48875 0.50502 0.51232 Eigenvalues --- 0.52616 0.53476 0.54125 0.55526 0.58260 Eigenvalues --- 0.63438 0.66214 1.22593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.63104900D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11141 -0.11141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004983 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 3.29308 0.00000 0.00000 0.00001 0.00001 3.29309 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57153 -0.00000 0.00000 -0.00001 -0.00001 2.57152 R4 2.54686 0.00001 -0.00000 0.00001 0.00001 2.54687 R5 2.66465 0.00000 -0.00000 0.00000 0.00000 2.66465 R6 1.84065 -0.00000 -0.00000 -0.00000 -0.00000 1.84065 R7 2.56763 0.00000 -0.00000 0.00001 0.00001 2.56764 R8 2.55017 -0.00001 0.00000 -0.00001 -0.00001 2.55016 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 -0.00000 -0.00000 -0.00000 2.56876 R12 2.50007 0.00000 -0.00000 0.00001 0.00001 2.50008 R13 2.47021 -0.00000 -0.00000 -0.00001 -0.00001 2.47020 R14 2.60586 0.00000 -0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 -0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R17 2.04440 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93210 -0.00001 0.00000 -0.00002 -0.00002 2.93208 R19 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95513 0.00000 -0.00000 0.00001 0.00001 2.95514 R22 2.87131 -0.00000 -0.00000 -0.00001 -0.00001 2.87130 R23 2.88752 -0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83510 0.00000 -0.00000 0.00000 0.00000 2.83510 R25 2.06835 -0.00000 0.00000 -0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 -0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R35 2.61432 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65161 0.00000 -0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 -0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 -0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 -0.00000 -0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 -0.00000 -0.00000 -0.00000 1.85504 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12273 -0.00001 0.00000 -0.00002 -0.00002 2.12271 A5 2.23889 0.00001 0.00000 0.00002 0.00002 2.23891 A6 1.77481 -0.00000 -0.00000 -0.00000 -0.00000 1.77481 A7 1.77895 -0.00000 0.00000 0.00000 0.00000 1.77895 A8 1.95417 0.00000 -0.00000 0.00000 0.00000 1.95417 A9 2.02315 0.00000 -0.00000 0.00000 0.00000 2.02315 A10 2.11350 -0.00000 0.00000 -0.00001 -0.00001 2.11349 A11 2.14649 0.00000 0.00000 0.00000 0.00001 2.14650 A12 1.93245 0.00000 -0.00000 -0.00000 -0.00000 1.93245 A13 2.13571 0.00000 0.00000 0.00001 0.00002 2.13572 A14 2.21487 -0.00000 0.00000 -0.00002 -0.00002 2.21486 A15 1.96958 -0.00000 0.00000 0.00000 0.00001 1.96959 A16 1.87629 0.00000 -0.00000 0.00000 -0.00000 1.87628 A17 1.88691 0.00000 0.00000 -0.00000 -0.00000 1.88691 A18 1.93294 0.00000 -0.00000 0.00000 0.00000 1.93294 A19 1.90469 -0.00000 0.00000 -0.00001 -0.00001 1.90468 A20 1.89135 0.00000 -0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00001 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 -0.00000 0.00001 0.00001 1.86471 A24 1.90202 0.00000 -0.00000 -0.00001 -0.00001 1.90201 A25 1.92751 0.00000 0.00000 0.00001 0.00001 1.92752 A26 1.92653 -0.00000 -0.00000 -0.00000 -0.00001 1.92652 A27 1.94044 0.00000 0.00000 0.00001 0.00001 1.94045 A28 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87955 0.00000 -0.00000 0.00000 0.00000 1.87955 A30 1.92364 0.00000 0.00000 -0.00001 -0.00001 1.92363 A31 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A32 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A33 1.92535 0.00000 -0.00000 0.00000 0.00000 1.92535 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93135 0.00000 -0.00000 0.00001 0.00001 1.93136 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 -0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 -0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 -0.00000 -0.00000 -0.00000 1.93216 A43 2.10188 0.00000 0.00000 0.00001 0.00001 2.10188 A44 2.24902 -0.00000 -0.00000 -0.00001 -0.00001 2.24901 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08863 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A47 2.20323 0.00000 -0.00000 0.00000 0.00000 2.20323 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A50 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 A51 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11131 A52 2.09690 0.00000 -0.00000 0.00000 0.00000 2.09690 A53 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A54 2.09238 -0.00000 -0.00000 -0.00000 -0.00000 2.09238 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09047 0.00000 -0.00000 0.00000 0.00000 2.09047 A57 2.09631 -0.00000 -0.00000 0.00000 0.00000 2.09631 A58 2.09808 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 A60 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A61 2.09033 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A63 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A65 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A66 2.10573 0.00000 -0.00000 0.00001 0.00001 2.10574 A67 2.13531 -0.00000 0.00000 -0.00001 -0.00001 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08970 0.00000 -0.00000 0.00001 0.00000 2.08971 A71 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A72 2.06934 -0.00000 0.00000 -0.00001 -0.00001 2.06933 A73 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13905 0.00000 -0.00000 0.00001 0.00001 2.13906 A75 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 A76 2.10082 0.00000 -0.00000 0.00001 0.00001 2.10082 A77 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A78 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A81 2.07712 -0.00000 0.00000 -0.00001 -0.00001 2.07711 A82 2.05447 0.00000 -0.00000 0.00001 0.00001 2.05448 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14103 0.00000 0.00000 0.00002 0.00002 3.14105 A85 3.14193 0.00000 0.00000 -0.00002 -0.00002 3.14191 D1 0.00017 -0.00000 -0.00001 0.00000 -0.00000 0.00017 D2 3.13716 -0.00000 -0.00000 -0.00003 -0.00003 3.13712 D3 0.00460 0.00000 0.00001 0.00000 0.00001 0.00461 D4 -3.12140 0.00000 0.00000 -0.00000 0.00000 -3.12140 D5 1.22780 -0.00000 -0.00001 -0.00002 -0.00003 1.22777 D6 -0.86955 -0.00000 -0.00001 -0.00000 -0.00002 -0.86956 D7 -2.96456 0.00000 -0.00001 -0.00000 -0.00001 -2.96457 D8 0.01027 -0.00000 -0.00000 0.00001 0.00001 0.01028 D9 3.04147 -0.00000 0.00002 -0.00003 -0.00001 3.04146 D10 -0.01260 -0.00000 0.00002 -0.00008 -0.00006 -0.01266 D11 -3.13682 0.00000 -0.00001 0.00010 0.00010 -3.13672 D12 -3.03441 -0.00000 -0.00000 -0.00003 -0.00003 -3.03444 D13 0.12456 0.00000 -0.00003 0.00015 0.00012 0.12468 D14 -1.34649 0.00000 0.00002 0.00003 0.00004 -1.34644 D15 2.80022 0.00000 0.00002 0.00003 0.00004 2.80026 D16 0.76180 -0.00000 0.00002 0.00002 0.00004 0.76184 D17 1.66263 0.00000 0.00004 -0.00002 0.00002 1.66265 D18 -0.47385 0.00000 0.00004 -0.00002 0.00001 -0.47384 D19 -2.51226 0.00000 0.00004 -0.00003 0.00001 -2.51225 D20 -0.00512 0.00000 -0.00002 0.00006 0.00004 -0.00508 D21 3.12656 -0.00000 0.00001 -0.00002 -0.00002 3.12654 D22 -0.00202 -0.00001 0.00003 -0.00010 -0.00007 -0.00210 D23 -3.13350 -0.00000 0.00001 -0.00002 -0.00001 -3.13351 D24 0.00864 0.00001 -0.00003 0.00010 0.00007 0.00872 D25 3.13188 -0.00000 0.00000 -0.00009 -0.00009 3.13180 D26 -0.00492 0.00000 0.00000 -0.00001 -0.00000 -0.00492 D27 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 D28 0.00866 0.00000 0.00000 0.00001 0.00001 0.00867 D29 -3.14014 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D30 1.22387 0.00000 0.00001 0.00003 0.00004 1.22392 D31 -2.94727 -0.00000 0.00002 0.00002 0.00004 -2.94723 D32 -0.82823 -0.00000 0.00001 0.00002 0.00003 -0.82820 D33 -2.95491 0.00000 0.00001 0.00003 0.00005 -2.95486 D34 -0.84286 0.00000 0.00001 0.00003 0.00004 -0.84282 D35 1.27617 -0.00000 0.00001 0.00002 0.00003 1.27620 D36 -0.87425 0.00000 0.00001 0.00004 0.00004 -0.87420 D37 1.23780 0.00000 0.00001 0.00003 0.00004 1.23784 D38 -2.92635 -0.00000 0.00001 0.00002 0.00003 -2.92632 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99413 D40 1.14537 -0.00000 0.00000 -0.00002 -0.00002 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00002 -0.00002 -3.07998 D42 -3.10029 0.00000 -0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96080 0.00000 -0.00000 -0.00001 -0.00001 -0.96081 D44 1.09704 0.00000 -0.00000 -0.00001 -0.00001 1.09704 D45 1.06326 -0.00000 -0.00000 -0.00000 -0.00001 1.06326 D46 -3.08044 -0.00000 -0.00000 -0.00001 -0.00001 -3.08045 D47 -1.02259 -0.00000 -0.00000 -0.00001 -0.00001 -1.02260 D48 0.01962 0.00000 0.00001 0.00001 0.00001 0.01963 D49 -3.09694 -0.00000 0.00000 -0.00002 -0.00001 -3.09696 D50 2.10349 -0.00000 0.00001 0.00001 0.00002 2.10351 D51 -1.01307 -0.00000 0.00001 -0.00001 -0.00001 -1.01308 D52 -2.07526 0.00000 0.00001 0.00000 0.00001 -2.07524 D53 1.09137 -0.00000 0.00000 -0.00002 -0.00002 1.09136 D54 1.02142 -0.00000 -0.00000 0.00004 0.00004 1.02146 D55 3.11806 -0.00000 -0.00000 0.00004 0.00004 3.11810 D56 -1.07075 -0.00000 -0.00000 0.00004 0.00004 -1.07071 D57 -1.11897 0.00000 -0.00000 0.00005 0.00004 -1.11893 D58 0.97767 0.00000 -0.00000 0.00004 0.00004 0.97771 D59 3.07205 0.00000 -0.00000 0.00004 0.00004 3.07209 D60 3.09217 0.00000 -0.00000 0.00005 0.00005 3.09222 D61 -1.09438 0.00000 -0.00000 0.00005 0.00004 -1.09433 D62 1.00000 0.00000 -0.00000 0.00005 0.00005 1.00005 D63 2.27965 0.00000 0.00002 0.00007 0.00009 2.27974 D64 -0.86699 0.00000 0.00002 0.00003 0.00006 -0.86693 D65 -1.85422 0.00000 0.00002 0.00007 0.00009 -1.85413 D66 1.28232 0.00000 0.00002 0.00003 0.00006 1.28238 D67 0.22753 0.00000 0.00002 0.00007 0.00009 0.22762 D68 -2.91911 0.00000 0.00002 0.00003 0.00005 -2.91905 D69 -0.00841 -0.00000 -0.00001 -0.00000 -0.00001 -0.00842 D70 3.14094 -0.00000 -0.00000 0.00001 0.00001 3.14096 D71 3.11592 -0.00000 -0.00000 -0.00000 -0.00000 3.11591 D72 -0.01791 0.00000 0.00000 0.00002 0.00002 -0.01789 D73 3.00621 -0.00000 -0.00002 -0.00005 -0.00007 3.00614 D74 -0.13569 -0.00000 -0.00003 -0.00005 -0.00007 -0.13576 D75 -0.14354 -0.00000 -0.00003 -0.00007 -0.00009 -0.14363 D76 2.99775 -0.00000 -0.00003 -0.00006 -0.00009 2.99765 D77 3.13706 -0.00000 -0.00000 -0.00001 -0.00001 3.13705 D78 -0.01587 -0.00000 -0.00000 -0.00001 -0.00001 -0.01588 D79 -0.00423 -0.00000 -0.00000 -0.00001 -0.00001 -0.00424 D80 3.12602 -0.00000 -0.00000 -0.00001 -0.00001 3.12601 D81 -3.13845 0.00000 0.00000 0.00001 0.00001 -3.13844 D82 -0.00294 0.00000 0.00000 0.00001 0.00001 -0.00293 D83 0.00285 0.00000 0.00000 0.00001 0.00001 0.00285 D84 3.13835 0.00000 0.00000 0.00001 0.00001 3.13836 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D87 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12764 D88 0.00866 0.00000 0.00000 0.00000 0.00000 0.00866 D89 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D90 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00369 0.00000 0.00000 0.00001 0.00001 0.00370 D92 -3.13617 0.00000 0.00000 0.00001 0.00001 -3.13616 D93 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 -0.00000 -0.00000 -0.00000 -3.13547 D99 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D100 0.00422 -0.00000 -0.00000 -0.00001 -0.00001 0.00421 D101 -3.12388 -0.00000 -0.00000 -0.00002 -0.00003 -3.12391 D102 0.01435 -0.00000 -0.00001 -0.00001 -0.00002 0.01433 D103 -0.00602 0.00000 0.00000 -0.00000 0.00000 -0.00602 D104 3.13221 0.00000 0.00000 0.00001 0.00001 3.13222 D105 0.00821 0.00000 0.00000 0.00004 0.00004 0.00825 D106 3.12342 0.00000 0.00000 0.00002 0.00003 3.12345 D107 -3.10921 -0.00000 -0.00001 0.00002 0.00001 -3.10920 D108 0.00600 -0.00000 -0.00000 0.00000 -0.00000 0.00600 D109 -3.14102 0.00000 -0.00000 0.00001 0.00000 -3.14102 D110 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D111 0.00396 -0.00000 0.00000 -0.00001 -0.00000 0.00395 D112 -3.13698 -0.00000 0.00000 -0.00001 -0.00001 -3.13699 D113 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00023 -0.00000 -0.00000 -0.00001 -0.00001 -0.00024 D115 0.00395 0.00000 -0.00000 0.00000 0.00000 0.00395 D116 3.14070 -0.00000 -0.00000 -0.00001 -0.00001 3.14070 D117 -0.00405 0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D118 3.13213 -0.00000 0.00000 -0.00001 -0.00001 3.13212 D119 -3.14074 0.00000 -0.00000 0.00001 0.00001 -3.14074 D120 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 0.00000 0.00001 -0.00001 -0.00001 3.11458 D122 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00001 -0.00000 -0.02171 D124 -3.13724 0.00000 0.00000 0.00001 0.00001 -3.13722 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.200674D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889888 8.119892 6.736599 2 9 0 -1.797682 10.945840 2.997519 3 9 0 2.390529 9.338953 -0.058572 4 8 0 1.183801 8.321247 4.467294 5 7 0 1.089590 11.288365 4.951425 6 7 0 2.380306 11.056218 5.306850 7 7 0 2.207884 12.979272 4.099927 8 7 0 -0.464178 7.306532 6.529560 9 7 0 3.547455 3.961638 12.095184 10 6 0 2.998376 12.101668 4.772765 11 6 0 1.013031 12.426447 4.230297 12 6 0 0.044747 10.325507 5.218906 13 6 0 0.056106 9.132819 4.226539 14 6 0 -1.258594 8.306154 4.409938 15 6 0 -1.273489 7.082523 3.494886 16 6 0 -1.413293 7.884872 5.841513 17 6 0 -2.156178 7.391341 8.101689 18 6 0 -0.861768 7.022264 7.818999 19 6 0 2.795866 4.483952 11.367605 20 6 0 0.073527 6.373565 8.739188 21 6 0 -0.236219 6.214460 10.099574 22 6 0 0.649431 5.595730 10.963697 23 6 0 1.879958 5.119791 10.482096 24 6 0 2.202421 5.275985 9.125439 25 6 0 1.306931 5.895599 8.269837 26 6 0 0.171273 9.633443 2.796583 27 6 0 1.243893 9.246840 1.991586 28 6 0 1.344342 9.730039 0.695723 29 6 0 0.411967 10.598506 0.148757 30 6 0 -0.658573 10.996617 0.942497 31 6 0 -0.756391 10.512092 2.236383 32 1 0 4.065606 12.236435 4.884187 33 1 0 0.075967 12.806551 3.845820 34 1 0 1.023084 7.875850 5.318483 35 1 0 -2.099656 8.957347 4.151975 36 1 0 -2.712768 7.262967 9.018807 37 1 0 -1.176982 6.587863 10.491706 38 1 0 0.400719 5.480339 12.013167 39 1 0 3.152325 4.908621 8.751864 40 1 0 1.554396 6.010896 7.220226 41 1 0 1.994665 8.573219 2.384633 42 1 0 0.525825 10.954958 -0.868326 43 1 0 -1.413887 11.680522 0.572671 44 1 0 -0.909036 10.855432 5.175959 45 1 0 0.183126 9.947502 6.234627 46 1 0 -0.412214 6.443193 3.702419 47 1 0 -2.183665 6.497877 3.646032 48 1 0 -1.232043 7.385268 2.445427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812444 0.000000 3 F 8.691563 5.427973 0.000000 4 O 4.667465 4.235324 4.793265 0.000000 5 N 5.390947 3.503058 5.531069 3.007831 0.000000 6 N 6.200091 4.775017 5.633548 3.101055 1.358738 7 N 7.520166 4.625442 5.529773 4.783399 2.198818 8 N 2.566805 5.243864 7.462142 2.828148 4.556281 9 N 9.351197 12.653738 13.340457 9.098228 10.524036 10 C 7.374472 5.243054 5.598561 4.204471 2.082509 11 C 6.329356 3.407646 5.461182 4.115580 1.349488 12 C 3.972431 2.951935 5.858990 2.424753 1.445800 13 C 4.000663 2.869507 4.884076 1.410074 2.497985 14 C 2.847660 3.041955 5.860918 2.443115 3.834157 15 C 3.767968 3.930314 5.580643 2.918611 5.039321 16 C 1.742626 4.195901 7.168990 2.970488 4.317458 17 C 1.712479 6.230211 9.542306 5.022849 5.970424 18 C 2.547479 6.286260 8.831796 4.135896 5.498218 19 C 8.184991 11.528879 12.421468 8.058405 9.506776 20 C 3.980182 7.574556 9.568836 4.824443 6.287670 21 C 4.688521 8.675443 10.947612 6.178801 7.348859 22 C 6.063541 9.903133 11.770028 7.065213 8.291396 23 C 6.766149 10.172846 11.365197 6.849219 8.322518 24 C 6.302854 9.257401 10.044359 5.657695 7.403343 25 C 4.991151 7.933530 9.077074 4.512013 6.335694 26 C 5.213949 2.374772 3.628186 2.353369 2.867998 27 C 6.393223 3.626249 2.350832 2.643759 3.598927 28 C 7.550726 4.080289 1.347745 4.029295 4.539194 29 C 7.774667 3.621965 2.354606 4.942813 4.899051 30 C 6.842948 2.350163 3.612065 4.793344 4.383229 31 C 5.525068 1.360791 4.067700 3.679826 3.373677 32 H 8.291939 6.293116 5.969267 4.879272 3.124105 33 H 6.254412 2.773521 5.711892 4.661703 2.134170 34 H 4.169168 4.771628 5.737883 0.974028 3.432843 35 H 2.829501 2.319065 6.167341 3.359336 4.030391 36 H 2.444211 7.117363 10.618483 6.084364 6.870615 37 H 4.402498 8.691380 11.471879 6.698616 7.610965 38 H 6.755553 10.769707 12.828684 8.100875 9.169292 39 H 7.133154 9.698612 9.891005 5.820537 7.707097 40 H 4.943017 7.308991 8.047110 3.612990 5.763261 41 H 6.557741 4.515180 2.590813 2.249104 3.844424 42 H 8.805656 4.510379 2.596978 5.986502 5.856491 43 H 7.269847 2.562605 4.511650 5.762013 5.059117 44 H 3.720558 2.354457 6.370805 3.362182 2.057268 45 H 3.610477 3.924175 6.696814 2.601831 2.065478 46 H 4.261037 4.763427 5.512337 2.580579 5.224091 47 H 3.561080 4.511533 6.535983 3.916501 5.947019 48 H 4.658571 3.647249 4.817668 3.286382 5.186924 6 7 8 9 10 6 N 0.000000 7 N 2.276957 0.000000 8 N 4.862740 6.724805 0.000000 9 N 9.888214 12.125853 7.632673 0.000000 10 C 1.326734 1.359330 6.170002 10.962636 0.000000 11 C 2.214935 1.322984 5.803644 11.829318 2.083590 12 C 2.448777 3.601909 3.330319 10.002549 3.475301 13 C 3.204441 4.409238 2.984949 10.042221 4.215374 14 C 4.648537 5.826716 2.474497 10.051663 5.714837 15 C 5.694180 6.874423 3.148716 10.341497 6.713689 16 C 4.973398 6.488371 1.307175 8.894335 6.195677 17 C 6.467003 8.141505 2.311200 7.761591 7.735524 18 C 5.752801 7.664216 1.378964 6.862538 7.069696 19 C 8.949867 11.195327 6.480859 1.169217 10.077824 20 C 6.247352 8.349467 2.458051 5.398914 7.556350 21 C 7.297878 9.366541 3.740266 4.834651 8.573023 22 C 8.050638 10.200824 4.881448 3.514124 9.282909 23 C 7.891431 10.129712 5.089141 2.593052 9.088120 24 C 6.929960 9.197632 4.239393 3.515112 8.134449 25 C 6.046769 8.269117 2.855893 4.836676 7.321598 26 C 3.633945 4.128082 4.444482 11.403156 4.241455 27 C 3.944142 4.393794 5.222595 11.632818 4.354677 28 C 4.908612 4.784541 6.570980 12.964408 4.998273 29 C 5.539837 4.950264 7.233213 14.021285 5.507310 30 C 5.318451 4.702857 6.698492 13.840666 5.409747 31 C 4.422976 4.283305 5.365852 12.594741 4.801902 32 H 2.100427 2.148954 6.894210 10.988140 1.081461 33 H 3.241644 2.153944 6.143648 12.583152 3.145880 34 H 3.457879 5.378991 2.000695 8.222967 4.696501 35 H 5.080261 5.893513 3.324588 10.951782 6.021799 36 H 7.355731 9.004685 3.354760 7.717076 8.605758 37 H 7.713833 9.652061 4.089398 5.638130 8.974517 38 H 8.943370 11.050756 5.844055 3.495014 10.149544 39 H 7.089223 9.363114 4.875214 3.497241 8.221731 40 H 5.458791 7.663001 2.496063 5.651280 6.721060 41 H 3.854005 4.732969 4.983053 10.861521 4.377278 42 H 6.448423 5.622340 8.307817 15.036268 6.265011 43 H 6.099025 5.219724 7.451057 14.729711 6.106244 44 H 3.298063 3.922210 3.824242 10.735940 4.121109 45 H 2.630137 4.224716 2.735088 9.027481 3.834463 46 H 5.626044 7.052890 2.956481 9.606019 6.692989 47 H 6.660828 7.842208 3.453302 10.519811 7.715281 48 H 5.891747 6.772249 4.156436 11.299675 6.749621 11 12 13 14 15 11 C 0.000000 12 C 2.515725 0.000000 13 C 3.429826 1.551589 0.000000 14 C 4.708436 2.535925 1.563792 0.000000 15 C 5.858885 3.902171 2.550853 1.528010 0.000000 16 C 5.395273 2.910364 2.514885 1.500272 2.483942 17 C 7.098158 4.665172 4.789961 3.907884 4.700759 18 C 6.752693 4.300427 4.266463 3.664361 4.344088 19 C 10.826029 8.916217 8.950591 8.913866 9.235363 20 C 7.605929 5.292548 5.289404 4.924617 5.460749 21 C 8.637004 6.387532 6.564664 6.147552 6.741763 22 C 9.598415 7.465859 7.632321 7.344298 7.854382 23 C 9.655247 7.626837 7.652635 7.541520 7.913132 24 C 8.746780 6.739008 6.594016 6.587601 6.859202 25 C 7.684806 5.524977 5.328453 5.224128 5.555854 26 C 3.250379 2.522422 1.519428 2.531626 3.013662 27 C 3.895513 3.607918 2.533545 3.604963 3.644364 28 C 4.457981 4.743703 3.805639 4.753748 4.658079 29 C 4.512384 5.090756 4.347779 5.118918 5.138042 30 C 3.955794 4.385513 3.843104 4.429647 4.713061 31 C 3.281966 3.093878 2.554069 3.137310 3.689602 32 H 3.127601 4.464414 5.112829 6.634691 7.549762 33 H 1.081846 2.835827 3.693460 4.727880 5.891407 34 H 4.678908 2.639674 1.925450 2.493325 3.037947 35 H 4.661503 2.758381 2.164176 1.094524 2.151577 36 H 7.966991 5.605559 5.841990 4.944142 5.711199 37 H 8.836882 6.577615 6.873836 6.320371 7.014948 38 H 10.449709 8.352506 8.607610 8.279350 8.827858 39 H 9.029887 7.175061 6.921632 7.060578 7.207601 40 H 7.098736 4.990009 4.577492 4.591169 4.798278 41 H 4.383771 3.860803 2.731992 3.841468 3.759743 42 H 5.329034 6.138570 5.431250 6.169310 6.104990 43 H 4.452478 5.054817 4.690674 5.112249 5.449830 44 H 2.656447 1.091956 2.190958 2.684735 4.146526 45 H 3.294124 1.092578 2.170774 2.846414 4.223271 46 H 6.173274 4.192960 2.779949 2.165079 1.092524 47 H 6.760783 4.700054 3.506635 2.170064 1.092281 48 H 5.799966 4.238796 2.808135 2.169802 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429783 0.000000 18 C 2.226820 1.375365 0.000000 19 C 7.734402 6.606199 5.693322 0.000000 20 C 3.590433 2.532560 1.463672 4.229698 0.000000 21 C 4.723014 3.010455 2.498976 3.714310 1.404246 22 C 5.977606 4.391669 3.769329 2.450791 2.425929 23 C 6.326625 5.207367 4.269490 1.423835 2.805863 24 C 5.537495 4.951785 3.761053 2.450879 2.426119 25 C 4.153743 3.776062 2.485132 3.715622 1.403576 26 C 3.852265 6.211939 5.754137 10.337706 6.778710 27 C 4.872118 7.234411 6.583410 10.630309 7.426681 28 C 6.122773 8.518889 7.933476 11.979876 8.807850 29 C 6.565277 8.951558 8.558302 12.997435 9.579154 30 C 5.852600 8.154438 7.945003 12.768354 9.093788 31 C 4.508965 6.789720 6.584498 11.503749 7.752590 32 H 7.061934 8.516915 7.751111 10.185674 8.072854 33 H 5.515760 7.240123 7.079793 11.542996 8.082596 34 H 2.491902 4.253080 3.245591 7.158185 3.854834 35 H 2.115616 4.249212 4.327121 9.800138 5.695716 36 H 3.488639 1.080453 2.218937 6.601881 2.938140 37 H 4.833464 2.704919 2.726064 4.580083 2.163566 38 H 6.867440 5.048695 4.643538 2.673250 3.409376 39 H 6.178437 5.896341 4.631486 2.673857 3.409577 40 H 3.770917 4.055979 2.686864 4.590595 2.152149 41 H 4.902858 7.163173 6.332220 9.902415 6.993541 42 H 7.629387 10.017667 9.636447 14.026583 10.653547 43 H 6.493662 8.696791 8.632119 13.639767 9.852319 44 H 3.085687 4.702678 4.656295 9.625932 5.809404 45 H 2.637714 3.936015 3.486984 7.938782 4.365532 46 H 2.767006 4.826383 4.181346 8.537300 5.060616 47 H 2.708757 4.544437 4.408634 9.406079 5.572307 48 H 3.437420 5.731262 5.398533 10.210140 6.506880 21 22 23 24 25 21 C 0.000000 22 C 1.383441 0.000000 23 C 2.413053 1.404512 0.000000 24 C 2.788662 2.427592 1.403174 0.000000 25 C 2.414730 2.789105 2.413364 1.384874 0.000000 26 C 8.073981 9.123240 9.075228 7.947793 6.724411 27 C 8.782114 9.704780 9.461811 8.220603 7.116967 28 C 10.163163 11.090839 10.831176 9.572618 8.489496 29 C 10.893061 11.918351 11.787673 10.588474 9.427102 30 C 10.339221 11.458835 11.488481 10.386119 9.141855 31 C 8.976079 10.114987 10.198973 9.144970 7.872222 32 H 9.053737 9.629624 9.314519 8.361073 7.699293 33 H 9.091895 10.148348 10.314108 9.439576 8.297497 34 H 5.215831 6.099755 5.915488 4.758471 3.565453 35 H 6.809534 8.078211 8.404439 7.536287 6.159214 36 H 2.898400 4.226897 5.275182 5.302692 4.311454 37 H 1.085464 2.131405 3.391196 3.874025 3.403785 38 H 2.146267 1.084694 2.159240 3.409818 3.873781 39 H 3.873469 3.410103 2.158058 1.084820 2.147547 40 H 3.396820 3.873616 3.397037 2.142397 1.084535 41 H 8.370239 9.180165 8.803876 7.506889 6.502173 42 H 11.972797 12.989741 12.834131 11.616240 10.474410 43 H 11.046566 12.217012 12.332449 11.280319 10.005726 44 H 6.799507 7.974409 8.296455 7.510645 6.251603 45 H 5.389737 6.443559 6.650340 5.852983 4.671502 46 H 6.403662 7.387249 7.278013 6.132523 4.910868 47 H 6.746931 7.898640 8.071179 7.124231 5.824652 48 H 7.806947 8.905241 8.910948 7.801742 6.526045 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828474 2.432103 1.386626 0.000000 30 C 2.446329 2.789567 2.382601 1.390888 0.000000 31 C 1.395138 2.379480 2.719986 2.393890 1.385090 32 H 5.128302 5.026617 5.588428 6.201305 6.276299 33 H 3.343440 4.180165 4.582228 4.319333 3.499242 34 H 3.189780 3.605081 4.991105 5.874725 5.631733 35 H 2.729709 3.991291 4.940026 5.002740 4.066460 36 H 7.256233 8.304984 9.582292 9.978356 9.131630 37 H 8.385002 9.229455 10.592055 11.206544 10.530587 38 H 10.111693 10.739160 12.125795 12.921300 12.414152 39 H 8.165537 8.256126 9.561187 10.672292 10.610036 40 H 5.882558 6.156819 7.513008 8.506291 8.316522 41 H 2.149078 1.082547 2.147922 3.406738 3.871987 42 H 3.911990 3.407695 2.148638 1.083734 2.164165 43 H 3.413070 3.872973 3.380436 2.164301 1.083972 44 H 2.884745 4.166882 5.139722 5.204212 4.243214 45 H 3.452379 4.429396 5.663495 6.124867 5.460380 46 H 3.367298 3.678325 4.788431 5.529414 5.330248 47 H 4.012365 4.694907 5.621213 5.981923 5.465682 48 H 2.673369 3.130764 3.898356 4.278126 3.953418 31 32 33 34 35 31 C 0.000000 32 H 5.765057 0.000000 33 H 2.923636 4.161786 0.000000 34 H 4.428956 5.334815 5.232359 0.000000 35 H 2.809108 7.021325 4.432091 3.504551 0.000000 36 H 7.770811 9.368929 8.078871 5.293829 5.189690 37 H 9.150237 9.530759 9.187478 5.767273 6.830664 38 H 11.056354 10.483253 10.976538 7.137549 8.952083 39 H 9.440787 8.336058 9.793393 5.012606 8.070592 40 H 7.102056 7.107784 7.730025 2.716058 5.607836 41 H 3.368904 4.894458 4.872121 3.168243 4.475993 42 H 3.388130 6.874855 5.084677 6.928548 6.007248 43 H 2.136695 6.994501 3.768436 6.552639 4.549438 44 H 2.963493 5.171012 2.558586 3.554056 2.463503 45 H 4.145771 4.704950 3.727203 2.415904 3.244832 46 H 4.338625 7.416812 6.383667 2.593116 3.061132 47 H 4.487555 8.574233 6.704120 3.870290 2.512375 48 H 3.169697 7.585938 5.749983 3.685203 2.477195 36 37 38 39 40 36 H 0.000000 37 H 2.232451 0.000000 38 H 4.673089 2.455727 0.000000 39 H 6.325625 4.958811 4.305147 0.000000 40 H 4.797006 4.300686 4.958300 2.472712 0.000000 41 H 8.239475 8.928920 10.237931 7.437143 5.490200 42 H 11.039687 12.289076 13.997141 11.662108 9.535532 43 H 9.619725 11.152513 13.138493 11.558898 9.227423 44 H 5.561182 6.822105 8.795141 8.040294 5.806639 45 H 4.831624 5.591045 7.307148 6.367335 4.283533 46 H 5.850519 6.833756 8.405741 6.368497 4.053320 47 H 5.452708 6.919881 8.816086 7.554340 5.194720 48 H 6.739202 8.085883 9.891224 8.070169 5.696652 41 42 43 44 45 41 H 0.000000 42 H 4.290910 0.000000 43 H 4.955477 2.522973 0.000000 44 H 4.629414 6.213059 4.703818 0.000000 45 H 4.471329 7.182225 6.132826 1.771422 0.000000 46 H 3.473706 6.490581 6.182903 4.678249 4.364252 47 H 4.832868 6.898285 6.074366 4.790997 4.919598 48 H 3.438978 5.178199 4.689295 4.427435 4.788088 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.771907 1.770452 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): 0.2418637 0.0696886 0.0645938 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 3124.7386663488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000073 -0.000015 -0.000000 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2627 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2574 486. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 0.000001686 0.000002973 2 9 -0.000000083 -0.000000196 0.000000152 3 9 -0.000001510 -0.000000274 -0.000001606 4 8 -0.000001790 -0.000001648 0.000000654 5 7 -0.000003595 0.000004282 -0.000005220 6 7 0.000003094 -0.000001003 0.000003939 7 7 0.000001267 0.000003917 -0.000000432 8 7 0.000000753 0.000001646 -0.000000432 9 7 0.000003767 -0.000002492 -0.000001743 10 6 -0.000002413 -0.000001331 -0.000003449 11 6 0.000000110 -0.000005940 -0.000000146 12 6 0.000000745 -0.000002689 0.000001737 13 6 0.000001198 0.000004783 0.000001727 14 6 -0.000003557 -0.000001416 -0.000001307 15 6 -0.000000847 0.000001363 0.000001026 16 6 0.000001605 -0.000001695 0.000001008 17 6 0.000000477 -0.000000855 0.000000324 18 6 0.000000991 0.000000227 0.000000978 19 6 0.000002067 0.000002004 -0.000002676 20 6 0.000001112 -0.000000169 0.000000310 21 6 0.000001816 0.000000518 0.000000490 22 6 0.000002850 -0.000001249 0.000000681 23 6 0.000001757 -0.000001263 -0.000000424 24 6 0.000002670 -0.000000946 -0.000002281 25 6 0.000002215 -0.000001390 -0.000001442 26 6 -0.000000634 -0.000000898 0.000001455 27 6 -0.000001856 0.000000458 0.000000084 28 6 -0.000004194 0.000001149 0.000000289 29 6 -0.000002517 -0.000000132 0.000000112 30 6 -0.000002665 0.000000325 0.000000796 31 6 -0.000003313 0.000001767 0.000000523 32 1 -0.000000215 -0.000001040 -0.000001801 33 1 0.000000387 0.000001627 0.000002418 34 1 0.000000374 0.000001114 -0.000001230 35 1 -0.000000369 -0.000000343 0.000001498 36 1 0.000002485 -0.000000718 0.000001804 37 1 0.000002852 -0.000000031 0.000000274 38 1 0.000003181 -0.000000498 -0.000000526 39 1 0.000001368 -0.000000566 -0.000001931 40 1 0.000000595 -0.000000131 -0.000000842 41 1 -0.000001483 -0.000000269 -0.000001423 42 1 -0.000003501 0.000000726 0.000000154 43 1 -0.000002139 0.000000594 0.000001149 44 1 0.000000868 -0.000000062 0.000001093 45 1 0.000000916 0.000000421 -0.000000594 46 1 -0.000001219 -0.000000133 0.000000134 47 1 -0.000001077 0.000000663 0.000001140 48 1 -0.000001603 0.000000107 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005940 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003148 RMS 0.000000769 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 DE= -2.90D-09 DEPred=-2.20D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.04D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00224 0.00358 0.00546 0.00777 Eigenvalues --- 0.00951 0.01060 0.01136 0.01319 0.01631 Eigenvalues --- 0.01709 0.01817 0.01912 0.02046 0.02050 Eigenvalues --- 0.02122 0.02131 0.02145 0.02165 0.02175 Eigenvalues --- 0.02180 0.02207 0.02211 0.02217 0.02231 Eigenvalues --- 0.02242 0.02244 0.02257 0.02263 0.02383 Eigenvalues --- 0.02394 0.02491 0.03329 0.04273 0.04381 Eigenvalues --- 0.04667 0.04860 0.05210 0.05450 0.05603 Eigenvalues --- 0.05631 0.05908 0.06243 0.06834 0.06987 Eigenvalues --- 0.07389 0.08111 0.08484 0.09679 0.12539 Eigenvalues --- 0.15111 0.15731 0.15863 0.15965 0.15994 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16043 0.16109 0.16338 0.17155 Eigenvalues --- 0.19250 0.19642 0.20415 0.22032 0.22148 Eigenvalues --- 0.22597 0.22937 0.23410 0.23622 0.23835 Eigenvalues --- 0.24134 0.24519 0.24675 0.24948 0.24988 Eigenvalues --- 0.25004 0.25148 0.25612 0.25831 0.26918 Eigenvalues --- 0.29422 0.29836 0.30463 0.30919 0.31530 Eigenvalues --- 0.32825 0.33792 0.34414 0.34461 0.34526 Eigenvalues --- 0.34608 0.34723 0.34919 0.35251 0.35395 Eigenvalues --- 0.35427 0.35444 0.35480 0.35496 0.35538 Eigenvalues --- 0.35821 0.35946 0.36149 0.36715 0.37858 Eigenvalues --- 0.39807 0.41443 0.41561 0.42304 0.42887 Eigenvalues --- 0.43525 0.44283 0.45156 0.45567 0.45769 Eigenvalues --- 0.46477 0.46685 0.46929 0.47201 0.47677 Eigenvalues --- 0.47950 0.48578 0.49020 0.50111 0.51322 Eigenvalues --- 0.52546 0.53284 0.53983 0.55538 0.58259 Eigenvalues --- 0.63286 0.66418 1.22503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.32057949D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71786901D-03 Quartic linear search produced a step of 0.43021. Iteration 1 RMS(Cart)= 0.00009331 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 3.29309 0.00000 0.00000 0.00001 0.00001 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 -0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00001 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84065 -0.00000 -0.00000 -0.00000 -0.00000 1.84064 R7 2.56764 0.00000 0.00000 0.00000 0.00001 2.56765 R8 2.55016 -0.00000 -0.00000 -0.00000 -0.00001 2.55016 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 0.00000 0.00000 2.50717 R11 2.56876 0.00000 -0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00001 2.50008 R13 2.47020 -0.00000 -0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 -0.00000 -0.00000 -0.00000 2.04439 R18 2.93208 -0.00000 -0.00001 -0.00000 -0.00001 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R21 2.95514 0.00000 0.00000 0.00001 0.00001 2.95515 R22 2.87130 -0.00000 -0.00000 0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83510 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 -0.00000 0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 -0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65237 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 -0.00000 0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 -0.00000 0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.04947 -0.00000 0.00000 -0.00000 0.00000 2.04947 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 -0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 0.00000 2.62840 R49 2.04796 -0.00000 -0.00000 0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 -0.00000 0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 -0.00000 -0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 -0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A4 2.12271 -0.00000 -0.00001 -0.00001 -0.00002 2.12269 A5 2.23891 0.00000 0.00001 0.00002 0.00002 2.23893 A6 1.77481 -0.00000 -0.00000 -0.00000 -0.00001 1.77480 A7 1.77895 -0.00000 0.00000 -0.00001 -0.00001 1.77895 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02315 0.00000 0.00000 0.00001 0.00001 2.02316 A10 2.11349 -0.00000 -0.00000 -0.00001 -0.00001 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 0.00000 2.14650 A12 1.93245 0.00000 -0.00000 0.00001 0.00000 1.93246 A13 2.13572 0.00000 0.00001 0.00000 0.00001 2.13573 A14 2.21486 -0.00000 -0.00001 -0.00001 -0.00001 2.21484 A15 1.96959 -0.00000 0.00000 -0.00001 -0.00000 1.96958 A16 1.87628 0.00000 -0.00000 0.00001 0.00000 1.87629 A17 1.88691 -0.00000 -0.00000 -0.00001 -0.00001 1.88690 A18 1.93294 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90468 0.00000 -0.00000 0.00001 0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 -0.00000 -0.00000 0.00000 0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00001 -0.00001 1.92630 A23 1.86471 0.00000 0.00000 -0.00001 -0.00001 1.86471 A24 1.90201 0.00000 -0.00000 0.00001 0.00001 1.90201 A25 1.92752 0.00000 0.00001 0.00001 0.00002 1.92753 A26 1.92652 -0.00000 -0.00000 -0.00001 -0.00001 1.92651 A27 1.94045 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 -0.00000 -0.00000 -0.00000 1.92521 A29 1.87955 0.00000 0.00000 0.00000 0.00001 1.87956 A30 1.92363 0.00000 -0.00000 -0.00000 -0.00001 1.92362 A31 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88885 0.00000 -0.00000 0.00000 0.00000 1.88886 A33 1.92535 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 -0.00000 -0.00000 -0.00000 -0.00000 1.93252 A35 1.93136 0.00000 0.00000 0.00000 0.00001 1.93137 A36 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 -0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 -0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 -0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14078 A41 2.15511 -0.00000 -0.00000 0.00001 0.00001 2.15512 A42 1.93216 0.00000 -0.00000 0.00000 0.00000 1.93216 A43 2.10188 0.00000 0.00000 0.00001 0.00001 2.10190 A44 2.24901 -0.00000 -0.00000 -0.00001 -0.00001 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00001 -0.00001 2.11567 A49 2.09697 0.00000 -0.00000 0.00000 0.00000 2.09697 A50 2.07054 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11131 -0.00000 -0.00000 -0.00000 -0.00000 2.11130 A52 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A53 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 A54 2.09238 -0.00000 -0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 -0.00000 0.00000 0.00000 2.10032 A56 2.09047 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 -0.00000 -0.00000 -0.00001 2.09807 A59 2.08880 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 -0.00000 0.00000 2.09034 A62 2.10013 0.00000 -0.00000 0.00000 0.00000 2.10013 A63 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 -0.00000 0.00001 0.00000 2.13531 A68 2.04189 -0.00000 -0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 -0.00000 -0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06202 0.00000 -0.00000 0.00000 -0.00000 2.06201 A76 2.10082 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12034 -0.00000 -0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A80 2.08312 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 -0.00000 0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 0.00000 2.15131 A84 3.14105 0.00000 0.00001 0.00000 0.00001 3.14106 A85 3.14191 0.00000 -0.00001 0.00001 0.00001 3.14191 D1 0.00017 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 D2 3.13712 -0.00000 -0.00001 -0.00001 -0.00002 3.13710 D3 0.00461 0.00000 0.00000 0.00001 0.00001 0.00462 D4 -3.12140 0.00000 0.00000 0.00001 0.00001 -3.12139 D5 1.22777 -0.00000 -0.00001 -0.00008 -0.00009 1.22768 D6 -0.86956 -0.00000 -0.00001 -0.00009 -0.00010 -0.86966 D7 -2.96457 0.00000 -0.00001 -0.00007 -0.00008 -2.96465 D8 0.01028 -0.00000 0.00000 -0.00003 -0.00003 0.01025 D9 3.04146 -0.00000 -0.00001 -0.00001 -0.00001 3.04145 D10 -0.01266 0.00000 -0.00002 0.00003 0.00001 -0.01265 D11 -3.13672 0.00000 0.00004 0.00003 0.00007 -3.13666 D12 -3.03444 -0.00000 -0.00001 0.00001 0.00000 -3.03444 D13 0.12468 0.00000 0.00005 0.00000 0.00006 0.12474 D14 -1.34644 0.00000 0.00002 -0.00002 0.00000 -1.34644 D15 2.80026 -0.00000 0.00002 -0.00002 -0.00000 2.80025 D16 0.76184 -0.00000 0.00002 -0.00002 -0.00000 0.76184 D17 1.66265 0.00000 0.00001 0.00001 0.00001 1.66266 D18 -0.47384 0.00000 0.00001 0.00000 0.00001 -0.47383 D19 -2.51225 0.00000 0.00001 0.00001 0.00001 -2.51224 D20 -0.00508 0.00000 0.00002 0.00002 0.00004 -0.00505 D21 3.12654 0.00000 -0.00001 0.00003 0.00002 3.12656 D22 -0.00210 -0.00000 -0.00003 0.00000 -0.00003 -0.00213 D23 -3.13351 -0.00000 -0.00001 -0.00001 -0.00002 -3.13353 D24 0.00872 0.00000 0.00003 -0.00002 0.00001 0.00873 D25 3.13180 -0.00000 -0.00004 -0.00001 -0.00005 3.13175 D26 -0.00492 0.00000 -0.00000 0.00001 0.00001 -0.00491 D27 3.14135 0.00000 0.00001 0.00001 0.00002 3.14137 D28 0.00867 0.00000 0.00000 -0.00000 0.00000 0.00867 D29 -3.14016 0.00000 -0.00001 0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00002 -0.00001 0.00001 1.22393 D31 -2.94723 -0.00000 0.00002 -0.00001 0.00001 -2.94722 D32 -0.82820 -0.00000 0.00001 -0.00000 0.00001 -0.82819 D33 -2.95486 0.00000 0.00002 -0.00000 0.00002 -2.95485 D34 -0.84282 -0.00000 0.00002 -0.00001 0.00001 -0.84281 D35 1.27620 -0.00000 0.00001 0.00000 0.00002 1.27622 D36 -0.87420 0.00000 0.00002 0.00000 0.00002 -0.87418 D37 1.23784 0.00000 0.00002 -0.00000 0.00001 1.23785 D38 -2.92632 0.00000 0.00001 0.00001 0.00002 -2.92630 D39 -0.99413 -0.00000 -0.00001 0.00001 0.00001 -0.99412 D40 1.14535 -0.00000 -0.00001 0.00001 0.00000 1.14535 D41 -3.07998 -0.00000 -0.00001 0.00001 0.00001 -3.07998 D42 -3.10029 0.00000 -0.00000 0.00001 0.00001 -3.10028 D43 -0.96081 0.00000 -0.00000 0.00000 0.00000 -0.96081 D44 1.09704 0.00000 -0.00000 0.00001 0.00000 1.09704 D45 1.06326 -0.00000 -0.00000 -0.00001 -0.00001 1.06325 D46 -3.08045 -0.00000 -0.00001 -0.00001 -0.00002 -3.08047 D47 -1.02260 -0.00000 -0.00001 -0.00001 -0.00001 -1.02261 D48 0.01963 -0.00000 0.00001 0.00001 0.00002 0.01965 D49 -3.09696 -0.00000 -0.00001 -0.00001 -0.00001 -3.09697 D50 2.10351 -0.00000 0.00001 0.00002 0.00003 2.10354 D51 -1.01308 -0.00000 -0.00000 -0.00001 -0.00001 -1.01308 D52 -2.07524 0.00000 0.00001 0.00004 0.00004 -2.07520 D53 1.09136 0.00000 -0.00001 0.00001 0.00001 1.09136 D54 1.02146 -0.00000 0.00002 0.00001 0.00003 1.02149 D55 3.11810 -0.00000 0.00002 0.00001 0.00002 3.11812 D56 -1.07071 -0.00000 0.00002 0.00001 0.00002 -1.07069 D57 -1.11893 0.00000 0.00002 0.00001 0.00003 -1.11889 D58 0.97771 0.00000 0.00002 0.00001 0.00003 0.97774 D59 3.07209 0.00000 0.00002 0.00001 0.00003 3.07212 D60 3.09222 0.00000 0.00002 0.00001 0.00003 3.09225 D61 -1.09433 0.00000 0.00002 0.00001 0.00003 -1.09430 D62 1.00005 0.00000 0.00002 0.00001 0.00003 1.00008 D63 2.27974 0.00000 0.00004 0.00008 0.00012 2.27986 D64 -0.86693 0.00000 0.00002 0.00008 0.00010 -0.86683 D65 -1.85413 -0.00000 0.00004 0.00007 0.00011 -1.85402 D66 1.28238 -0.00000 0.00003 0.00007 0.00010 1.28247 D67 0.22762 -0.00000 0.00004 0.00007 0.00011 0.22773 D68 -2.91905 0.00000 0.00002 0.00007 0.00009 -2.91896 D69 -0.00842 -0.00000 -0.00000 -0.00001 -0.00001 -0.00843 D70 3.14096 -0.00000 0.00001 -0.00001 -0.00000 3.14095 D71 3.11591 -0.00000 -0.00000 -0.00001 -0.00001 3.11590 D72 -0.01789 -0.00000 0.00001 -0.00001 -0.00000 -0.01790 D73 3.00614 -0.00000 -0.00003 -0.00013 -0.00016 3.00598 D74 -0.13576 -0.00000 -0.00003 -0.00013 -0.00016 -0.13592 D75 -0.14363 -0.00000 -0.00004 -0.00013 -0.00017 -0.14381 D76 2.99765 -0.00000 -0.00004 -0.00013 -0.00017 2.99748 D77 3.13705 0.00000 -0.00000 -0.00000 -0.00001 3.13704 D78 -0.01588 -0.00000 -0.00001 -0.00001 -0.00002 -0.01590 D79 -0.00424 -0.00000 -0.00000 -0.00000 -0.00001 -0.00425 D80 3.12601 -0.00000 -0.00001 -0.00001 -0.00002 3.12599 D81 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D82 -0.00293 0.00000 0.00000 0.00000 0.00001 -0.00292 D83 0.00285 0.00000 0.00000 0.00000 0.00001 0.00286 D84 3.13836 0.00000 0.00000 0.00000 0.00001 3.13837 D85 0.00276 0.00000 0.00000 0.00000 0.00001 0.00276 D86 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D87 -3.12764 0.00000 0.00000 0.00001 0.00002 -3.12762 D88 0.00866 0.00000 0.00000 0.00001 0.00001 0.00867 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00370 -0.00000 0.00000 0.00000 0.00001 0.00371 D92 -3.13616 0.00000 0.00000 0.00000 0.00001 -3.13615 D93 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D95 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 -0.00000 0.00000 -0.00000 -3.13548 D99 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 -0.00000 0.00000 -0.00000 0.00421 D101 -3.12391 -0.00000 -0.00001 -0.00002 -0.00003 -3.12394 D102 0.01433 -0.00000 -0.00001 -0.00002 -0.00003 0.01431 D103 -0.00602 0.00000 0.00000 -0.00000 -0.00000 -0.00602 D104 3.13222 0.00000 0.00000 0.00001 0.00001 3.13223 D105 0.00825 0.00000 0.00002 0.00001 0.00002 0.00827 D106 3.12345 0.00000 0.00001 0.00003 0.00004 3.12348 D107 -3.10920 -0.00000 0.00000 -0.00002 -0.00001 -3.10921 D108 0.00600 0.00000 -0.00000 0.00000 0.00000 0.00600 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00395 -0.00000 -0.00000 -0.00001 -0.00001 0.00394 D112 -3.13699 -0.00000 -0.00000 -0.00001 -0.00001 -3.13700 D113 -3.13698 0.00000 -0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 -0.00001 0.00000 -0.00000 -0.00024 D115 0.00395 0.00000 0.00000 0.00001 0.00001 0.00396 D116 3.14070 0.00000 -0.00000 0.00000 -0.00000 3.14069 D117 -0.00405 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14073 D120 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D121 3.11458 0.00000 -0.00000 0.00002 0.00002 3.11460 D122 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 D123 -0.02171 0.00000 -0.00000 0.00001 0.00001 -0.02169 D124 -3.13722 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000565 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-9.893896D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889976 8.119688 6.736517 2 9 0 -1.797656 10.945905 2.997544 3 9 0 2.390471 9.338896 -0.058597 4 8 0 1.183779 8.321229 4.467276 5 7 0 1.089612 11.288336 4.951476 6 7 0 2.380324 11.056133 5.306894 7 7 0 2.207962 12.979242 4.100041 8 7 0 -0.464177 7.306566 6.529543 9 7 0 3.547518 3.961817 12.095209 10 6 0 2.998426 12.101573 4.772823 11 6 0 1.013090 12.426448 4.230400 12 6 0 0.044759 10.325484 5.218944 13 6 0 0.056099 9.132829 4.226544 14 6 0 -1.258614 8.306163 4.409914 15 6 0 -1.273509 7.082559 3.494829 16 6 0 -1.413318 7.884835 5.841477 17 6 0 -2.156252 7.391146 8.101604 18 6 0 -0.861793 7.022210 7.818956 19 6 0 2.795908 4.484099 11.367628 20 6 0 0.073524 6.373567 8.739161 21 6 0 -0.236190 6.214560 10.099565 22 6 0 0.649475 5.595875 10.963707 23 6 0 1.879983 5.119891 10.482103 24 6 0 2.202417 5.275993 9.125427 25 6 0 1.306912 5.895559 8.269807 26 6 0 0.171272 9.633471 2.796596 27 6 0 1.243868 9.246835 1.991582 28 6 0 1.344303 9.730017 0.695712 29 6 0 0.411937 10.598496 0.148750 30 6 0 -0.658577 10.996643 0.942506 31 6 0 -0.756383 10.512137 2.236400 32 1 0 4.065665 12.236284 4.884228 33 1 0 0.076034 12.806636 3.845988 34 1 0 1.023088 7.875879 5.318492 35 1 0 -2.099674 8.957364 4.151968 36 1 0 -2.712859 7.262668 9.018698 37 1 0 -1.176933 6.588016 10.491694 38 1 0 0.400791 5.480561 12.013192 39 1 0 3.152309 4.908594 8.751854 40 1 0 1.554349 6.010788 7.220182 41 1 0 1.994629 8.573194 2.384616 42 1 0 0.525783 10.954936 -0.868338 43 1 0 -1.413880 11.680561 0.572685 44 1 0 -0.909019 10.855418 5.176026 45 1 0 0.183151 9.947454 6.234652 46 1 0 -0.412254 6.443202 3.702368 47 1 0 -2.183702 6.497927 3.645937 48 1 0 -1.232030 7.385324 2.445377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812544 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235326 4.793254 0.000000 5 N 5.391087 3.503060 5.531128 3.007829 0.000000 6 N 6.200209 4.775015 5.633604 3.101028 1.358741 7 N 7.520321 4.625465 5.529891 4.783397 2.198820 8 N 2.566809 5.243851 7.462102 2.828117 4.556210 9 N 9.351193 12.653690 13.340417 9.098192 10.523882 10 C 7.374604 5.243051 5.598626 4.204438 2.082508 11 C 6.329512 3.407673 5.461287 4.115589 1.349484 12 C 3.972561 2.951954 5.859023 2.424749 1.445801 13 C 4.000722 2.869511 4.884075 1.410073 2.497977 14 C 2.847665 3.041971 5.860883 2.443113 3.834164 15 C 3.767909 3.930327 5.580560 2.918599 5.039318 16 C 1.742633 4.195929 7.168959 2.970485 4.317474 17 C 1.712480 6.230275 9.542290 5.022867 5.970513 18 C 2.547481 6.286273 8.831766 4.135888 5.498204 19 C 8.184985 11.528836 12.421434 8.058373 9.506633 20 C 3.980183 7.574546 9.568801 4.824422 6.287603 21 C 4.688517 8.675397 10.947560 6.178758 7.348726 22 C 6.063537 9.903081 11.769981 7.065171 8.291245 23 C 6.766145 10.172811 11.365164 6.849191 8.322393 24 C 6.302854 9.257399 10.044343 5.657690 7.403274 25 C 4.991152 7.933542 9.077058 4.512015 6.335660 26 C 5.213996 2.374771 3.628188 2.353364 2.868002 27 C 6.393241 3.626247 2.350831 2.643751 3.598957 28 C 7.550735 4.080284 1.347748 4.029287 4.539246 29 C 7.774689 3.621963 2.354609 4.942808 4.899112 30 C 6.842994 2.350161 3.612067 4.793341 4.383274 31 C 5.525132 1.360788 4.067702 3.679825 3.373695 32 H 8.292061 6.293106 5.969309 4.879218 3.124102 33 H 6.254586 2.773606 5.712059 4.661756 2.134170 34 H 4.169210 4.771630 5.737878 0.974026 3.432781 35 H 2.829517 2.319096 6.167319 3.359337 4.030408 36 H 2.444219 7.117452 10.618474 6.084388 6.870741 37 H 4.402487 8.691305 11.471807 6.698552 7.610798 38 H 6.755549 10.769636 12.828626 8.100821 9.169108 39 H 7.133156 9.698626 9.891006 5.820549 7.707054 40 H 4.943017 7.309035 8.047113 3.613025 5.763290 41 H 6.557749 4.515181 2.590807 2.249097 3.844453 42 H 8.805671 4.510376 2.596984 5.986497 5.856560 43 H 7.269904 2.562605 4.511652 5.762012 5.059163 44 H 3.720692 2.354495 6.370851 3.362178 2.057271 45 H 3.610638 3.924203 6.696833 2.601821 2.065472 46 H 4.260959 4.763449 5.512274 2.580580 5.224098 47 H 3.560985 4.511535 6.535880 3.916497 5.947019 48 H 4.658536 3.647268 4.817555 3.286354 5.186912 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862644 6.724735 0.000000 9 N 9.888017 12.125636 7.632671 0.000000 10 C 1.326735 1.359328 6.169909 10.962411 0.000000 11 C 2.214935 1.322986 5.803583 11.829139 2.083585 12 C 2.448764 3.601918 3.330249 10.002430 3.475293 13 C 3.204415 4.409241 2.984917 10.042174 4.215347 14 C 4.648524 5.826734 2.474501 10.051667 5.714825 15 C 5.694152 6.874430 3.148760 10.341560 6.713658 16 C 4.973393 6.488393 1.307172 8.894331 6.195675 17 C 6.467075 8.141602 2.311200 7.761583 7.735607 18 C 5.752765 7.664198 1.378964 6.862534 7.069663 19 C 8.949683 11.195130 6.480859 1.169218 10.077617 20 C 6.247256 8.349383 2.458052 5.398910 7.556252 21 C 7.297717 9.366380 3.740256 4.834655 8.572855 22 C 8.050453 10.200632 4.881443 3.514128 9.282711 23 C 7.891267 10.129545 5.089142 2.593052 9.087941 24 C 6.929853 9.197531 4.239406 3.515104 8.134331 25 C 6.046701 8.269063 2.855909 4.836669 7.321525 26 C 3.633933 4.128105 4.444455 11.403109 4.241438 27 C 3.944158 4.393852 5.222562 11.632776 4.354688 28 C 4.908658 4.784645 6.570944 12.964367 4.998324 29 C 5.539893 4.950389 7.233181 14.021243 5.507378 30 C 5.318490 4.702953 6.698466 13.840621 5.409794 31 C 4.422984 4.283351 5.365832 12.594696 4.801909 32 H 2.100423 2.148952 6.894103 10.987881 1.081460 33 H 3.241645 2.153939 6.143620 12.582991 3.145872 34 H 3.457779 5.378927 2.000680 8.222926 4.696403 35 H 5.080263 5.893549 3.324582 10.951773 6.021805 36 H 7.355840 9.004825 3.354756 7.717049 8.605883 37 H 7.713644 9.651865 4.089373 5.638140 8.974320 38 H 8.943153 11.050521 5.844045 3.495025 10.149307 39 H 7.089142 9.363039 4.875233 3.497228 8.221637 40 H 5.458792 7.663017 2.496091 5.651273 6.721055 41 H 3.854017 4.733017 4.983021 10.861486 4.377282 42 H 6.448492 5.622484 8.307783 15.036227 6.265097 43 H 6.099068 5.219823 7.451036 14.729665 6.106297 44 H 3.298058 3.922236 3.824166 10.735807 4.121116 45 H 2.630109 4.224708 2.735011 9.027344 3.834442 46 H 5.626022 7.052906 2.956521 9.606084 6.692964 47 H 6.660807 7.842216 3.453382 10.519930 7.715255 48 H 5.891707 6.772250 4.156467 11.299722 6.749576 11 12 13 14 15 11 C 0.000000 12 C 2.515737 0.000000 13 C 3.429836 1.551584 0.000000 14 C 4.708462 2.535935 1.563800 0.000000 15 C 5.858904 3.902175 2.550857 1.528009 0.000000 16 C 5.395302 2.910379 2.514892 1.500274 2.483938 17 C 7.098255 4.665246 4.789994 3.907888 4.700727 18 C 6.752681 4.300409 4.266457 3.664365 4.344102 19 C 10.825866 8.916104 8.950548 8.913871 9.235426 20 C 7.605859 5.292486 5.289380 4.924622 5.460786 21 C 8.636861 6.387417 6.564610 6.147543 6.741809 22 C 9.598248 7.465734 7.632267 7.344295 7.854440 23 C 9.655107 7.626736 7.652597 7.541525 7.913190 24 C 8.746702 6.738951 6.594006 6.587620 6.859255 25 C 7.684768 5.524947 5.328454 5.224147 5.555894 26 C 3.250411 2.522430 1.519427 2.531623 3.013649 27 C 3.895575 3.607937 2.533545 3.604942 3.644315 28 C 4.458079 4.743735 3.805638 4.753718 4.658008 29 C 4.512500 5.090797 4.347782 5.118891 5.137975 30 C 3.955889 4.385550 3.843107 4.429632 4.713020 31 C 3.282020 3.093902 2.554073 3.137311 3.689590 32 H 3.127598 4.464400 5.112788 6.634664 7.549708 33 H 1.081845 2.835859 3.693518 4.727954 5.891488 34 H 4.678860 2.639622 1.925446 2.493356 3.038003 35 H 4.661544 2.758402 2.164187 1.094523 2.151575 36 H 7.967127 5.605661 5.842035 4.944148 5.711155 37 H 8.836702 6.577469 6.873758 6.320344 7.014985 38 H 10.449503 8.352356 8.607540 8.279341 8.827920 39 H 9.029836 7.175027 6.921640 7.060606 7.207655 40 H 7.098764 4.990032 4.577528 4.591200 4.798305 41 H 4.383823 3.860819 2.731993 3.841448 3.759693 42 H 5.329160 6.138614 5.431252 6.169279 6.104915 43 H 4.452573 5.054857 4.690679 5.112240 5.449794 44 H 2.656472 1.091955 2.190955 2.684743 4.146534 45 H 3.294122 1.092576 2.170772 2.846434 4.223282 46 H 6.173302 4.192968 2.779965 2.165080 1.092524 47 H 6.760801 4.700062 3.506639 2.170061 1.092281 48 H 5.799983 4.238798 2.808132 2.169806 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734399 6.606188 5.693317 0.000000 20 C 3.590432 2.532557 1.463671 4.229693 0.000000 21 C 4.723004 3.010456 2.498972 3.714309 1.404246 22 C 5.977599 4.391666 3.769327 2.450791 2.425928 23 C 6.326623 5.207357 4.269486 1.423834 2.805859 24 C 5.537502 4.951776 3.761054 2.450875 2.426120 25 C 4.153752 3.776053 2.485134 3.715618 1.403577 26 C 3.852266 6.211964 5.754129 10.337665 6.778688 27 C 4.872101 7.234415 6.583392 10.630273 7.426654 28 C 6.122750 8.518887 7.933453 11.979841 8.807821 29 C 6.565261 8.951568 8.558286 12.997399 9.579129 30 C 5.852598 8.154466 7.944996 12.768314 9.093769 31 C 4.508975 6.789760 6.584499 11.503709 7.752574 32 H 7.061918 8.516990 7.751067 10.185437 8.072741 33 H 5.515820 7.240227 7.079800 11.542850 8.082544 34 H 2.491921 4.253103 3.245589 7.158149 3.854814 35 H 2.115619 4.249219 4.327120 9.800131 5.695712 36 H 3.488643 1.080453 2.218929 6.601850 2.938124 37 H 4.833439 2.704924 2.726054 4.580087 2.163563 38 H 6.867430 5.048695 4.643535 2.673252 3.409376 39 H 6.178451 5.896330 4.631489 2.673853 3.409578 40 H 3.770932 4.055965 2.686866 4.590594 2.152150 41 H 4.902839 7.163170 6.332199 9.902386 6.993514 42 H 7.629367 10.017672 9.636429 14.026548 10.653521 43 H 6.493667 8.696828 8.632119 13.639728 9.852304 44 H 3.085695 4.702742 4.656264 9.625805 5.809330 45 H 2.637745 3.936118 3.486972 7.938651 4.365461 46 H 2.766988 4.826324 4.181344 8.537365 5.060644 47 H 2.708763 4.544399 4.408673 9.406196 5.572384 48 H 3.437422 5.731241 5.398544 10.210188 6.506907 21 22 23 24 25 21 C 0.000000 22 C 1.383442 0.000000 23 C 2.413052 1.404512 0.000000 24 C 2.788666 2.427597 1.403176 0.000000 25 C 2.414734 2.789109 2.413364 1.384874 0.000000 26 C 8.073930 9.123188 9.075193 7.947784 6.724411 27 C 8.782064 9.704732 9.461779 8.220593 7.116961 28 C 10.163113 11.090791 10.831144 9.572606 8.489487 29 C 10.893011 11.918302 11.787640 10.588465 9.427097 30 C 10.339171 11.458785 11.488447 10.386112 9.141857 31 C 8.976031 10.114937 10.198939 9.144965 7.872228 32 H 9.053555 9.629406 9.314315 8.360928 7.699199 33 H 9.091764 10.148193 10.313986 9.439521 8.297483 34 H 5.215786 6.099709 5.915456 4.758464 3.565457 35 H 6.809512 8.078193 8.404432 7.536297 6.159227 36 H 2.898395 4.226883 5.275153 5.302660 4.311424 37 H 1.085464 2.131409 3.391197 3.874029 3.403787 38 H 2.146268 1.084693 2.159241 3.409823 3.873784 39 H 3.873473 3.410107 2.158060 1.084819 2.147547 40 H 3.396822 3.873620 3.397038 2.142399 1.084535 41 H 8.370194 9.180123 8.803848 7.506880 6.502166 42 H 11.972747 12.989692 12.834100 11.616231 10.474404 43 H 11.046519 12.216963 12.332417 11.280315 10.005731 44 H 6.799376 7.974268 8.296340 7.510579 6.251563 45 H 5.389610 6.443420 6.650221 5.852910 4.671461 46 H 6.403703 7.387305 7.278071 6.132573 4.910901 47 H 6.747030 7.898756 8.071288 7.124322 5.824724 48 H 7.806983 8.905286 8.910992 7.801780 6.526072 26 27 28 29 30 26 C 0.000000 27 C 1.395707 0.000000 28 C 2.408119 1.386662 0.000000 29 C 2.828477 2.432103 1.386625 0.000000 30 C 2.446331 2.789568 2.382599 1.390888 0.000000 31 C 1.395140 2.379481 2.719984 2.393890 1.385090 32 H 5.128268 5.026603 5.588457 6.201356 6.276331 33 H 3.343541 4.180292 4.582393 4.319523 3.499418 34 H 3.189778 3.605079 4.991103 5.874724 5.631733 35 H 2.729716 3.991283 4.940008 5.002725 4.066456 36 H 7.256271 8.304996 9.582300 9.978380 9.131677 37 H 8.384926 9.229382 10.591982 11.206469 10.530512 38 H 10.111626 10.739099 12.125735 12.921236 12.414085 39 H 8.165546 8.256134 9.561194 10.672301 10.610047 40 H 5.882588 6.156838 7.513022 8.506310 8.316550 41 H 2.149080 1.082548 2.147920 3.406737 3.871988 42 H 3.911993 3.407697 2.148639 1.083733 2.164164 43 H 3.413073 3.872973 3.380434 2.164300 1.083972 44 H 2.884765 4.166910 5.139766 5.204270 4.243271 45 H 3.452383 4.429404 5.663515 6.124899 5.460413 46 H 3.367305 3.678299 4.788384 5.529372 5.330228 47 H 4.012345 4.694850 5.621125 5.981833 5.465619 48 H 2.673346 3.130690 3.898257 4.278037 3.953366 31 32 33 34 35 31 C 0.000000 32 H 5.765051 0.000000 33 H 2.923766 4.161778 0.000000 34 H 4.428958 5.334697 5.232355 0.000000 35 H 2.809120 7.021319 4.432180 3.504573 0.000000 36 H 7.770870 9.369049 8.079012 5.293851 5.189706 37 H 9.150162 9.530553 9.187305 5.767209 6.830621 38 H 11.056286 10.482997 10.976340 7.137493 8.952057 39 H 9.440800 8.335934 9.793367 5.012617 8.070614 40 H 7.102092 7.107755 7.730080 2.716105 5.607863 41 H 3.368907 4.894433 4.872232 3.168244 4.475985 42 H 3.388129 6.874927 5.084873 6.928547 6.007228 43 H 2.136695 6.994544 3.768607 6.552642 4.549438 44 H 2.963534 5.171016 2.558628 3.554010 2.463527 45 H 4.145794 4.704923 3.727212 2.415836 3.244863 46 H 4.338631 7.416761 6.383756 2.593189 3.061133 47 H 4.487529 8.574187 6.704195 3.870361 2.512361 48 H 3.169681 7.585867 5.750075 3.685240 2.477211 36 37 38 39 40 36 H 0.000000 37 H 2.232474 0.000000 38 H 4.673084 2.455733 0.000000 39 H 6.325588 4.958814 4.305151 0.000000 40 H 4.796971 4.300684 4.958304 2.472716 0.000000 41 H 8.239476 8.928855 10.237879 7.437152 5.490216 42 H 11.039706 12.289001 13.997078 11.662117 9.535549 43 H 9.619785 11.152439 13.138426 11.558911 9.227455 44 H 5.561279 6.821938 8.794972 8.040252 5.806651 45 H 4.831756 5.590891 7.306984 6.367284 4.283548 46 H 5.850443 6.833788 8.405803 6.368551 4.053336 47 H 5.452651 6.919977 8.816212 7.554427 5.194762 48 H 6.739173 8.085911 9.891274 8.070208 5.696667 41 42 43 44 45 41 H 0.000000 42 H 4.290910 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213122 4.703880 0.000000 45 H 4.471332 7.182261 6.132866 1.771419 0.000000 46 H 3.473675 6.490531 6.182888 4.678258 4.364258 47 H 4.832816 6.898181 6.074306 4.791004 4.919621 48 H 3.438903 5.178102 4.689255 4.427453 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418591 0.0696894 0.0645941 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 3124.7370298863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000174 -0.000028 0.000005 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2402 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2633 48. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 0.000000089 0.000002084 2 9 -0.000000612 0.000000382 0.000001947 3 9 -0.000003219 0.000000480 -0.000000777 4 8 -0.000000143 -0.000000229 -0.000000375 5 7 -0.000000746 0.000001470 0.000000247 6 7 0.000002782 -0.000000143 -0.000002514 7 7 -0.000000635 0.000000303 -0.000001610 8 7 0.000001164 -0.000000593 0.000000297 9 7 0.000002684 -0.000001636 -0.000002292 10 6 -0.000000041 -0.000001253 0.000000838 11 6 -0.000000648 -0.000001281 -0.000000219 12 6 -0.000000702 0.000000318 0.000000434 13 6 -0.000000603 0.000000420 0.000000734 14 6 -0.000000502 0.000000460 0.000000784 15 6 -0.000000820 -0.000000084 0.000000404 16 6 -0.000000979 0.000000844 0.000000360 17 6 0.000001252 0.000000025 0.000001059 18 6 0.000001064 0.000000387 0.000000645 19 6 0.000003630 0.000000717 -0.000001881 20 6 0.000001766 -0.000000377 0.000000080 21 6 0.000002475 -0.000000137 0.000000184 22 6 0.000003058 -0.000000849 -0.000000528 23 6 0.000001778 -0.000001218 -0.000000798 24 6 0.000001507 -0.000000599 -0.000001362 25 6 0.000001191 -0.000000487 -0.000000766 26 6 -0.000001882 0.000000303 -0.000000481 27 6 -0.000002153 0.000000553 0.000000491 28 6 -0.000001856 0.000000063 -0.000001010 29 6 -0.000002655 0.000000755 0.000000340 30 6 -0.000002129 0.000000362 0.000000635 31 6 -0.000001930 -0.000000025 0.000001195 32 1 0.000000200 -0.000000208 -0.000001403 33 1 -0.000000743 0.000000164 0.000000650 34 1 -0.000000139 -0.000000280 -0.000000272 35 1 -0.000000675 0.000000404 0.000001226 36 1 0.000001794 -0.000000384 0.000001568 37 1 0.000002533 -0.000000084 0.000000518 38 1 0.000003297 -0.000000648 -0.000000396 39 1 0.000001364 -0.000000618 -0.000001767 40 1 0.000000586 -0.000000220 -0.000001118 41 1 -0.000001596 -0.000000012 -0.000001260 42 1 -0.000003288 0.000000445 0.000000014 43 1 -0.000002397 0.000000544 0.000001285 44 1 -0.000000150 0.000000522 0.000000541 45 1 0.000000676 -0.000000168 -0.000000066 46 1 -0.000001300 0.000000429 0.000000242 47 1 -0.000001283 0.000000507 0.000001239 48 1 -0.000001786 0.000000590 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001822 RMS 0.000000355 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.08D-09 DEPred=-9.89D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.93D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00220 0.00360 0.00507 0.00761 Eigenvalues --- 0.00935 0.01086 0.01093 0.01308 0.01616 Eigenvalues --- 0.01713 0.01817 0.01915 0.02046 0.02047 Eigenvalues --- 0.02120 0.02130 0.02152 0.02160 0.02175 Eigenvalues --- 0.02179 0.02205 0.02211 0.02216 0.02231 Eigenvalues --- 0.02243 0.02247 0.02256 0.02262 0.02356 Eigenvalues --- 0.02410 0.02498 0.03329 0.04297 0.04429 Eigenvalues --- 0.04744 0.04962 0.05235 0.05447 0.05603 Eigenvalues --- 0.05633 0.05901 0.06210 0.06786 0.07118 Eigenvalues --- 0.07505 0.08013 0.08484 0.09686 0.12549 Eigenvalues --- 0.15246 0.15683 0.15859 0.15950 0.15992 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16018 0.16050 0.16120 0.16331 0.17132 Eigenvalues --- 0.19229 0.19534 0.20460 0.22044 0.22337 Eigenvalues --- 0.22825 0.23041 0.23371 0.23614 0.23871 Eigenvalues --- 0.24171 0.24539 0.24744 0.24940 0.24959 Eigenvalues --- 0.25007 0.25105 0.25533 0.25941 0.26796 Eigenvalues --- 0.29423 0.29823 0.30458 0.31058 0.31633 Eigenvalues --- 0.32765 0.33753 0.34419 0.34459 0.34523 Eigenvalues --- 0.34607 0.34711 0.34903 0.35247 0.35394 Eigenvalues --- 0.35433 0.35451 0.35483 0.35505 0.35541 Eigenvalues --- 0.35867 0.35949 0.36144 0.36725 0.38125 Eigenvalues --- 0.39770 0.41445 0.41543 0.42301 0.42873 Eigenvalues --- 0.43557 0.44398 0.45143 0.45584 0.45717 Eigenvalues --- 0.46460 0.46682 0.46943 0.47191 0.47688 Eigenvalues --- 0.47965 0.48838 0.49111 0.49904 0.51314 Eigenvalues --- 0.52543 0.53391 0.54010 0.55586 0.58455 Eigenvalues --- 0.63299 0.66471 1.22538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.37058668D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72686662D-03 Quartic linear search produced a step of 0.03175. Iteration 1 RMS(Cart)= 0.00003486 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 -0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 -0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 0.00000 0.00000 2.54688 R5 2.66465 0.00000 -0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 -0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55016 -0.00000 -0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50717 -0.00000 0.00000 -0.00000 -0.00000 2.50717 R11 2.56876 0.00000 -0.00000 0.00000 0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 0.00000 -0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 -0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 -0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 -0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 -0.00000 -0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 -0.00000 0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 0.00000 -0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 -0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 -0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 -0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 -0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 -0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 -0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 -0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 -0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 -0.00000 0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 -0.00000 0.00000 -0.00000 1.55982 A2 1.85504 0.00000 -0.00000 0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 -0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23893 A6 1.77480 -0.00000 -0.00000 -0.00000 -0.00000 1.77480 A7 1.77895 0.00000 -0.00000 0.00000 -0.00000 1.77895 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 -0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 -0.00000 0.00000 -0.00000 2.21484 A15 1.96958 -0.00000 -0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 -0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 -0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92630 -0.00000 -0.00000 0.00000 0.00000 1.92630 A23 1.86471 0.00000 -0.00000 0.00000 0.00000 1.86471 A24 1.90201 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92651 -0.00000 -0.00000 -0.00001 -0.00001 1.92650 A27 1.94044 -0.00000 -0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 -0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92362 0.00000 -0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 -0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 -0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 -0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 -0.00000 -0.00000 -0.00000 1.98728 A40 2.14078 0.00000 -0.00000 0.00000 0.00000 2.14079 A41 2.15512 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 -0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 -0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 -0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 -0.00000 -0.00000 -0.00000 2.11130 A52 2.09690 -0.00000 -0.00000 -0.00000 -0.00000 2.09690 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 -0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 -0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 -0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10013 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 -0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 0.00000 -0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 0.00000 -0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 -0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 -0.00000 0.00000 -0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 -0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 -0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 0.00000 2.08313 A81 2.07711 -0.00000 -0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14191 0.00000 0.00000 0.00003 0.00003 3.14194 D1 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D2 3.13710 0.00000 -0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 0.00000 0.00000 0.00001 0.00001 0.00463 D4 -3.12139 0.00000 0.00000 0.00001 0.00001 -3.12138 D5 1.22768 0.00000 -0.00000 0.00000 -0.00000 1.22768 D6 -0.86966 -0.00000 -0.00000 -0.00000 -0.00001 -0.86967 D7 -2.96465 0.00000 -0.00000 0.00000 0.00000 -2.96465 D8 0.01025 0.00000 -0.00000 0.00002 0.00002 0.01026 D9 3.04145 0.00000 -0.00000 0.00002 0.00002 3.04147 D10 -0.01265 -0.00000 0.00000 -0.00001 -0.00001 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00001 -3.13665 D12 -3.03444 -0.00000 0.00000 -0.00002 -0.00002 -3.03446 D13 0.12474 0.00000 0.00000 -0.00000 -0.00000 0.12473 D14 -1.34644 0.00000 0.00000 0.00001 0.00001 -1.34643 D15 2.80025 0.00000 -0.00000 0.00001 0.00001 2.80027 D16 0.76184 -0.00000 -0.00000 0.00001 0.00001 0.76185 D17 1.66266 -0.00000 0.00000 0.00002 0.00002 1.66268 D18 -0.47383 -0.00000 0.00000 0.00002 0.00002 -0.47380 D19 -2.51224 -0.00000 0.00000 0.00002 0.00002 -2.51222 D20 -0.00505 -0.00000 0.00000 -0.00002 -0.00001 -0.00506 D21 3.12656 -0.00000 0.00000 -0.00001 -0.00001 3.12655 D22 -0.00213 0.00000 -0.00000 0.00001 0.00001 -0.00212 D23 -3.13353 0.00000 -0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13175 -0.00000 -0.00000 -0.00001 -0.00002 3.13173 D26 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D27 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D28 0.00867 0.00000 0.00000 0.00001 0.00001 0.00868 D29 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D30 1.22393 0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94722 0.00000 0.00000 0.00000 0.00000 -2.94722 D32 -0.82819 -0.00000 0.00000 -0.00001 -0.00001 -0.82820 D33 -2.95485 -0.00000 0.00000 -0.00001 -0.00001 -2.95485 D34 -0.84281 0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27622 -0.00000 0.00000 -0.00001 -0.00001 1.27620 D36 -0.87418 0.00000 0.00000 -0.00001 -0.00001 -0.87419 D37 1.23785 0.00000 0.00000 -0.00000 0.00000 1.23785 D38 -2.92630 -0.00000 0.00000 -0.00001 -0.00001 -2.92631 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 -0.00000 0.00000 -3.07998 D42 -3.10028 -0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96081 -0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00001 -0.00001 1.09703 D45 1.06325 0.00000 -0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 0.00000 -0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 0.00000 -0.00000 -0.00000 -0.00000 -1.02262 D48 0.01965 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09697 -0.00000 -0.00000 -0.00001 -0.00001 -3.09698 D50 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01308 -0.00000 -0.00000 -0.00001 -0.00001 -1.01309 D52 -2.07520 0.00000 0.00000 -0.00001 -0.00000 -2.07521 D53 1.09136 0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 0.00000 0.00000 0.00002 0.00002 2.27988 D64 -0.86683 0.00000 0.00000 0.00002 0.00002 -0.86681 D65 -1.85402 -0.00000 0.00000 0.00001 0.00002 -1.85401 D66 1.28247 -0.00000 0.00000 0.00001 0.00001 1.28249 D67 0.22773 -0.00000 0.00000 0.00001 0.00002 0.22775 D68 -2.91896 -0.00000 0.00000 0.00001 0.00002 -2.91894 D69 -0.00843 -0.00000 -0.00000 -0.00001 -0.00001 -0.00844 D70 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D71 3.11590 -0.00000 -0.00000 -0.00002 -0.00002 3.11589 D72 -0.01790 -0.00000 -0.00000 -0.00001 -0.00001 -0.01790 D73 3.00598 -0.00000 -0.00001 -0.00006 -0.00007 3.00591 D74 -0.13592 -0.00000 -0.00001 -0.00006 -0.00007 -0.13599 D75 -0.14381 -0.00000 -0.00001 -0.00007 -0.00007 -0.14388 D76 2.99748 -0.00000 -0.00001 -0.00007 -0.00007 2.99741 D77 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13704 D78 -0.01590 -0.00000 -0.00000 -0.00001 -0.00001 -0.01591 D79 -0.00425 -0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D80 3.12599 -0.00000 -0.00000 -0.00001 -0.00001 3.12598 D81 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D87 -3.12762 0.00000 0.00000 0.00001 0.00001 -3.12761 D88 0.00867 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D93 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D95 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D96 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13548 -0.00000 -0.00000 0.00000 0.00000 -3.13547 D99 3.13968 0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 -0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 -0.00000 -0.00001 -0.00001 -3.12395 D102 0.01431 0.00000 -0.00000 0.00000 -0.00000 0.01431 D103 -0.00602 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00827 0.00000 0.00000 0.00002 0.00002 0.00829 D106 3.12348 0.00000 0.00000 0.00001 0.00001 3.12349 D107 -3.10921 0.00000 -0.00000 0.00001 0.00001 -3.10920 D108 0.00600 0.00000 0.00000 0.00001 0.00001 0.00600 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 -0.00000 -0.00001 -0.00001 0.00394 D112 -3.13700 -0.00000 -0.00000 -0.00001 -0.00001 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D118 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D119 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11460 -0.00000 0.00000 -0.00001 -0.00001 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02169 -0.00000 0.00000 -0.00001 -0.00001 -0.02170 D124 -3.13723 -0.00000 -0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.651511D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889996 8.119649 6.736499 2 9 0 -1.797650 10.945898 2.997561 3 9 0 2.390474 9.338901 -0.058590 4 8 0 1.183780 8.321227 4.467289 5 7 0 1.089619 11.288334 4.951482 6 7 0 2.380333 11.056126 5.306896 7 7 0 2.207968 12.979254 4.100075 8 7 0 -0.464181 7.306569 6.529537 9 7 0 3.547522 3.961828 12.095197 10 6 0 2.998432 12.101580 4.772852 11 6 0 1.013097 12.426452 4.230417 12 6 0 0.044760 10.325487 5.218947 13 6 0 0.056103 9.132830 4.226552 14 6 0 -1.258614 8.306167 4.409909 15 6 0 -1.273502 7.082568 3.494816 16 6 0 -1.413326 7.884828 5.841467 17 6 0 -2.156270 7.391106 8.101585 18 6 0 -0.861801 7.022201 7.818945 19 6 0 2.795917 4.484124 11.367619 20 6 0 0.073521 6.373567 8.739152 21 6 0 -0.236165 6.214619 10.099569 22 6 0 0.649503 5.595940 10.963712 23 6 0 1.879986 5.119906 10.482095 24 6 0 2.202394 5.275952 9.125406 25 6 0 1.306885 5.895512 8.269785 26 6 0 0.171277 9.633470 2.796605 27 6 0 1.243875 9.246839 1.991592 28 6 0 1.344303 9.730016 0.695719 29 6 0 0.411928 10.598483 0.148755 30 6 0 -0.658588 10.996625 0.942511 31 6 0 -0.756385 10.512127 2.236409 32 1 0 4.065669 12.236297 4.884270 33 1 0 0.076040 12.806646 3.846015 34 1 0 1.023086 7.875878 5.318505 35 1 0 -2.099671 8.957370 4.151961 36 1 0 -2.712883 7.262599 9.018671 37 1 0 -1.176887 6.588120 10.491705 38 1 0 0.400842 5.480671 12.013207 39 1 0 3.152267 4.908515 8.751824 40 1 0 1.554300 6.010698 7.220149 41 1 0 1.994642 8.573204 2.384624 42 1 0 0.525766 10.954916 -0.868337 43 1 0 -1.413898 11.680535 0.572689 44 1 0 -0.909014 10.855428 5.176016 45 1 0 0.183142 9.947460 6.234657 46 1 0 -0.412248 6.443210 3.702357 47 1 0 -2.183696 6.497936 3.645913 48 1 0 -1.232014 7.385340 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812542 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667504 4.235319 4.793260 0.000000 5 N 5.391121 3.503056 5.531124 3.007829 0.000000 6 N 6.200244 4.775011 5.633596 3.101024 1.358743 7 N 7.520354 4.625478 5.529916 4.783410 2.198819 8 N 2.566810 5.243826 7.462093 2.828104 4.556205 9 N 9.351190 12.653659 13.340397 9.098166 10.523860 10 C 7.374637 5.243059 5.598646 4.204450 2.082509 11 C 6.329544 3.407679 5.461293 4.115593 1.349482 12 C 3.972591 2.951939 5.859021 2.424751 1.445802 13 C 4.000733 2.869501 4.884076 1.410074 2.497975 14 C 2.847668 3.041951 5.860876 2.443114 3.834165 15 C 3.767903 3.930307 5.580543 2.918598 5.039314 16 C 1.742634 4.195910 7.168954 2.970484 4.317484 17 C 1.712480 6.230266 9.542287 5.022865 5.970539 18 C 2.547481 6.286251 8.831758 4.135876 5.498206 19 C 8.184982 11.528802 12.421413 8.058344 9.506605 20 C 3.980183 7.574520 9.568789 4.824404 6.287593 21 C 4.688518 8.675354 10.947537 6.178724 7.348680 22 C 6.063538 9.903039 11.769956 7.065137 8.291198 23 C 6.766142 10.172780 11.365147 6.849165 8.322371 24 C 6.302850 9.257382 10.044337 5.657679 7.403286 25 C 4.991149 7.933530 9.077055 4.512010 6.335682 26 C 5.214001 2.374769 3.628187 2.353365 2.868000 27 C 6.393246 3.626245 2.350831 2.643756 3.598951 28 C 7.550735 4.080284 1.347748 4.029292 4.539245 29 C 7.774682 3.621964 2.354609 4.942812 4.899118 30 C 6.842986 2.350162 3.612068 4.793342 4.383283 31 C 5.525129 1.360788 4.067702 3.679824 3.373700 32 H 8.292093 6.293116 5.969342 4.879234 3.124103 33 H 6.254615 2.773621 5.712075 4.661765 2.134168 34 H 4.169214 4.771620 5.737886 0.974026 3.432781 35 H 2.829527 2.319073 6.167309 3.359340 4.030410 36 H 2.444221 7.117452 10.618472 6.084387 6.870778 37 H 4.402488 8.691247 11.471774 6.698508 7.610725 38 H 6.755551 10.769584 12.828595 8.100780 9.169041 39 H 7.133152 9.698620 9.891008 5.820549 7.707088 40 H 4.943010 7.309037 8.047122 3.613042 5.763352 41 H 6.557760 4.515180 2.590804 2.249107 3.844446 42 H 8.805662 4.510377 2.596985 5.986501 5.856568 43 H 7.269892 2.562608 4.511653 5.762013 5.059175 44 H 3.720736 2.354470 6.370838 3.362181 2.057270 45 H 3.610666 3.924183 6.696836 2.601826 2.065474 46 H 4.260950 4.763431 5.512259 2.580577 5.224093 47 H 3.560973 4.511513 6.535859 3.916496 5.947017 48 H 4.658533 3.647250 4.817532 3.286353 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862642 6.724731 0.000000 9 N 9.887993 12.125607 7.632668 0.000000 10 C 1.326735 1.359328 6.169908 10.962381 0.000000 11 C 2.214935 1.322987 5.803576 11.829113 2.083587 12 C 2.448769 3.601919 3.330245 10.002415 3.475297 13 C 3.204412 4.409251 2.984906 10.042153 4.215355 14 C 4.648526 5.826742 2.474498 10.051660 5.714834 15 C 5.694147 6.874436 3.148763 10.341559 6.713664 16 C 4.973404 6.488405 1.307173 8.894328 6.195688 17 C 6.467103 8.141624 2.311200 7.761580 7.735631 18 C 5.752771 7.664199 1.378963 6.862531 7.069666 19 C 8.949653 11.195093 6.480855 1.169218 10.077580 20 C 6.247248 8.349370 2.458051 5.398908 7.556240 21 C 7.297669 9.366323 3.740251 4.834654 8.572797 22 C 8.050402 10.200571 4.881439 3.514128 9.282649 23 C 7.891244 10.129516 5.089139 2.593051 9.087912 24 C 6.929869 9.197545 4.239406 3.515103 8.134347 25 C 6.046730 8.269089 2.855910 4.836668 7.321554 26 C 3.633929 4.128124 4.444441 11.403085 4.241453 27 C 3.944147 4.393870 5.222552 11.632754 4.354701 28 C 4.908654 4.784674 6.570932 12.964346 4.998347 29 C 5.539899 4.950431 7.233163 14.021220 5.507412 30 C 5.318500 4.702995 6.698445 13.840597 5.409827 31 C 4.422989 4.283381 5.365811 12.594670 4.801932 32 H 2.100422 2.148954 6.894103 10.987846 1.081461 33 H 3.241646 2.153940 6.143612 12.582964 3.145874 34 H 3.457778 5.378936 2.000669 8.222902 4.696412 35 H 5.080265 5.893555 3.324581 10.951768 6.021812 36 H 7.355880 9.004860 3.354756 7.717043 8.605919 37 H 7.713568 9.651775 4.089364 5.638141 8.974231 38 H 8.943080 11.050434 5.844040 3.495025 10.149219 39 H 7.089184 9.363082 4.875235 3.497225 8.221683 40 H 5.458865 7.663088 2.496095 5.651273 6.721133 41 H 3.854003 4.733029 4.983019 10.861466 4.377290 42 H 6.448501 5.622532 8.307765 15.036206 6.265136 43 H 6.099082 5.219869 7.451012 14.729641 6.106333 44 H 3.298063 3.922227 3.824172 10.735804 4.121113 45 H 2.630120 4.224705 2.735011 9.027334 3.834445 46 H 5.626015 7.052913 2.956523 9.606081 6.692970 47 H 6.660805 7.842222 3.453390 10.519938 7.715262 48 H 5.891696 6.772253 4.156467 11.299718 6.749577 11 12 13 14 15 11 C 0.000000 12 C 2.515734 0.000000 13 C 3.429839 1.551582 0.000000 14 C 4.708464 2.535938 1.563801 0.000000 15 C 5.858903 3.902175 2.550855 1.528009 0.000000 16 C 5.395309 2.910389 2.514892 1.500274 2.483937 17 C 7.098277 4.665268 4.789997 3.907889 4.700722 18 C 6.752681 4.300412 4.266449 3.664363 4.344103 19 C 10.825834 8.916085 8.950525 8.913864 9.235427 20 C 7.605846 5.292479 5.289366 4.924619 5.460788 21 C 8.636809 6.387381 6.564580 6.147537 6.741822 22 C 9.598195 7.465699 7.632237 7.344288 7.854452 23 C 9.655081 7.626720 7.652577 7.541519 7.913192 24 C 8.746713 6.738962 6.594000 6.587616 6.859246 25 C 7.684789 5.524967 5.328454 5.224145 5.555883 26 C 3.250419 2.522427 1.519426 2.531615 3.013634 27 C 3.895579 3.607933 2.533545 3.604938 3.644303 28 C 4.458089 4.743732 3.805638 4.753707 4.657986 29 C 4.512521 5.090795 4.347779 5.118873 5.137943 30 C 3.955914 4.385548 3.843103 4.429610 4.712985 31 C 3.282038 3.093898 2.554069 3.137291 3.689563 32 H 3.127600 4.464405 5.112799 6.634676 7.549719 33 H 1.081845 2.835854 3.693525 4.727958 5.891492 34 H 4.678862 2.639625 1.925447 2.493361 3.038009 35 H 4.661546 2.758404 2.164189 1.094523 2.151575 36 H 7.967162 5.605692 5.842042 4.944151 5.711147 37 H 8.836621 6.577409 6.873715 6.320333 7.015003 38 H 10.449428 8.352305 8.607503 8.279333 8.827938 39 H 9.029870 7.175055 6.921644 7.060605 7.207640 40 H 7.098824 4.990083 4.577546 4.591199 4.798278 41 H 4.383823 3.860820 2.731999 3.841453 3.759692 42 H 5.329184 6.138613 5.431250 6.169259 6.104879 43 H 4.452603 5.054855 4.690674 5.112214 5.449756 44 H 2.656461 1.091955 2.190953 2.684748 4.146536 45 H 3.294117 1.092575 2.170771 2.846438 4.223286 46 H 6.173300 4.192968 2.779962 2.165080 1.092524 47 H 6.760800 4.700063 3.506637 2.170061 1.092281 48 H 5.799977 4.238793 2.808129 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734396 6.606186 5.693314 0.000000 20 C 3.590431 2.532557 1.463671 4.229690 0.000000 21 C 4.723001 3.010460 2.498971 3.714308 1.404246 22 C 5.977596 4.391669 3.769326 2.450790 2.425928 23 C 6.326621 5.207355 4.269484 1.423833 2.805857 24 C 5.537501 4.951771 3.761052 2.450874 2.426118 25 C 4.153752 3.776048 2.485133 3.715617 1.403577 26 C 3.852260 6.211963 5.754118 10.337640 6.778671 27 C 4.872098 7.234414 6.583383 10.630249 7.426640 28 C 6.122742 8.518883 7.933443 11.979818 8.807806 29 C 6.565246 8.951559 8.558271 12.997374 9.579110 30 C 5.852579 8.154456 7.944978 12.768287 9.093748 31 C 4.508960 6.789752 6.584482 11.503681 7.752553 32 H 7.061933 8.517013 7.751069 10.185395 8.072729 33 H 5.515826 7.240246 7.079797 11.542818 8.082530 34 H 2.491922 4.253098 3.245576 7.158122 3.854794 35 H 2.115620 4.249225 4.327121 9.800125 5.695711 36 H 3.488645 1.080454 2.218927 6.601845 2.938121 37 H 4.833432 2.704931 2.726051 4.580088 2.163562 38 H 6.867426 5.048700 4.643535 2.673252 3.409375 39 H 6.178451 5.896324 4.631487 2.673851 3.409577 40 H 3.770932 4.055956 2.686863 4.590594 2.152149 41 H 4.902844 7.163174 6.332197 9.902365 6.993506 42 H 7.629351 10.017662 9.636413 14.026524 10.653503 43 H 6.493645 8.696815 8.632098 13.639700 9.852281 44 H 3.085713 4.702779 4.656279 9.625798 5.809336 45 H 2.637757 3.936142 3.486977 7.938636 4.365457 46 H 2.766986 4.826315 4.181342 8.537365 5.060644 47 H 2.708762 4.544393 4.408679 9.406207 5.572394 48 H 3.437421 5.731238 5.398544 10.210185 6.506907 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413052 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414734 2.789110 2.413364 1.384874 0.000000 26 C 8.073899 9.123157 9.075170 7.947775 6.724406 27 C 8.782037 9.704704 9.461758 8.220584 7.116957 28 C 10.163086 11.090763 10.831124 9.572598 8.489482 29 C 10.892980 11.918271 11.787618 10.588455 9.427090 30 C 10.339136 11.458750 11.488422 10.386100 9.141848 31 C 8.975996 10.114901 10.198914 9.144954 7.872220 32 H 9.053492 9.629338 9.314283 8.360946 7.699231 33 H 9.091713 10.148140 10.313959 9.439529 8.297500 34 H 5.215753 6.099676 5.915431 4.758453 3.565452 35 H 6.809507 8.078188 8.404428 7.536296 6.159227 36 H 2.898402 4.226887 5.275148 5.302650 4.311414 37 H 1.085464 2.131411 3.391198 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873785 39 H 3.873473 3.410107 2.158060 1.084819 2.147547 40 H 3.396823 3.873621 3.397039 2.142401 1.084535 41 H 8.370174 9.180101 8.803832 7.506875 6.502167 42 H 11.972716 12.989662 12.834078 11.616222 10.474397 43 H 11.046481 12.216926 12.332391 11.280303 10.005721 44 H 6.799354 7.974247 8.296337 7.510599 6.251591 45 H 5.389570 6.443382 6.650209 5.852930 4.671491 46 H 6.403716 7.387317 7.278071 6.132561 4.910885 47 H 6.747060 7.898784 8.071299 7.124315 5.824711 48 H 7.806992 8.905294 8.910990 7.801769 6.526060 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408118 1.386662 0.000000 29 C 2.828476 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382599 1.390888 0.000000 31 C 1.395140 2.379481 2.719984 2.393891 1.385090 32 H 5.128288 5.026625 5.588491 6.201400 6.276372 33 H 3.343558 4.180305 4.582413 4.319553 3.499455 34 H 3.189778 3.605084 4.991108 5.874726 5.631732 35 H 2.729708 3.991277 4.939995 5.002703 4.066429 36 H 7.256275 8.304998 9.582299 9.978376 9.131672 37 H 8.384884 9.229345 10.591944 11.206426 10.530463 38 H 10.111587 10.739064 12.125700 12.921198 12.414042 39 H 8.165546 8.256135 9.561195 10.672301 10.610046 40 H 5.882599 6.156849 7.513030 8.506316 8.316555 41 H 2.149082 1.082548 2.147919 3.406736 3.871988 42 H 3.911992 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884755 4.166900 5.139753 5.204255 4.243255 45 H 3.452381 4.429405 5.663516 6.124899 5.460409 46 H 3.367291 3.678288 4.788366 5.529345 5.330199 47 H 4.012330 4.694837 5.621100 5.981794 5.465578 48 H 2.673328 3.130674 3.898229 4.277997 3.953324 31 32 33 34 35 31 C 0.000000 32 H 5.765079 0.000000 33 H 2.923796 4.161780 0.000000 34 H 4.428955 5.334709 5.232360 0.000000 35 H 2.809097 7.021329 4.432183 3.504578 0.000000 36 H 7.770869 9.369082 8.079042 5.293846 5.189716 37 H 9.150113 9.530458 9.187224 5.767167 6.830610 38 H 11.056243 10.482899 10.976267 7.137453 8.952050 39 H 9.440798 8.335986 9.793397 5.012618 8.070615 40 H 7.102098 7.107840 7.730132 2.716125 5.607866 41 H 3.368908 4.894450 4.872241 3.168255 4.475987 42 H 3.388129 6.874979 5.084906 6.928550 6.007204 43 H 2.136695 6.994588 3.768647 6.552639 4.549407 44 H 2.963519 5.171014 2.558610 3.554016 2.463530 45 H 4.145787 4.704927 3.727201 2.415842 3.244863 46 H 4.338608 7.416772 6.383759 2.593195 3.061133 47 H 4.487499 8.574198 6.704197 3.870367 2.512361 48 H 3.169650 7.585874 5.750076 3.685245 2.477210 36 37 38 39 40 36 H 0.000000 37 H 2.232495 0.000000 38 H 4.673092 2.455736 0.000000 39 H 6.325575 4.958814 4.305151 0.000000 40 H 4.796955 4.300683 4.958305 2.472718 0.000000 41 H 8.239482 8.928826 10.237850 7.437156 5.490232 42 H 11.039700 12.288958 13.997040 11.662117 9.535554 43 H 9.619779 11.152388 13.138381 11.558909 9.227458 44 H 5.561327 6.821893 8.794937 8.040285 5.806703 45 H 4.831788 5.590823 7.306930 6.367323 4.283615 46 H 5.850428 6.833807 8.405821 6.368530 4.053300 47 H 5.452639 6.920019 8.816250 7.554409 5.194726 48 H 6.739167 8.085924 9.891287 8.070192 5.696643 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629432 6.213107 4.703864 0.000000 45 H 4.471339 7.182262 6.132860 1.771421 0.000000 46 H 3.473674 6.490501 6.182855 4.678260 4.364264 47 H 4.832814 6.898138 6.074260 4.791008 4.919627 48 H 3.438898 5.178059 4.689212 4.427447 4.788094 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418577 0.0696897 0.0645943 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 3124.7376654100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000047 0.000001 -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2372 1652. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.78D-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 0.000000899 -0.000000192 0.000001618 2 9 -0.000001498 0.000000620 0.000001107 3 9 -0.000003413 0.000000539 -0.000000731 4 8 -0.000000523 0.000000593 -0.000000753 5 7 0.000000138 -0.000000522 0.000000081 6 7 0.000000958 0.000000457 -0.000000372 7 7 -0.000000917 0.000000079 -0.000001335 8 7 0.000000769 -0.000000118 0.000000666 9 7 0.000003083 -0.000000758 -0.000002171 10 6 -0.000000467 -0.000001279 -0.000000869 11 6 0.000000258 0.000000967 0.000000561 12 6 -0.000000061 0.000000274 0.000000027 13 6 -0.000000930 -0.000000561 0.000000146 14 6 -0.000000209 0.000000334 0.000001418 15 6 -0.000001242 -0.000000157 0.000000480 16 6 -0.000000669 0.000000824 0.000000556 17 6 0.000001696 0.000000335 0.000001467 18 6 0.000000798 -0.000000375 0.000000452 19 6 0.000003056 -0.000001214 -0.000001771 20 6 0.000001597 -0.000000378 0.000000065 21 6 0.000002397 -0.000000242 -0.000000073 22 6 0.000002662 -0.000000491 -0.000000558 23 6 0.000002404 -0.000000545 -0.000000982 24 6 0.000001533 -0.000000390 -0.000001461 25 6 0.000001171 -0.000000494 -0.000000781 26 6 -0.000001122 0.000000342 -0.000000453 27 6 -0.000002171 0.000000204 0.000000013 28 6 -0.000001723 0.000000051 -0.000001082 29 6 -0.000002895 0.000000654 0.000000285 30 6 -0.000002238 0.000000516 0.000000867 31 6 -0.000001183 0.000000742 0.000000839 32 1 0.000000122 -0.000000319 -0.000001857 33 1 -0.000000544 -0.000000050 0.000000292 34 1 -0.000000311 -0.000000194 -0.000000289 35 1 -0.000000596 0.000000193 0.000001455 36 1 0.000001840 -0.000000110 0.000001534 37 1 0.000002482 -0.000000163 0.000000577 38 1 0.000003300 -0.000000646 -0.000000254 39 1 0.000001486 -0.000000642 -0.000001799 40 1 0.000000633 -0.000000292 -0.000000930 41 1 -0.000001643 0.000000037 -0.000000868 42 1 -0.000003218 0.000000479 0.000000065 43 1 -0.000002399 0.000000622 0.000001220 44 1 0.000000285 0.000000073 0.000001037 45 1 0.000000672 -0.000000117 0.000000317 46 1 -0.000001243 0.000000373 0.000000239 47 1 -0.000001221 0.000000436 0.000001186 48 1 -0.000001804 0.000000502 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000199 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.09D-10 DEPred=-1.65D-10 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.72D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00217 0.00352 0.00477 0.00722 Eigenvalues --- 0.00909 0.01039 0.01099 0.01295 0.01635 Eigenvalues --- 0.01713 0.01817 0.01916 0.02047 0.02051 Eigenvalues --- 0.02121 0.02130 0.02147 0.02170 0.02175 Eigenvalues --- 0.02178 0.02205 0.02210 0.02216 0.02231 Eigenvalues --- 0.02243 0.02246 0.02253 0.02261 0.02390 Eigenvalues --- 0.02479 0.02578 0.03402 0.04326 0.04680 Eigenvalues --- 0.04876 0.05213 0.05332 0.05438 0.05608 Eigenvalues --- 0.05634 0.05917 0.06406 0.06782 0.07178 Eigenvalues --- 0.07530 0.08109 0.08527 0.09691 0.12555 Eigenvalues --- 0.15280 0.15657 0.15868 0.15929 0.15990 Eigenvalues --- 0.15997 0.16001 0.16001 0.16006 0.16017 Eigenvalues --- 0.16026 0.16058 0.16101 0.16379 0.17182 Eigenvalues --- 0.19249 0.19439 0.20184 0.22027 0.22332 Eigenvalues --- 0.22850 0.23057 0.23444 0.23636 0.24106 Eigenvalues --- 0.24160 0.24548 0.24747 0.24965 0.24977 Eigenvalues --- 0.25028 0.25112 0.25575 0.25852 0.26937 Eigenvalues --- 0.29449 0.29805 0.30687 0.31606 0.31760 Eigenvalues --- 0.32839 0.33802 0.34426 0.34458 0.34539 Eigenvalues --- 0.34606 0.34719 0.34922 0.35267 0.35396 Eigenvalues --- 0.35437 0.35456 0.35491 0.35530 0.35612 Eigenvalues --- 0.35870 0.35949 0.36155 0.36744 0.38572 Eigenvalues --- 0.39847 0.41452 0.41637 0.42299 0.42931 Eigenvalues --- 0.43551 0.44441 0.45232 0.45638 0.45745 Eigenvalues --- 0.46420 0.46680 0.46947 0.47192 0.47710 Eigenvalues --- 0.48012 0.48863 0.49746 0.50482 0.51795 Eigenvalues --- 0.52547 0.53668 0.53999 0.55545 0.58056 Eigenvalues --- 0.63471 0.66528 1.22555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.83753705D-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= 1.64167322D-03 Quartic linear search produced a step of -0.17730. Iteration 1 RMS(Cart)= 0.00001540 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 3.29310 -0.00000 -0.00000 0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 -0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 0.00000 2.57152 R4 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 -0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 -0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 -0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 -0.00000 0.00000 2.55015 R9 2.73217 0.00000 -0.00000 0.00000 0.00000 2.73217 R10 2.50717 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 -0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 -0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 -0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 -0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 -0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 0.00000 2.06467 R21 2.95515 0.00000 -0.00000 0.00000 0.00000 2.95516 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 -0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 -0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 -0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R39 2.65162 0.00000 -0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 -0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 -0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 -0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 -0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23893 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77895 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 -0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 -0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 0.00000 -0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 -0.00000 0.00000 0.00000 1.90469 A20 1.89135 -0.00000 -0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 -0.00000 -0.00000 -0.00000 1.91673 A22 1.92630 0.00000 -0.00000 0.00000 0.00000 1.92630 A23 1.86471 -0.00000 -0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 -0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 -0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 -0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 -0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 -0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 -0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 0.00000 -0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A47 2.20322 -0.00000 -0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A50 2.07055 0.00000 -0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 -0.00000 0.00000 2.11130 A52 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A53 2.07493 0.00000 -0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 -0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 -0.00000 0.00000 -0.00000 2.09048 A57 2.09631 0.00000 -0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 -0.00000 0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 -0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 -0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A68 2.04189 -0.00000 -0.00000 0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 -0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 -0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 -0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 -0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 -0.00000 0.00001 0.00000 3.14194 D1 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D2 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D3 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00462 D4 -3.12138 0.00000 -0.00000 0.00000 0.00000 -3.12137 D5 1.22768 0.00000 0.00000 0.00000 0.00000 1.22768 D6 -0.86967 0.00000 0.00000 0.00000 0.00000 -0.86967 D7 -2.96465 -0.00000 -0.00000 0.00000 0.00000 -2.96465 D8 0.01026 -0.00000 -0.00000 -0.00000 -0.00000 0.01026 D9 3.04147 -0.00000 -0.00000 -0.00001 -0.00001 3.04146 D10 -0.01266 0.00000 0.00000 0.00000 0.00001 -0.01265 D11 -3.13665 -0.00000 -0.00000 -0.00000 -0.00000 -3.13665 D12 -3.03446 0.00000 0.00000 0.00001 0.00001 -3.03445 D13 0.12473 -0.00000 0.00000 0.00000 0.00000 0.12474 D14 -1.34643 -0.00000 -0.00000 -0.00001 -0.00001 -1.34644 D15 2.80027 -0.00000 -0.00000 -0.00001 -0.00001 2.80026 D16 0.76185 -0.00000 -0.00000 -0.00001 -0.00001 0.76184 D17 1.66268 -0.00000 -0.00000 -0.00001 -0.00002 1.66266 D18 -0.47380 -0.00000 -0.00000 -0.00001 -0.00002 -0.47382 D19 -2.51222 -0.00000 -0.00000 -0.00002 -0.00002 -2.51224 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12656 D22 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D23 -3.13352 0.00000 -0.00000 0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 -0.00000 -0.00000 -0.00000 0.00873 D25 3.13173 0.00000 0.00000 0.00000 0.00001 3.13174 D26 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D28 0.00868 -0.00000 -0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94722 -0.00000 -0.00000 -0.00000 -0.00000 -2.94722 D32 -0.82820 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95485 -0.00000 0.00000 -0.00000 0.00000 -2.95485 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 0.00000 0.00000 0.00000 0.00000 1.27621 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23785 -0.00000 -0.00000 0.00000 0.00000 1.23785 D38 -2.92631 0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 -0.00000 -0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00001 -0.96082 D44 1.09703 0.00000 0.00000 0.00000 0.00001 1.09704 D45 1.06324 -0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 -0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 0.00000 0.00000 -0.00000 0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 0.00000 0.00000 -0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 -0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 -0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 -0.00000 0.00000 0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27988 -0.00000 -0.00000 -0.00001 -0.00002 2.27986 D64 -0.86681 -0.00000 -0.00000 -0.00001 -0.00001 -0.86683 D65 -1.85401 0.00000 -0.00000 -0.00001 -0.00002 -1.85402 D66 1.28249 -0.00000 -0.00000 -0.00001 -0.00001 1.28247 D67 0.22775 -0.00000 -0.00000 -0.00001 -0.00002 0.22773 D68 -2.91894 -0.00000 -0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.11589 -0.00000 0.00000 -0.00001 -0.00000 3.11588 D72 -0.01790 -0.00000 0.00000 -0.00001 -0.00001 -0.01791 D73 3.00591 -0.00000 0.00001 -0.00002 -0.00001 3.00590 D74 -0.13599 -0.00000 0.00001 -0.00002 -0.00001 -0.13600 D75 -0.14388 -0.00000 0.00001 -0.00002 -0.00001 -0.14389 D76 2.99741 -0.00000 0.00001 -0.00002 -0.00001 2.99740 D77 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D78 -0.01591 -0.00000 0.00000 -0.00000 0.00000 -0.01591 D79 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D80 3.12598 -0.00000 0.00000 -0.00000 -0.00000 3.12598 D81 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D82 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00293 D83 0.00286 -0.00000 -0.00000 0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D85 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D87 -3.12761 0.00000 -0.00000 0.00000 0.00000 -3.12761 D88 0.00868 0.00000 -0.00000 0.00000 0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D93 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D95 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 -0.00000 0.00000 0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 -0.00000 0.00000 0.00000 0.00421 D101 -3.12395 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 -0.00000 0.00000 -0.00000 3.13223 D105 0.00829 -0.00000 -0.00000 -0.00000 -0.00001 0.00828 D106 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 -0.00000 -0.00000 -0.00000 -3.10920 D108 0.00600 0.00000 -0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 -0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 -0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 -0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D118 3.13211 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.475648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889988 8.119663 6.736504 2 9 0 -1.797662 10.945889 2.997554 3 9 0 2.390487 9.338924 -0.058580 4 8 0 1.183783 8.321236 4.467292 5 7 0 1.089612 11.288338 4.951485 6 7 0 2.380326 11.056138 5.306907 7 7 0 2.207957 12.979247 4.100052 8 7 0 -0.464181 7.306563 6.529536 9 7 0 3.547513 3.961812 12.095197 10 6 0 2.998422 12.101584 4.772844 11 6 0 1.013088 12.426446 4.230404 12 6 0 0.044755 10.325488 5.218950 13 6 0 0.056101 9.132832 4.226553 14 6 0 -1.258611 8.306161 4.409908 15 6 0 -1.273490 7.082559 3.494818 16 6 0 -1.413324 7.884827 5.841468 17 6 0 -2.156262 7.391122 8.101591 18 6 0 -0.861798 7.022203 7.818947 19 6 0 2.795912 4.484111 11.367618 20 6 0 0.073522 6.373565 8.739152 21 6 0 -0.236157 6.214634 10.099573 22 6 0 0.649509 5.595951 10.963716 23 6 0 1.879982 5.119897 10.482095 24 6 0 2.202382 5.275924 9.125401 25 6 0 1.306875 5.895488 8.269781 26 6 0 0.171276 9.633474 2.796606 27 6 0 1.243880 9.246851 1.991597 28 6 0 1.344311 9.730031 0.695724 29 6 0 0.411931 10.598493 0.148758 30 6 0 -0.658590 10.996627 0.942511 31 6 0 -0.756389 10.512127 2.236408 32 1 0 4.065659 12.236303 4.884260 33 1 0 0.076031 12.806629 3.845991 34 1 0 1.023090 7.875885 5.318507 35 1 0 -2.099672 8.957358 4.151957 36 1 0 -2.712872 7.262622 9.018680 37 1 0 -1.176871 6.588153 10.491712 38 1 0 0.400854 5.480697 12.013214 39 1 0 3.152248 4.908471 8.751817 40 1 0 1.554283 6.010660 7.220142 41 1 0 1.994648 8.573219 2.384630 42 1 0 0.525771 10.954927 -0.868333 43 1 0 -1.413903 11.680532 0.572686 44 1 0 -0.909021 10.855426 5.176021 45 1 0 0.183140 9.947460 6.234659 46 1 0 -0.412234 6.443207 3.702364 47 1 0 -2.183681 6.497924 3.645913 48 1 0 -1.232000 7.385330 2.445368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812534 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667501 4.235321 4.793259 0.000000 5 N 5.391105 3.503065 5.531115 3.007824 0.000000 6 N 6.200229 4.775023 5.633593 3.101025 1.358743 7 N 7.520338 4.625476 5.529872 4.783394 2.198819 8 N 2.566810 5.243831 7.462097 2.828109 4.556210 9 N 9.351189 12.653669 13.340402 9.098172 10.523872 10 C 7.374621 5.243063 5.598619 4.204439 2.082508 11 C 6.329527 3.407679 5.461264 4.115580 1.349482 12 C 3.972575 2.951948 5.859018 2.424748 1.445802 13 C 4.000726 2.869504 4.884076 1.410074 2.497974 14 C 2.847669 3.041955 5.860879 2.443115 3.834167 15 C 3.767914 3.930311 5.580551 2.918598 5.039316 16 C 1.742634 4.195911 7.168957 2.970485 4.317482 17 C 1.712480 6.230262 9.542287 5.022862 5.970524 18 C 2.547480 6.286253 8.831759 4.135877 5.498204 19 C 8.184981 11.528811 12.421416 8.058349 9.506615 20 C 3.980182 7.574525 9.568791 4.824406 6.287596 21 C 4.688517 8.675353 10.947535 6.178721 7.348670 22 C 6.063537 9.903041 11.769955 7.065136 8.291193 23 C 6.766141 10.172788 11.365150 6.849170 8.322380 24 C 6.302849 9.257395 10.044344 5.657690 7.403307 25 C 4.991148 7.933542 9.077062 4.512021 6.335703 26 C 5.213997 2.374769 3.628187 2.353366 2.867999 27 C 6.393244 3.626245 2.350831 2.643755 3.598945 28 C 7.550734 4.080284 1.347748 4.029292 4.539239 29 C 7.774681 3.621964 2.354609 4.942811 4.899114 30 C 6.842983 2.350162 3.612068 4.793343 4.383284 31 C 5.525124 1.360788 4.067702 3.679825 3.373702 32 H 8.292078 6.293120 5.969311 4.879224 3.124102 33 H 6.254597 2.773611 5.712036 4.661747 2.134168 34 H 4.169211 4.771623 5.737884 0.974026 3.432778 35 H 2.829526 2.319076 6.167312 3.359340 4.030415 36 H 2.444221 7.117446 10.618472 6.084384 6.870761 37 H 4.402485 8.691240 11.471767 6.698500 7.610703 38 H 6.755550 10.769583 12.828591 8.100777 9.169029 39 H 7.133152 9.698638 9.891020 5.820565 7.707120 40 H 4.943010 7.309054 8.047134 3.613062 5.763385 41 H 6.557758 4.515181 2.590804 2.249106 3.844439 42 H 8.805661 4.510377 2.596985 5.986501 5.856565 43 H 7.269888 2.562607 4.511652 5.762013 5.059179 44 H 3.720717 2.354482 6.370838 3.362179 2.057271 45 H 3.610652 3.924193 6.696832 2.601823 2.065474 46 H 4.260960 4.763436 5.512270 2.580577 5.224092 47 H 3.560992 4.511516 6.535868 3.916497 5.947019 48 H 4.658543 3.647255 4.817540 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862649 6.724735 0.000000 9 N 9.888006 12.125628 7.632668 0.000000 10 C 1.326734 1.359329 6.169912 10.962400 0.000000 11 C 2.214936 1.322987 5.803579 11.829129 2.083586 12 C 2.448770 3.601918 3.330250 10.002422 3.475295 13 C 3.204417 4.409239 2.984909 10.042158 4.215350 14 C 4.648531 5.826735 2.474497 10.051659 5.714831 15 C 5.694151 6.874424 3.148757 10.341549 6.713657 16 C 4.973405 6.488399 1.307173 8.894328 6.195685 17 C 6.467088 8.141613 2.311201 7.761579 7.735617 18 C 5.752768 7.664199 1.378963 6.862531 7.069664 19 C 8.949663 11.195112 6.480855 1.169218 10.077596 20 C 6.247251 8.349377 2.458051 5.398907 7.556245 21 C 7.297657 9.366319 3.740250 4.834654 8.572790 22 C 8.050395 10.200573 4.881439 3.514127 9.282647 23 C 7.891253 10.129532 5.089139 2.593051 9.087926 24 C 6.929894 9.197572 4.239406 3.515103 8.134375 25 C 6.046754 8.269113 2.855910 4.836668 7.321580 26 C 3.633935 4.128103 4.444445 11.403092 4.241443 27 C 3.944149 4.393838 5.222555 11.632760 4.354682 28 C 4.908654 4.784636 6.570936 12.964352 4.998325 29 C 5.539902 4.950397 7.233167 14.021227 5.507394 30 C 5.318505 4.702972 6.698449 13.840604 5.409817 31 C 4.422995 4.283363 5.365816 12.594678 4.801925 32 H 2.100421 2.148954 6.894108 10.987870 1.081461 33 H 3.241646 2.153940 6.143612 12.582979 3.145873 34 H 3.457779 5.378926 2.000673 8.222907 4.696405 35 H 5.080272 5.893552 3.324581 10.951768 6.021812 36 H 7.355861 9.004847 3.354756 7.717041 8.605903 37 H 7.713543 9.651759 4.089362 5.638141 8.974210 38 H 8.943065 11.050430 5.844039 3.495024 10.149210 39 H 7.089223 9.363121 4.875237 3.497225 8.221725 40 H 5.458907 7.663123 2.496096 5.651274 6.721173 41 H 3.854003 4.732997 4.983021 10.861471 4.377270 42 H 6.448504 5.622497 8.307769 15.036212 6.265119 43 H 6.099089 5.219852 7.451016 14.729648 6.106328 44 H 3.298063 3.922229 3.824175 10.735809 4.121114 45 H 2.630117 4.224709 2.735017 9.027341 3.834445 46 H 5.626018 7.052899 2.956515 9.606069 6.692962 47 H 6.660809 7.842212 3.453384 10.519926 7.715256 48 H 5.891700 6.772237 4.156462 11.299708 6.749568 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429829 1.551583 0.000000 14 C 4.708459 2.535941 1.563801 0.000000 15 C 5.858895 3.902177 2.550856 1.528009 0.000000 16 C 5.395304 2.910387 2.514891 1.500274 2.483939 17 C 7.098264 4.665254 4.789992 3.907889 4.700729 18 C 6.752679 4.300409 4.266449 3.664362 4.344102 19 C 10.825847 8.916091 8.950529 8.913863 9.235418 20 C 7.605851 5.292481 5.289367 4.924617 5.460783 21 C 8.636803 6.387372 6.564576 6.147535 6.741820 22 C 9.598194 7.465693 7.632235 7.344287 7.854448 23 C 9.655092 7.626725 7.652581 7.541518 7.913183 24 C 8.746735 6.738977 6.594010 6.587615 6.859233 25 C 7.684809 5.524982 5.328464 5.224144 5.555870 26 C 3.250402 2.522428 1.519427 2.531617 3.013638 27 C 3.895555 3.607931 2.533545 3.604940 3.644308 28 C 4.458063 4.743731 3.805638 4.753711 4.657994 29 C 4.512498 5.090795 4.347780 5.118877 5.137952 30 C 3.955898 4.385550 3.843104 4.429614 4.712993 31 C 3.282024 3.093901 2.554070 3.137295 3.689570 32 H 3.127599 4.464404 5.112794 6.634673 7.549711 33 H 1.081845 2.835852 3.693509 4.727947 5.891477 34 H 4.678854 2.639622 1.925446 2.493361 3.038007 35 H 4.661544 2.758409 2.164189 1.094523 2.151575 36 H 7.967148 5.605676 5.842036 4.944151 5.711155 37 H 8.836603 6.577390 6.873705 6.320330 7.015005 38 H 10.449420 8.352295 8.607498 8.279331 8.827936 39 H 9.029902 7.175078 6.921659 7.060605 7.207624 40 H 7.098854 4.990109 4.577562 4.591199 4.798260 41 H 4.383800 3.860816 2.731998 3.841454 3.759696 42 H 5.329162 6.138614 5.431251 6.169263 6.104888 43 H 4.452592 5.054859 4.690676 5.112218 5.449764 44 H 2.656464 1.091955 2.190954 2.684752 4.146541 45 H 3.294119 1.092576 2.170771 2.846441 4.223287 46 H 6.173291 4.192968 2.779964 2.165080 1.092524 47 H 6.760794 4.700066 3.506638 2.170061 1.092281 48 H 5.799967 4.238796 2.808129 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734396 6.606184 5.693314 0.000000 20 C 3.590431 2.532556 1.463671 4.229690 0.000000 21 C 4.723000 3.010459 2.498970 3.714309 1.404245 22 C 5.977596 4.391668 3.769325 2.450790 2.425928 23 C 6.326620 5.207354 4.269483 1.423833 2.805857 24 C 5.537501 4.951770 3.761052 2.450874 2.426118 25 C 4.153753 3.776047 2.485133 3.715617 1.403577 26 C 3.852261 6.211960 5.754119 10.337645 6.778674 27 C 4.872099 7.234413 6.583384 10.630253 7.426643 28 C 6.122745 8.518883 7.933444 11.979822 8.807809 29 C 6.565248 8.951558 8.558272 12.997379 9.579113 30 C 5.852581 8.154454 7.944980 12.768293 9.093751 31 C 4.508961 6.789749 6.584483 11.503687 7.752557 32 H 7.061930 8.517001 7.751068 10.185415 8.072735 33 H 5.515818 7.240233 7.079794 11.542831 8.082534 34 H 2.491923 4.253097 3.245578 7.158127 3.854797 35 H 2.115619 4.249225 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218927 6.601843 2.938120 37 H 4.833430 2.704929 2.726049 4.580088 2.163561 38 H 6.867425 5.048699 4.643534 2.673252 3.409375 39 H 6.178453 5.896323 4.631487 2.673850 3.409577 40 H 3.770933 4.055955 2.686863 4.590594 2.152149 41 H 4.902845 7.163173 6.332198 9.902369 6.993508 42 H 7.629353 10.017661 9.636414 14.026528 10.653505 43 H 6.493647 8.696813 8.632100 13.639706 9.852284 44 H 3.085709 4.702762 4.656273 9.625801 5.809335 45 H 2.637756 3.936128 3.486974 7.938641 4.365459 46 H 2.766987 4.826321 4.181339 8.537352 5.060637 47 H 2.708765 4.544405 4.408679 9.406196 5.572388 48 H 3.437422 5.731243 5.398542 10.210176 6.506902 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413052 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414734 2.789110 2.413364 1.384874 0.000000 26 C 8.073896 9.123156 9.075175 7.947785 6.724416 27 C 8.782035 9.704703 9.461762 8.220593 7.116966 28 C 10.163083 11.090762 10.831128 9.572607 8.489491 29 C 10.892977 11.918270 11.787622 10.588464 9.427099 30 C 10.339134 11.458750 11.488428 10.386111 9.141858 31 C 8.975994 10.114902 10.198919 9.144964 7.872230 32 H 9.053486 9.629337 9.314300 8.360978 7.699259 33 H 9.091708 10.148140 10.313970 9.439547 8.297516 34 H 5.215750 6.099676 5.915436 4.758463 3.565463 35 H 6.809506 8.078187 8.404428 7.536297 6.159228 36 H 2.898401 4.226885 5.275146 5.302648 4.311412 37 H 1.085464 2.131412 3.391198 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873473 3.410107 2.158060 1.084819 2.147548 40 H 3.396823 3.873621 3.397039 2.142401 1.084535 41 H 8.370171 9.180100 8.803835 7.506884 6.502175 42 H 11.972714 12.989661 12.834082 11.616231 10.474406 43 H 11.046480 12.216926 12.332397 11.280313 10.005731 44 H 6.799342 7.974239 8.296340 7.510610 6.251602 45 H 5.389560 6.443377 6.650214 5.852946 4.671508 46 H 6.403713 7.387311 7.278060 6.132544 4.910869 47 H 6.747061 7.898782 8.071289 7.124298 5.824695 48 H 7.806990 8.905290 8.910982 7.801757 6.526048 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128278 5.026606 5.588467 6.201381 6.276361 33 H 3.343530 4.180271 4.582376 4.319517 3.499424 34 H 3.189779 3.605084 4.991108 5.874726 5.631733 35 H 2.729709 3.991278 4.939998 5.002706 4.066433 36 H 7.256271 8.304996 9.582298 9.978374 9.131669 37 H 8.384876 9.229337 10.591937 11.206418 10.530456 38 H 10.111584 10.739061 12.125696 12.921195 12.414039 39 H 8.165561 8.256149 9.561208 10.672315 10.610061 40 H 5.882615 6.156864 7.513044 8.506330 8.316569 41 H 2.149082 1.082548 2.147919 3.406736 3.871988 42 H 3.911992 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884758 4.166900 5.139755 5.204258 4.243261 45 H 3.452382 4.429402 5.663514 6.124899 5.460412 46 H 3.367297 3.678296 4.788376 5.529355 5.330208 47 H 4.012334 4.694842 5.621108 5.981803 5.465585 48 H 2.673332 3.130678 3.898237 4.278007 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765071 0.000000 33 H 2.923768 4.161780 0.000000 34 H 4.428956 5.334702 5.232347 0.000000 35 H 2.809100 7.021329 4.432176 3.504577 0.000000 36 H 7.770864 9.369067 8.079029 5.293844 5.189715 37 H 9.150105 9.530437 9.187209 5.767160 6.830607 38 H 11.056240 10.482891 10.976262 7.137451 8.952048 39 H 9.440814 8.336033 9.793424 5.012632 8.070617 40 H 7.102113 7.107882 7.730157 2.716146 5.607867 41 H 3.368908 4.894428 4.872210 3.168254 4.475987 42 H 3.388129 6.874959 5.084871 6.928550 6.007207 43 H 2.136695 6.994581 3.768624 6.552640 4.549410 44 H 2.963525 5.171015 2.558613 3.554014 2.463538 45 H 4.145790 4.704927 3.727205 2.415838 3.244870 46 H 4.338615 7.416763 6.383743 2.593191 3.061133 47 H 4.487505 8.574191 6.704185 3.870365 2.512360 48 H 3.169658 7.585863 5.750058 3.685241 2.477210 36 37 38 39 40 36 H 0.000000 37 H 2.232494 0.000000 38 H 4.673091 2.455737 0.000000 39 H 6.325573 4.958814 4.305150 0.000000 40 H 4.796953 4.300683 4.958306 2.472720 0.000000 41 H 8.239480 8.928818 10.237846 7.437169 5.490246 42 H 11.039699 12.288951 13.997037 11.662131 9.535567 43 H 9.619775 11.152380 13.138378 11.558925 9.227473 44 H 5.561308 6.821871 8.794924 8.040305 5.806725 45 H 4.831771 5.590802 7.306919 6.367346 4.283644 46 H 5.850436 6.833808 8.405817 6.368510 4.053276 47 H 5.452654 6.920027 8.816252 7.554386 5.194700 48 H 6.739175 8.085925 9.891284 8.070177 5.696626 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629431 6.213111 4.703871 0.000000 45 H 4.471334 7.182262 6.132865 1.771421 0.000000 46 H 3.473680 6.490511 6.182863 4.678263 4.364262 47 H 4.832817 6.898146 6.074266 4.791014 4.919629 48 H 3.438899 5.178068 4.689220 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696896 0.0645943 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 3124.7380791398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000002 0.000008 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2776 2661. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000877 0.000000079 0.000001607 2 9 -0.000001193 0.000000569 0.000001446 3 9 -0.000003209 0.000000409 -0.000000911 4 8 -0.000000469 0.000000241 -0.000000741 5 7 -0.000000314 -0.000000539 0.000000574 6 7 0.000000185 0.000000269 -0.000001296 7 7 -0.000000353 -0.000000128 -0.000000753 8 7 0.000000794 -0.000000149 0.000000725 9 7 0.000003071 -0.000000689 -0.000002300 10 6 0.000000288 -0.000000438 -0.000000946 11 6 -0.000000018 0.000000227 -0.000000007 12 6 -0.000000006 0.000000328 0.000000015 13 6 -0.000000813 -0.000000264 0.000000101 14 6 -0.000000209 0.000000472 0.000001104 15 6 -0.000001211 0.000000236 0.000000710 16 6 -0.000000554 0.000000349 0.000000776 17 6 0.000001317 0.000000075 0.000001283 18 6 0.000001155 -0.000000098 0.000000319 19 6 0.000002929 -0.000001272 -0.000001611 20 6 0.000001605 -0.000000329 0.000000057 21 6 0.000002427 -0.000000341 0.000000196 22 6 0.000002779 -0.000000541 -0.000000609 23 6 0.000002355 -0.000000426 -0.000001172 24 6 0.000001549 -0.000000458 -0.000001248 25 6 0.000001278 -0.000000547 -0.000000830 26 6 -0.000001169 0.000000167 0.000000011 27 6 -0.000001880 0.000000242 -0.000000314 28 6 -0.000002240 0.000000223 -0.000000673 29 6 -0.000002629 0.000000518 0.000000174 30 6 -0.000002171 0.000000555 0.000000728 31 6 -0.000001594 0.000000386 0.000000883 32 1 0.000000101 -0.000000241 -0.000001739 33 1 -0.000000535 0.000000099 0.000000429 34 1 -0.000000264 -0.000000249 -0.000000379 35 1 -0.000000704 0.000000427 0.000001331 36 1 0.000001806 -0.000000067 0.000001569 37 1 0.000002506 -0.000000190 0.000000632 38 1 0.000003292 -0.000000617 -0.000000313 39 1 0.000001471 -0.000000627 -0.000001856 40 1 0.000000662 -0.000000268 -0.000000938 41 1 -0.000001717 0.000000124 -0.000000856 42 1 -0.000003221 0.000000532 0.000000116 43 1 -0.000002393 0.000000647 0.000001246 44 1 0.000000029 0.000000239 0.000000909 45 1 0.000000557 -0.000000167 0.000000289 46 1 -0.000001152 0.000000280 0.000000256 47 1 -0.000001231 0.000000446 0.000001230 48 1 -0.000001785 0.000000505 0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000094 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 32 DE= -6.68D-11 DEPred=-3.48D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 6.37D-05 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00222 0.00352 0.00449 0.00678 Eigenvalues --- 0.00877 0.01010 0.01108 0.01288 0.01634 Eigenvalues --- 0.01706 0.01818 0.01917 0.02047 0.02051 Eigenvalues --- 0.02120 0.02128 0.02138 0.02172 0.02175 Eigenvalues --- 0.02179 0.02207 0.02210 0.02216 0.02231 Eigenvalues --- 0.02243 0.02245 0.02255 0.02263 0.02389 Eigenvalues --- 0.02457 0.02586 0.03413 0.04323 0.04642 Eigenvalues --- 0.04850 0.05208 0.05351 0.05469 0.05610 Eigenvalues --- 0.05632 0.05919 0.06621 0.06860 0.07158 Eigenvalues --- 0.07467 0.08193 0.08493 0.09695 0.12552 Eigenvalues --- 0.15201 0.15682 0.15877 0.15918 0.15987 Eigenvalues --- 0.15997 0.16001 0.16001 0.16008 0.16014 Eigenvalues --- 0.16025 0.16061 0.16108 0.16420 0.17223 Eigenvalues --- 0.19313 0.19811 0.19955 0.21993 0.22264 Eigenvalues --- 0.22721 0.22927 0.23432 0.23649 0.24025 Eigenvalues --- 0.24121 0.24612 0.24675 0.24968 0.24996 Eigenvalues --- 0.25032 0.25174 0.25770 0.25880 0.27035 Eigenvalues --- 0.29449 0.29887 0.30678 0.31549 0.31745 Eigenvalues --- 0.33111 0.33922 0.34426 0.34464 0.34536 Eigenvalues --- 0.34611 0.34779 0.34917 0.35272 0.35395 Eigenvalues --- 0.35441 0.35456 0.35492 0.35530 0.35650 Eigenvalues --- 0.35873 0.35949 0.36212 0.36757 0.38695 Eigenvalues --- 0.40001 0.41469 0.41632 0.42295 0.42925 Eigenvalues --- 0.43560 0.44448 0.45254 0.45634 0.45864 Eigenvalues --- 0.46429 0.46678 0.46949 0.47178 0.47710 Eigenvalues --- 0.48009 0.48911 0.49763 0.50829 0.51977 Eigenvalues --- 0.52545 0.53338 0.54161 0.55473 0.58043 Eigenvalues --- 0.63498 0.66582 1.22595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.00776584D-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= 1.68412154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95516 -0.00000 0.00000 -0.00000 -0.00000 2.95516 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92630 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22768 0.00000 0.00000 0.00000 0.00000 1.22768 D6 -0.86967 0.00000 0.00000 0.00000 0.00000 -0.86967 D7 -2.96465 -0.00000 0.00000 0.00000 0.00000 -2.96465 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04146 -0.00000 0.00000 -0.00000 -0.00000 3.04145 D10 -0.01265 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13665 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03445 0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12474 -0.00000 0.00000 0.00000 0.00000 0.12474 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80026 0.00000 0.00000 -0.00000 -0.00000 2.80026 D16 0.76184 0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66266 -0.00000 0.00000 -0.00001 -0.00001 1.66266 D18 -0.47382 -0.00000 0.00000 -0.00001 -0.00001 -0.47383 D19 -2.51224 -0.00000 0.00000 -0.00001 -0.00001 -2.51225 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12656 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00001 -0.00001 1.22392 D31 -2.94722 -0.00000 0.00000 -0.00001 -0.00001 -2.94723 D32 -0.82820 0.00000 0.00000 -0.00001 -0.00001 -0.82821 D33 -2.95485 -0.00000 0.00000 -0.00001 -0.00001 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00001 -0.00001 -0.84283 D35 1.27621 0.00000 0.00000 -0.00001 -0.00001 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00001 -0.00001 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00001 -0.00001 1.23784 D38 -2.92631 0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99412 0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 0.00001 0.00001 2.27987 D64 -0.86683 0.00000 0.00000 0.00001 0.00001 -0.86682 D65 -1.85402 -0.00000 0.00000 0.00001 0.00001 -1.85402 D66 1.28247 -0.00000 0.00000 0.00001 0.00001 1.28248 D67 0.22773 -0.00000 0.00000 0.00001 0.00001 0.22774 D68 -2.91896 -0.00000 0.00000 0.00001 0.00001 -2.91895 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.11588 -0.00000 0.00000 -0.00001 -0.00001 3.11588 D72 -0.01791 -0.00000 0.00000 -0.00000 -0.00000 -0.01791 D73 3.00590 -0.00000 0.00000 -0.00004 -0.00004 3.00586 D74 -0.13600 -0.00000 0.00000 -0.00004 -0.00004 -0.13604 D75 -0.14389 -0.00000 0.00000 -0.00004 -0.00004 -0.14393 D76 2.99740 -0.00000 0.00000 -0.00004 -0.00004 2.99736 D77 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D78 -0.01591 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12598 -0.00000 0.00000 -0.00000 -0.00000 3.12598 D81 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12761 0.00000 0.00000 0.00000 0.00000 -3.12761 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.095776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889997 8.119640 6.736496 2 9 0 -1.797670 10.945885 2.997552 3 9 0 2.390494 9.338939 -0.058572 4 8 0 1.183780 8.321240 4.467293 5 7 0 1.089609 11.288335 4.951494 6 7 0 2.380319 11.056134 5.306929 7 7 0 2.207968 12.979236 4.100062 8 7 0 -0.464181 7.306562 6.529532 9 7 0 3.547521 3.961828 12.095196 10 6 0 2.998424 12.101576 4.772868 11 6 0 1.013095 12.426438 4.230405 12 6 0 0.044746 10.325489 5.218951 13 6 0 0.056097 9.132833 4.226554 14 6 0 -1.258614 8.306159 4.409905 15 6 0 -1.273487 7.082560 3.494811 16 6 0 -1.413328 7.884819 5.841463 17 6 0 -2.156267 7.391103 8.101583 18 6 0 -0.861799 7.022197 7.818941 19 6 0 2.795918 4.484123 11.367617 20 6 0 0.073523 6.373564 8.739148 21 6 0 -0.236138 6.214672 10.099577 22 6 0 0.649529 5.595992 10.963721 23 6 0 1.879987 5.119904 10.482093 24 6 0 2.202369 5.275895 9.125391 25 6 0 1.306862 5.895455 8.269769 26 6 0 0.171274 9.633477 2.796607 27 6 0 1.243881 9.246860 1.991601 28 6 0 1.344314 9.730041 0.695730 29 6 0 0.411932 10.598498 0.148761 30 6 0 -0.658593 10.996628 0.942511 31 6 0 -0.756393 10.512127 2.236408 32 1 0 4.065659 12.236293 4.884294 33 1 0 0.076043 12.806621 3.845980 34 1 0 1.023086 7.875887 5.318508 35 1 0 -2.099675 8.957355 4.151953 36 1 0 -2.712879 7.262592 9.018670 37 1 0 -1.176838 6.588221 10.491720 38 1 0 0.400888 5.480767 12.013225 39 1 0 3.152223 4.908415 8.751802 40 1 0 1.554255 6.010599 7.220124 41 1 0 1.994652 8.573230 2.384636 42 1 0 0.525772 10.954933 -0.868330 43 1 0 -1.413909 11.680529 0.572684 44 1 0 -0.909028 10.855430 5.176014 45 1 0 0.183122 9.947460 6.234661 46 1 0 -0.412229 6.443210 3.702356 47 1 0 -2.183677 6.497922 3.645903 48 1 0 -1.231997 7.385335 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812540 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667502 4.235321 4.793258 0.000000 5 N 5.391115 3.503075 5.531112 3.007819 0.000000 6 N 6.200233 4.775036 5.633601 3.101022 1.358744 7 N 7.520352 4.625492 5.529856 4.783383 2.198820 8 N 2.566810 5.243830 7.462093 2.828104 4.556203 9 N 9.351187 12.653665 13.340393 9.098167 10.523855 10 C 7.374628 5.243079 5.598620 4.204432 2.082508 11 C 6.329544 3.407692 5.461245 4.115569 1.349482 12 C 3.972584 2.951948 5.859015 2.424748 1.445802 13 C 4.000730 2.869504 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860879 2.443114 3.834168 15 C 3.767911 3.930307 5.580550 2.918598 5.039315 16 C 1.742634 4.195911 7.168956 2.970484 4.317483 17 C 1.712480 6.230265 9.542286 5.022861 5.970526 18 C 2.547480 6.286253 8.831756 4.135873 5.498198 19 C 8.184980 11.528808 12.421409 8.058345 9.506600 20 C 3.980182 7.574523 9.568786 4.824401 6.287585 21 C 4.688517 8.675340 10.947522 6.178707 7.348634 22 C 6.063536 9.903029 11.769942 7.065123 8.291158 23 C 6.766140 10.172785 11.365143 6.849165 8.322365 24 C 6.302848 9.257403 10.044346 5.657695 7.403316 25 C 4.991147 7.933551 9.077065 4.512029 6.335717 26 C 5.214000 2.374770 3.628187 2.353365 2.868001 27 C 6.393246 3.626245 2.350831 2.643754 3.598943 28 C 7.550737 4.080285 1.347748 4.029291 4.539239 29 C 7.774684 3.621964 2.354609 4.942811 4.899119 30 C 6.842987 2.350162 3.612067 4.793342 4.383292 31 C 5.525129 1.360788 4.067702 3.679825 3.373710 32 H 8.292083 6.293137 5.969318 4.879217 3.124103 33 H 6.254620 2.773620 5.712007 4.661734 2.134167 34 H 4.169211 4.771623 5.737884 0.974027 3.432772 35 H 2.829529 2.319074 6.167313 3.359340 4.030418 36 H 2.444222 7.117452 10.618472 6.084383 6.870767 37 H 4.402484 8.691216 11.471747 6.698477 7.610648 38 H 6.755549 10.769565 12.828574 8.100759 9.168982 39 H 7.133151 9.698653 9.891029 5.820580 7.707146 40 H 4.943007 7.309074 8.047145 3.613085 5.763426 41 H 6.557760 4.515181 2.590804 2.249105 3.844432 42 H 8.805664 4.510377 2.596985 5.986500 5.856570 43 H 7.269893 2.562608 4.511652 5.762013 5.059189 44 H 3.720738 2.354477 6.370830 3.362180 2.057271 45 H 3.610654 3.924189 6.696833 2.601827 2.065474 46 H 4.260956 4.763431 5.512267 2.580576 5.224089 47 H 3.560986 4.511512 6.535867 3.916496 5.947019 48 H 4.658540 3.647248 4.817540 3.286351 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862636 6.724726 0.000000 9 N 9.887978 12.125602 7.632667 0.000000 10 C 1.326734 1.359329 6.169899 10.962367 0.000000 11 C 2.214935 1.322987 5.803573 11.829111 2.083586 12 C 2.448772 3.601918 3.330248 10.002418 3.475296 13 C 3.204419 4.409236 2.984906 10.042154 4.215350 14 C 4.648532 5.826735 2.474497 10.051658 5.714831 15 C 5.694152 6.874420 3.148759 10.341553 6.713655 16 C 4.973402 6.488401 1.307173 8.894328 6.195683 17 C 6.467082 8.141618 2.311201 7.761577 7.735614 18 C 5.752754 7.664192 1.378963 6.862530 7.069651 19 C 8.949636 11.195088 6.480854 1.169218 10.077565 20 C 6.247231 8.349363 2.458051 5.398907 7.556224 21 C 7.297608 9.366278 3.740247 4.834654 8.572739 22 C 8.050346 10.200531 4.881437 3.514127 9.282595 23 C 7.891227 10.129510 5.089138 2.593051 9.087897 24 C 6.929897 9.197577 4.239408 3.515103 8.134376 25 C 6.046763 8.269124 2.855913 4.836668 7.321587 26 C 3.633944 4.128102 4.444442 11.403087 4.241449 27 C 3.944156 4.393826 5.222552 11.632753 4.354683 28 C 4.908665 4.784626 6.570932 12.964344 4.998331 29 C 5.539917 4.950398 7.233164 14.021220 5.507408 30 C 5.318522 4.702982 6.698446 13.840599 5.409835 31 C 4.423009 4.283372 5.365813 12.594673 4.801940 32 H 2.100421 2.148954 6.894093 10.987827 1.081461 33 H 3.241646 2.153940 6.143610 12.582968 3.145873 34 H 3.457772 5.378915 2.000668 8.222903 4.696395 35 H 5.080275 5.893557 3.324581 10.951768 6.021816 36 H 7.355858 9.004857 3.354755 7.717037 8.605903 37 H 7.713474 9.651698 4.089356 5.638142 8.974139 38 H 8.943001 11.050372 5.844037 3.495025 10.149141 39 H 7.089247 9.363143 4.875240 3.497223 8.221747 40 H 5.458949 7.663161 2.496101 5.651274 6.721211 41 H 3.854004 4.732978 4.983018 10.861464 4.377263 42 H 6.448520 5.622500 8.307766 15.036205 6.265134 43 H 6.099108 5.219869 7.451014 14.729644 6.106349 44 H 3.298064 3.922230 3.824182 10.735812 4.121114 45 H 2.630118 4.224711 2.735013 9.027339 3.834446 46 H 5.626016 7.052889 2.956518 9.606073 6.692955 47 H 6.660809 7.842209 3.453387 10.519931 7.715255 48 H 5.891703 6.772232 4.156464 11.299711 6.749568 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708459 2.535941 1.563801 0.000000 15 C 5.858890 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910390 2.514892 1.500274 2.483938 17 C 7.098273 4.665259 4.789992 3.907889 4.700728 18 C 6.752677 4.300408 4.266446 3.664362 4.344103 19 C 10.825831 8.916087 8.950525 8.913862 9.235421 20 C 7.605842 5.292478 5.289364 4.924617 5.460786 21 C 8.636771 6.387349 6.564562 6.147532 6.741829 22 C 9.598162 7.465674 7.632222 7.344284 7.854456 23 C 9.655078 7.626722 7.652577 7.541518 7.913186 24 C 8.746744 6.738992 6.594017 6.587618 6.859231 25 C 7.684823 5.525001 5.328473 5.224147 5.555866 26 C 3.250396 2.522427 1.519427 2.531616 3.013636 27 C 3.895540 3.607929 2.533544 3.604940 3.644307 28 C 4.458049 4.743729 3.805638 4.753711 4.657992 29 C 4.512492 5.090794 4.347780 5.118876 5.137948 30 C 3.955901 4.385550 3.843104 4.429612 4.712988 31 C 3.282028 3.093901 2.554070 3.137293 3.689565 32 H 3.127599 4.464405 5.112795 6.634673 7.549710 33 H 1.081845 2.835850 3.693501 4.727947 5.891471 34 H 4.678844 2.639623 1.925446 2.493360 3.038007 35 H 4.661549 2.758409 2.164189 1.094523 2.151575 36 H 7.967162 5.605684 5.842038 4.944151 5.711154 37 H 8.836552 6.577350 6.873681 6.320323 7.015016 38 H 10.449375 8.352265 8.607480 8.279328 8.827947 39 H 9.029926 7.175106 6.921674 7.060610 7.207619 40 H 7.098892 4.990149 4.577585 4.591204 4.798248 41 H 4.383781 3.860814 2.731998 3.841455 3.759696 42 H 5.329157 6.138613 5.431250 6.169262 6.104883 43 H 4.452601 5.054859 4.690676 5.112216 5.449758 44 H 2.656464 1.091955 2.190954 2.684757 4.146544 45 H 3.294121 1.092576 2.170771 2.846438 4.223286 46 H 6.173282 4.192968 2.779962 2.165080 1.092524 47 H 6.760792 4.700066 3.506637 2.170061 1.092281 48 H 5.799961 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606183 5.693313 0.000000 20 C 3.590432 2.532556 1.463671 4.229689 0.000000 21 C 4.722998 3.010460 2.498970 3.714308 1.404245 22 C 5.977594 4.391668 3.769325 2.450790 2.425928 23 C 6.326620 5.207352 4.269483 1.423833 2.805856 24 C 5.537503 4.951767 3.761052 2.450874 2.426118 25 C 4.153755 3.776045 2.485132 3.715617 1.403577 26 C 3.852261 6.211960 5.754117 10.337641 6.778670 27 C 4.872099 7.234412 6.583381 10.630247 7.426638 28 C 6.122745 8.518883 7.933441 11.979816 8.807804 29 C 6.565248 8.951559 8.558270 12.997373 9.579109 30 C 5.852581 8.154455 7.944978 12.768289 9.093748 31 C 4.508961 6.789751 6.584482 11.503683 7.752554 32 H 7.061927 8.516994 7.751052 10.185375 8.072710 33 H 5.515824 7.240249 7.079798 11.542822 8.082532 34 H 2.491922 4.253094 3.245573 7.158123 3.854792 35 H 2.115620 4.249226 4.327121 9.800124 5.695711 36 H 3.488645 1.080454 2.218926 6.601839 2.938118 37 H 4.833424 2.704932 2.726048 4.580089 2.163560 38 H 6.867423 5.048700 4.643534 2.673253 3.409375 39 H 6.178456 5.896320 4.631488 2.673849 3.409577 40 H 3.770936 4.055951 2.686862 4.590594 2.152149 41 H 4.902845 7.163172 6.332194 9.902362 6.993503 42 H 7.629352 10.017662 9.636412 14.026522 10.653501 43 H 6.493646 8.696815 8.632098 13.639702 9.852282 44 H 3.085720 4.702778 4.656283 9.625805 5.809342 45 H 2.637754 3.936127 3.486971 7.938639 4.365455 46 H 2.766986 4.826320 4.181341 8.537356 5.060640 47 H 2.708764 4.544404 4.408681 9.406201 5.572393 48 H 3.437421 5.731243 5.398543 10.210179 6.506904 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073883 9.123144 9.075171 7.947790 6.724423 27 C 8.782021 9.704690 9.461756 8.220597 7.116971 28 C 10.163070 11.090749 10.831122 9.572610 8.489495 29 C 10.892964 11.918258 11.787617 10.588468 9.427104 30 C 10.339121 11.458738 11.488423 10.386116 9.141864 31 C 8.975980 10.114889 10.198916 9.144970 7.872238 32 H 9.053428 9.629277 9.314264 8.360975 7.699262 33 H 9.091685 10.148118 10.313963 9.439559 8.297533 34 H 5.215736 6.099663 5.915431 4.758469 3.565471 35 H 6.809502 8.078184 8.404427 7.536300 6.159232 36 H 2.898403 4.226885 5.275142 5.302642 4.311407 37 H 1.085464 2.131413 3.391198 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873473 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370157 9.180087 8.803829 7.506886 6.502179 42 H 11.972701 12.989648 12.834077 11.616234 10.474410 43 H 11.046467 12.216915 12.332393 11.280319 10.005738 44 H 6.799330 7.974229 8.296344 7.510631 6.251627 45 H 5.389533 6.443354 6.650212 5.852965 4.671531 46 H 6.403724 7.387322 7.278064 6.132541 4.910863 47 H 6.747077 7.898797 8.071294 7.124292 5.824686 48 H 7.806997 8.905297 8.910985 7.801755 6.526045 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128287 5.026611 5.588479 6.201400 6.276383 33 H 3.343515 4.180247 4.582350 4.319497 3.499414 34 H 3.189779 3.605083 4.991107 5.874726 5.631732 35 H 2.729709 3.991279 4.939999 5.002706 4.066432 36 H 7.256273 8.304996 9.582299 9.978376 9.131673 37 H 8.384853 9.229316 10.591916 11.206397 10.530433 38 H 10.111566 10.739043 12.125679 12.921177 12.414021 39 H 8.165575 8.256160 9.561219 10.672326 10.610074 40 H 5.882634 6.156879 7.513058 8.506344 8.316585 41 H 2.149082 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884753 4.166894 5.139747 5.204250 4.243254 45 H 3.452382 4.429403 5.663515 6.124899 5.460411 46 H 3.367293 3.678293 4.788372 5.529349 5.330202 47 H 4.012332 4.694841 5.621107 5.981799 5.465580 48 H 2.673328 3.130678 3.898235 4.278002 3.953326 31 32 33 34 35 31 C 0.000000 32 H 5.765089 0.000000 33 H 2.923761 4.161780 0.000000 34 H 4.428955 5.334692 5.232339 0.000000 35 H 2.809099 7.021333 4.432180 3.504577 0.000000 36 H 7.770868 9.369064 8.079052 5.293842 5.189718 37 H 9.150082 9.530359 9.187169 5.767138 6.830598 38 H 11.056222 10.482812 10.976227 7.137434 8.952043 39 H 9.440827 8.336053 9.793448 5.012646 8.070623 40 H 7.102131 7.107920 7.730193 2.716171 5.607873 41 H 3.368908 4.894425 4.872185 3.168254 4.475989 42 H 3.388129 6.874981 5.084852 6.928550 6.007207 43 H 2.136695 6.994607 3.768621 6.552640 4.549409 44 H 2.963518 5.171015 2.558614 3.554018 2.463541 45 H 4.145789 4.704928 3.727206 2.415842 3.244864 46 H 4.338610 7.416757 6.383733 2.593191 3.061133 47 H 4.487500 8.574190 6.704182 3.870365 2.512360 48 H 3.169651 7.585865 5.750047 3.685241 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232504 0.000000 38 H 4.673094 2.455739 0.000000 39 H 6.325566 4.958814 4.305150 0.000000 40 H 4.796945 4.300682 4.958306 2.472721 0.000000 41 H 8.239479 8.928798 10.237829 7.437179 5.490261 42 H 11.039701 12.288929 13.997019 11.662141 9.535580 43 H 9.619780 11.152358 13.138361 11.558938 9.227489 44 H 5.561328 6.821842 8.794904 8.040336 5.806766 45 H 4.831774 5.590754 7.306885 6.367381 4.283693 46 H 5.850433 6.833822 8.405831 6.368502 4.053258 47 H 5.452650 6.920050 8.816273 7.554374 5.194677 48 H 6.739173 8.085933 9.891294 8.070173 5.696617 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629426 6.213103 4.703865 0.000000 45 H 4.471336 7.182262 6.132864 1.771421 0.000000 46 H 3.473679 6.490505 6.182857 4.678265 4.364262 47 H 4.832818 6.898142 6.074260 4.791018 4.919627 48 H 3.438901 5.178063 4.689212 4.427452 4.788093 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.771906 1.770451 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): 0.2418581 0.0696897 0.0645944 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 3124.7383008410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000037 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2776 2661. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000937 0.000000132 0.000001568 2 9 -0.000001239 0.000000539 0.000001339 3 9 -0.000003064 0.000000337 -0.000001016 4 8 -0.000000553 0.000000298 -0.000000586 5 7 0.000000175 -0.000000411 0.000000319 6 7 0.000000008 -0.000000043 -0.000000862 7 7 -0.000000696 -0.000000322 -0.000000588 8 7 0.000000457 -0.000000040 0.000000465 9 7 0.000003175 -0.000000827 -0.000002180 10 6 0.000000178 -0.000000374 -0.000001158 11 6 -0.000000116 0.000000692 -0.000000255 12 6 0.000000142 0.000000224 0.000000114 13 6 -0.000000756 -0.000000287 0.000000005 14 6 -0.000000354 0.000000354 0.000001163 15 6 -0.000001306 0.000000303 0.000000759 16 6 -0.000000178 0.000000285 0.000000882 17 6 0.000001405 -0.000000055 0.000001404 18 6 0.000001112 -0.000000091 0.000000500 19 6 0.000002905 -0.000001143 -0.000001630 20 6 0.000001584 -0.000000318 -0.000000002 21 6 0.000002299 -0.000000303 -0.000000026 22 6 0.000002568 -0.000000470 -0.000000471 23 6 0.000002484 -0.000000529 -0.000001237 24 6 0.000001636 -0.000000469 -0.000001410 25 6 0.000001144 -0.000000404 -0.000000781 26 6 -0.000001366 0.000000359 0.000000142 27 6 -0.000001781 0.000000172 -0.000000527 28 6 -0.000002381 0.000000309 -0.000000552 29 6 -0.000002760 0.000000507 0.000000182 30 6 -0.000002210 0.000000524 0.000000871 31 6 -0.000001363 0.000000442 0.000000647 32 1 0.000000107 -0.000000300 -0.000001740 33 1 -0.000000455 0.000000090 0.000000480 34 1 -0.000000176 -0.000000228 -0.000000376 35 1 -0.000000680 0.000000372 0.000001384 36 1 0.000001828 -0.000000011 0.000001534 37 1 0.000002551 -0.000000259 0.000000655 38 1 0.000003289 -0.000000625 -0.000000252 39 1 0.000001469 -0.000000624 -0.000001869 40 1 0.000000693 -0.000000281 -0.000000901 41 1 -0.000001715 0.000000137 -0.000000824 42 1 -0.000003197 0.000000561 0.000000133 43 1 -0.000002352 0.000000638 0.000001251 44 1 0.000000112 0.000000138 0.000000977 45 1 0.000000582 -0.000000105 0.000000301 46 1 -0.000001172 0.000000249 0.000000219 47 1 -0.000001190 0.000000417 0.000001193 48 1 -0.000001781 0.000000443 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 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 0.000000384 RMS 0.000000084 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 33 DE= -4.64D-11 DEPred=-2.10D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 9.03D-05 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00220 0.00348 0.00418 0.00666 Eigenvalues --- 0.00864 0.01002 0.01111 0.01288 0.01637 Eigenvalues --- 0.01702 0.01818 0.01916 0.02047 0.02050 Eigenvalues --- 0.02119 0.02124 0.02133 0.02171 0.02175 Eigenvalues --- 0.02179 0.02208 0.02212 0.02216 0.02231 Eigenvalues --- 0.02243 0.02244 0.02256 0.02265 0.02388 Eigenvalues --- 0.02428 0.02577 0.03417 0.04295 0.04618 Eigenvalues --- 0.04843 0.05224 0.05384 0.05498 0.05614 Eigenvalues --- 0.05631 0.05915 0.06507 0.06852 0.07166 Eigenvalues --- 0.07464 0.08194 0.08512 0.09692 0.12544 Eigenvalues --- 0.15144 0.15698 0.15875 0.15926 0.15984 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16023 0.16066 0.16115 0.16391 0.17237 Eigenvalues --- 0.19305 0.19769 0.20017 0.21939 0.22176 Eigenvalues --- 0.22581 0.22912 0.23443 0.23649 0.24010 Eigenvalues --- 0.24147 0.24621 0.24661 0.24977 0.24995 Eigenvalues --- 0.25021 0.25187 0.25721 0.25912 0.27109 Eigenvalues --- 0.29454 0.29894 0.30728 0.31658 0.31727 Eigenvalues --- 0.33167 0.33899 0.34424 0.34464 0.34534 Eigenvalues --- 0.34612 0.34800 0.34926 0.35265 0.35396 Eigenvalues --- 0.35443 0.35456 0.35492 0.35530 0.35658 Eigenvalues --- 0.35893 0.35949 0.36194 0.36763 0.38867 Eigenvalues --- 0.39994 0.41467 0.41663 0.42308 0.43012 Eigenvalues --- 0.43583 0.44465 0.45263 0.45659 0.45903 Eigenvalues --- 0.46442 0.46678 0.46954 0.47171 0.47705 Eigenvalues --- 0.48000 0.48929 0.49795 0.50946 0.52394 Eigenvalues --- 0.52542 0.53303 0.54623 0.55504 0.58398 Eigenvalues --- 0.63441 0.66557 1.22569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.21316669D-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= 1.71793433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95516 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 -0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 0.00000 0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22768 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86967 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96465 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12474 -0.00000 0.00000 0.00000 0.00000 0.12474 D14 -1.34644 -0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80026 -0.00000 0.00000 0.00000 0.00000 2.80026 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66266 -0.00000 0.00000 -0.00000 -0.00000 1.66266 D18 -0.47383 -0.00000 0.00000 -0.00000 -0.00000 -0.47383 D19 -2.51225 -0.00000 0.00000 -0.00000 -0.00000 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 0.00000 0.00000 0.00001 0.00001 1.22392 D31 -2.94723 0.00000 0.00000 0.00001 0.00001 -2.94723 D32 -0.82821 0.00000 0.00000 0.00001 0.00001 -0.82820 D33 -2.95486 -0.00000 0.00000 0.00001 0.00001 -2.95486 D34 -0.84283 -0.00000 0.00000 0.00001 0.00001 -0.84282 D35 1.27620 0.00000 0.00000 0.00001 0.00001 1.27621 D36 -0.87419 -0.00000 0.00000 0.00001 0.00001 -0.87419 D37 1.23784 -0.00000 0.00000 0.00001 0.00001 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27987 -0.00000 0.00000 -0.00001 -0.00001 2.27986 D64 -0.86682 -0.00000 0.00000 -0.00001 -0.00001 -0.86683 D65 -1.85402 0.00000 0.00000 -0.00001 -0.00001 -1.85402 D66 1.28248 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22774 -0.00000 0.00000 -0.00001 -0.00001 0.22773 D68 -2.91895 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.11588 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01791 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00586 -0.00000 0.00000 -0.00001 -0.00001 3.00585 D74 -0.13604 -0.00000 0.00000 -0.00001 -0.00001 -0.13605 D75 -0.14393 -0.00000 0.00000 -0.00001 -0.00001 -0.14394 D76 2.99736 -0.00000 0.00000 -0.00001 -0.00001 2.99735 D77 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12598 -0.00000 0.00000 -0.00000 -0.00000 3.12598 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12761 0.00000 0.00000 0.00000 0.00000 -3.12761 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.312097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119648 6.736498 2 9 0 -1.797667 10.945884 2.997553 3 9 0 2.390501 9.338945 -0.058568 4 8 0 1.183786 8.321242 4.467296 5 7 0 1.089602 11.288342 4.951492 6 7 0 2.380317 11.056148 5.306916 7 7 0 2.207943 12.979249 4.100049 8 7 0 -0.464178 7.306559 6.529533 9 7 0 3.547510 3.961809 12.095197 10 6 0 2.998411 12.101593 4.772848 11 6 0 1.013076 12.426445 4.230403 12 6 0 0.044747 10.325489 5.218953 13 6 0 0.056101 9.132833 4.226556 14 6 0 -1.258608 8.306156 4.409906 15 6 0 -1.273478 7.082556 3.494813 16 6 0 -1.413324 7.884819 5.841464 17 6 0 -2.156262 7.391111 8.101586 18 6 0 -0.861796 7.022198 7.818943 19 6 0 2.795909 4.484107 11.367618 20 6 0 0.073523 6.373562 8.739149 21 6 0 -0.236131 6.214687 10.099582 22 6 0 0.649533 5.596003 10.963726 23 6 0 1.879981 5.119893 10.482094 24 6 0 2.202357 5.275867 9.125388 25 6 0 1.306852 5.895431 8.269767 26 6 0 0.171278 9.633478 2.796609 27 6 0 1.243887 9.246862 1.991603 28 6 0 1.344320 9.730045 0.695732 29 6 0 0.411938 10.598502 0.148764 30 6 0 -0.658589 10.996629 0.942513 31 6 0 -0.756390 10.512127 2.236409 32 1 0 4.065647 12.236317 4.884264 33 1 0 0.076018 12.806621 3.845984 34 1 0 1.023090 7.875886 5.318509 35 1 0 -2.099670 8.957350 4.151952 36 1 0 -2.712874 7.262601 9.018673 37 1 0 -1.176823 6.588254 10.491728 38 1 0 0.400898 5.480792 12.013233 39 1 0 3.152203 4.908371 8.751797 40 1 0 1.554239 6.010562 7.220118 41 1 0 1.994657 8.573233 2.384638 42 1 0 0.525778 10.954937 -0.868327 43 1 0 -1.413905 11.680529 0.572686 44 1 0 -0.909030 10.855424 5.176021 45 1 0 0.183129 9.947460 6.234663 46 1 0 -0.412220 6.443208 3.702361 47 1 0 -2.183668 6.497916 3.645905 48 1 0 -1.231986 7.385330 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691559 5.427972 0.000000 4 O 4.667501 4.235322 4.793259 0.000000 5 N 5.391106 3.503067 5.531111 3.007823 0.000000 6 N 6.200232 4.775025 5.633588 3.101026 1.358744 7 N 7.520340 4.625471 5.529849 4.783388 2.198820 8 N 2.566809 5.243831 7.462096 2.828107 4.556210 9 N 9.351186 12.653670 13.340400 9.098171 10.523874 10 C 7.374623 5.243062 5.598603 4.204435 2.082508 11 C 6.329529 3.407676 5.461248 4.115574 1.349482 12 C 3.972576 2.951948 5.859016 2.424748 1.445802 13 C 4.000726 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041954 5.860880 2.443115 3.834167 15 C 3.767916 3.930311 5.580552 2.918598 5.039315 16 C 1.742634 4.195910 7.168957 2.970485 4.317483 17 C 1.712480 6.230262 9.542287 5.022860 5.970523 18 C 2.547480 6.286252 8.831758 4.135874 5.498201 19 C 8.184979 11.528811 12.421415 8.058349 9.506617 20 C 3.980181 7.574524 9.568789 4.824404 6.287594 21 C 4.688516 8.675335 10.947521 6.178704 7.348631 22 C 6.063535 9.903026 11.769943 7.065122 8.291160 23 C 6.766139 10.172788 11.365148 6.849169 8.322381 24 C 6.302847 9.257410 10.044355 5.657704 7.403343 25 C 4.991146 7.933559 9.077073 4.512038 6.335743 26 C 5.213997 2.374770 3.628187 2.353366 2.867999 27 C 6.393244 3.626245 2.350831 2.643755 3.598942 28 C 7.550736 4.080285 1.347747 4.029292 4.539236 29 C 7.774682 3.621964 2.354609 4.942811 4.899113 30 C 6.842984 2.350162 3.612067 4.793343 4.383284 31 C 5.525125 1.360788 4.067702 3.679825 3.373703 32 H 8.292082 6.293119 5.969294 4.879221 3.124103 33 H 6.254597 2.773603 5.712017 4.661738 2.134167 34 H 4.169210 4.771624 5.737884 0.974027 3.432780 35 H 2.829528 2.319075 6.167312 3.359339 4.030415 36 H 2.444222 7.117448 10.618472 6.084382 6.870763 37 H 4.402483 8.691205 11.471742 6.698470 7.610633 38 H 6.755549 10.769560 12.828572 8.100755 9.168978 39 H 7.133150 9.698665 9.891042 5.820593 7.707184 40 H 4.943006 7.309086 8.047158 3.613102 5.763464 41 H 6.557759 4.515181 2.590804 2.249106 3.844435 42 H 8.805662 4.510377 2.596985 5.986501 5.856564 43 H 7.269889 2.562607 4.511652 5.762014 5.059180 44 H 3.720721 2.354481 6.370835 3.362179 2.057271 45 H 3.610651 3.924192 6.696831 2.601823 2.065475 46 H 4.260961 4.763435 5.512271 2.580576 5.224091 47 H 3.560993 4.511515 6.535869 3.916496 5.947019 48 H 4.658544 3.647253 4.817542 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862651 6.724734 0.000000 9 N 9.888011 12.125636 7.632668 0.000000 10 C 1.326734 1.359330 6.169912 10.962408 0.000000 11 C 2.214936 1.322987 5.803577 11.829134 2.083586 12 C 2.448773 3.601917 3.330250 10.002425 3.475296 13 C 3.204418 4.409234 2.984908 10.042158 4.215347 14 C 4.648533 5.826730 2.474497 10.051658 5.714829 15 C 5.694152 6.874416 3.148756 10.341547 6.713653 16 C 4.973408 6.488399 1.307173 8.894328 6.195686 17 C 6.467089 8.141614 2.311201 7.761576 7.735618 18 C 5.752768 7.664198 1.378963 6.862530 7.069664 19 C 8.949668 11.195119 6.480854 1.169218 10.077603 20 C 6.247251 8.349377 2.458050 5.398906 7.556246 21 C 7.297616 9.366280 3.740246 4.834654 8.572749 22 C 8.050360 10.200540 4.881436 3.514127 9.282612 23 C 7.891256 10.129537 5.089138 2.593051 9.087932 24 C 6.929939 9.197617 4.239408 3.515103 8.134423 25 C 6.046802 8.269159 2.855914 4.836668 7.321629 26 C 3.633936 4.128093 4.444444 11.403092 4.241438 27 C 3.944146 4.393821 5.222554 11.632759 4.354671 28 C 4.908651 4.784616 6.570935 12.964351 4.998313 29 C 5.539900 4.950379 7.233165 14.021226 5.507384 30 C 5.318506 4.702959 6.698448 13.840604 5.409811 31 C 4.422997 4.283353 5.365815 12.594678 4.801921 32 H 2.100421 2.148954 6.894109 10.987880 1.081461 33 H 3.241646 2.153940 6.143609 12.582983 3.145874 34 H 3.457783 5.378925 2.000670 8.222907 4.696406 35 H 5.080274 5.893547 3.324581 10.951768 6.021811 36 H 7.355864 9.004853 3.354755 7.717035 8.605907 37 H 7.713469 9.651685 4.089354 5.638143 8.974133 38 H 8.943008 11.050374 5.844036 3.495024 10.149151 39 H 7.089301 9.363197 4.875241 3.497224 8.221808 40 H 5.459001 7.663208 2.496102 5.651275 6.721266 41 H 3.853999 4.732980 4.983020 10.861470 4.377258 42 H 6.448502 5.622479 8.307768 15.036211 6.265108 43 H 6.099091 5.219842 7.451015 14.729649 6.106323 44 H 3.298064 3.922228 3.824178 10.735813 4.121114 45 H 2.630121 4.224712 2.735017 9.027344 3.834449 46 H 5.626018 7.052889 2.956514 9.606066 6.692956 47 H 6.660810 7.842204 3.453383 10.519923 7.715253 48 H 5.891699 6.772225 4.156461 11.299706 6.749561 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708454 2.535941 1.563801 0.000000 15 C 5.858888 3.902177 2.550856 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500273 2.483939 17 C 7.098264 4.665253 4.789991 3.907889 4.700731 18 C 6.752677 4.300407 4.266446 3.664361 4.344102 19 C 10.825851 8.916093 8.950529 8.913862 9.235416 20 C 7.605849 5.292479 5.289365 4.924616 5.460783 21 C 8.636765 6.387341 6.564558 6.147530 6.741829 22 C 9.598163 7.465669 7.632220 7.344283 7.854455 23 C 9.655095 7.626727 7.652580 7.541517 7.913181 24 C 8.746772 6.739005 6.594025 6.587618 6.859222 25 C 7.684849 5.525015 5.328481 5.224147 5.555857 26 C 3.250393 2.522428 1.519427 2.531616 3.013637 27 C 3.895542 3.607930 2.533545 3.604940 3.644309 28 C 4.458048 4.743730 3.805638 4.753712 4.657995 29 C 4.512485 5.090794 4.347780 5.118877 5.137952 30 C 3.955889 4.385550 3.843104 4.429613 4.712992 31 C 3.282016 3.093901 2.554070 3.137294 3.689569 32 H 3.127599 4.464405 5.112793 6.634672 7.549707 33 H 1.081845 2.835848 3.693500 4.727939 5.891466 34 H 4.678852 2.639625 1.925447 2.493359 3.038003 35 H 4.661540 2.758409 2.164189 1.094523 2.151575 36 H 7.967152 5.605678 5.842036 4.944152 5.711156 37 H 8.836533 6.577333 6.873672 6.320320 7.015019 38 H 10.449369 8.352256 8.607476 8.279326 8.827948 39 H 9.029967 7.175126 6.921686 7.060611 7.207608 40 H 7.098930 4.990173 4.577599 4.591204 4.798234 41 H 4.383787 3.860815 2.731998 3.841455 3.759696 42 H 5.329150 6.138613 5.431251 6.169263 6.104887 43 H 4.452586 5.054859 4.690676 5.112217 5.449762 44 H 2.656462 1.091955 2.190955 2.684754 4.146542 45 H 3.294121 1.092576 2.170771 2.846440 4.223287 46 H 6.173283 4.192968 2.779962 2.165080 1.092524 47 H 6.760788 4.700066 3.506638 2.170061 1.092281 48 H 5.799957 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606182 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722997 3.010459 2.498969 3.714309 1.404245 22 C 5.977594 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207351 4.269482 1.423834 2.805856 24 C 5.537503 4.951766 3.761051 2.450874 2.426117 25 C 4.153755 3.776043 2.485132 3.715617 1.403577 26 C 3.852261 6.211959 5.754117 10.337645 6.778672 27 C 4.872100 7.234412 6.583382 10.630252 7.426640 28 C 6.122746 8.518883 7.933443 11.979821 8.807807 29 C 6.565248 8.951558 8.558271 12.997378 9.579111 30 C 5.852581 8.154453 7.944978 12.768293 9.093749 31 C 4.508961 6.789749 6.584482 11.503687 7.752555 32 H 7.061932 8.517003 7.751069 10.185424 8.072737 33 H 5.515814 7.240232 7.079791 11.542834 8.082531 34 H 2.491922 4.253094 3.245574 7.158126 3.854794 35 H 2.115619 4.249226 4.327121 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601838 2.938117 37 H 4.833422 2.704932 2.726047 4.580090 2.163560 38 H 6.867422 5.048700 4.643533 2.673253 3.409375 39 H 6.178457 5.896319 4.631487 2.673848 3.409577 40 H 3.770937 4.055949 2.686862 4.590595 2.152149 41 H 4.902846 7.163172 6.332196 9.902367 6.993506 42 H 7.629353 10.017661 9.636413 14.026527 10.653503 43 H 6.493646 8.696812 8.632098 13.639706 9.852283 44 H 3.085712 4.702764 4.656274 9.625806 5.809336 45 H 2.637756 3.936125 3.486972 7.938644 4.365457 46 H 2.766987 4.826322 4.181339 8.537349 5.060636 47 H 2.708765 4.544408 4.408680 9.406193 5.572389 48 H 3.437421 5.731245 5.398542 10.210174 6.506901 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073880 9.123142 9.075174 7.947798 6.724432 27 C 8.782019 9.704690 9.461761 8.220606 7.116979 28 C 10.163069 11.090749 10.831126 9.572619 8.489503 29 C 10.892962 11.918257 11.787621 10.588476 9.427112 30 C 10.339118 11.458736 11.488427 10.386124 9.141872 31 C 8.975976 10.114887 10.198919 9.144978 7.872246 32 H 9.053445 9.629302 9.314307 8.361031 7.699313 33 H 9.091673 10.148111 10.313971 9.439580 8.297551 34 H 5.215734 6.099663 5.915435 4.758476 3.565480 35 H 6.809500 8.078183 8.404427 7.536301 6.159233 36 H 2.898404 4.226885 5.275141 5.302640 4.311405 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370156 9.180087 8.803834 7.506895 6.502187 42 H 11.972698 12.989648 12.834081 11.616242 10.474418 43 H 11.046463 12.216912 12.332396 11.280327 10.005745 44 H 6.799316 7.974218 8.296343 7.510638 6.251634 45 H 5.389525 6.443349 6.650216 5.852978 4.671546 46 H 6.403723 7.387320 7.278058 6.132530 4.910852 47 H 6.747079 7.898796 8.071287 7.124279 5.824673 48 H 7.806996 8.905295 8.910980 7.801748 6.526037 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128274 5.026595 5.588455 6.201371 6.276355 33 H 3.343516 4.180255 4.582358 4.319499 3.499409 34 H 3.189779 3.605084 4.991108 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002706 4.066432 36 H 7.256271 8.304996 9.582299 9.978375 9.131671 37 H 8.384845 9.229309 10.591909 11.206389 10.530424 38 H 10.111562 10.739040 12.125676 12.921173 12.414017 39 H 8.165587 8.256173 9.561232 10.672339 10.610086 40 H 5.882647 6.156893 7.513071 8.506356 8.316598 41 H 2.149082 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884757 4.166898 5.139752 5.204256 4.243259 45 H 3.452382 4.429402 5.663514 6.124898 5.460411 46 H 3.367295 3.678295 4.788376 5.529354 5.330206 47 H 4.012333 4.694842 5.621109 5.981803 5.465584 48 H 2.673330 3.130679 3.898237 4.278006 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765068 0.000000 33 H 2.923754 4.161780 0.000000 34 H 4.428956 5.334705 5.232343 0.000000 35 H 2.809099 7.021328 4.432168 3.504576 0.000000 36 H 7.770866 9.369073 8.079033 5.293842 5.189718 37 H 9.150073 9.530360 9.187143 5.767132 6.830595 38 H 11.056217 10.482829 10.976214 7.137432 8.952042 39 H 9.440840 8.336125 9.793481 5.012657 8.070625 40 H 7.102144 7.107982 7.730222 2.716187 5.607875 41 H 3.368908 4.894417 4.872195 3.168254 4.475987 42 H 3.388129 6.874948 5.084855 6.928550 6.007206 43 H 2.136695 6.994576 3.768612 6.552640 4.549409 44 H 2.963523 5.171015 2.558610 3.554017 2.463539 45 H 4.145790 4.704932 3.727205 2.415842 3.244870 46 H 4.338614 7.416758 6.383731 2.593187 3.061133 47 H 4.487503 8.574188 6.704175 3.870362 2.512360 48 H 3.169655 7.585857 5.750044 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232506 0.000000 38 H 4.673094 2.455739 0.000000 39 H 6.325563 4.958815 4.305150 0.000000 40 H 4.796942 4.300681 4.958307 2.472722 0.000000 41 H 8.239480 8.928792 10.237827 7.437193 5.490275 42 H 11.039700 12.288922 13.997016 11.662154 9.535592 43 H 9.619777 11.152348 13.138355 11.558950 9.227501 44 H 5.561313 6.821817 8.794888 8.040350 5.806782 45 H 4.831772 5.590737 7.306875 6.367400 4.283717 46 H 5.850435 6.833825 8.405832 6.368488 4.053241 47 H 5.452655 6.920057 8.816275 7.554357 5.194657 48 H 6.739175 8.085935 9.891294 8.070163 5.696605 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629429 6.213108 4.703870 0.000000 45 H 4.471333 7.182261 6.132865 1.771421 0.000000 46 H 3.473681 6.490510 6.182861 4.678263 4.364262 47 H 4.832818 6.898145 6.074264 4.791016 4.919629 48 H 3.438900 5.178067 4.689217 4.427453 4.788094 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.771906 1.770451 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): 0.2418587 0.0696896 0.0645943 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 3124.7384117337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2081 291. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 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 0.000000727 0.000000213 0.000001606 2 9 -0.000001210 0.000000480 0.000001391 3 9 -0.000002993 0.000000298 -0.000001059 4 8 -0.000000579 0.000000218 -0.000000617 5 7 0.000000002 -0.000000475 0.000000239 6 7 -0.000000335 -0.000000039 -0.000001069 7 7 -0.000000238 -0.000000225 -0.000000614 8 7 0.000000496 -0.000000023 0.000000526 9 7 0.000003113 -0.000000781 -0.000002280 10 6 0.000000243 -0.000000100 -0.000001120 11 6 -0.000000165 0.000000248 -0.000000059 12 6 0.000000236 0.000000236 0.000000163 13 6 -0.000000692 -0.000000087 0.000000060 14 6 -0.000000412 0.000000375 0.000000934 15 6 -0.000001286 0.000000394 0.000000803 16 6 -0.000000003 0.000000091 0.000001014 17 6 0.000001324 -0.000000026 0.000001346 18 6 0.000001186 -0.000000086 0.000000307 19 6 0.000002994 -0.000001215 -0.000001452 20 6 0.000001548 -0.000000296 -0.000000029 21 6 0.000002333 -0.000000367 0.000000127 22 6 0.000002614 -0.000000480 -0.000000466 23 6 0.000002353 -0.000000447 -0.000001322 24 6 0.000001662 -0.000000510 -0.000001370 25 6 0.000001242 -0.000000414 -0.000000820 26 6 -0.000001232 0.000000215 0.000000274 27 6 -0.000001798 0.000000199 -0.000000546 28 6 -0.000002504 0.000000324 -0.000000387 29 6 -0.000002652 0.000000447 0.000000094 30 6 -0.000002239 0.000000569 0.000000785 31 6 -0.000001467 0.000000403 0.000000802 32 1 0.000000085 -0.000000300 -0.000001750 33 1 -0.000000447 0.000000180 0.000000498 34 1 -0.000000200 -0.000000146 -0.000000449 35 1 -0.000000709 0.000000400 0.000001369 36 1 0.000001822 0.000000016 0.000001564 37 1 0.000002552 -0.000000275 0.000000665 38 1 0.000003299 -0.000000623 -0.000000292 39 1 0.000001471 -0.000000617 -0.000001879 40 1 0.000000703 -0.000000274 -0.000000903 41 1 -0.000001723 0.000000144 -0.000000831 42 1 -0.000003206 0.000000582 0.000000132 43 1 -0.000002371 0.000000661 0.000001250 44 1 0.000000047 0.000000142 0.000000941 45 1 0.000000559 -0.000000109 0.000000249 46 1 -0.000001159 0.000000232 0.000000225 47 1 -0.000001210 0.000000411 0.000001203 48 1 -0.000001777 0.000000436 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000061 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 34 DE= 3.46D-11 DEPred=-7.31D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 4.09D-05 DXMaxT set to 6.77D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00223 0.00338 0.00400 0.00653 Eigenvalues --- 0.00854 0.00991 0.01113 0.01286 0.01638 Eigenvalues --- 0.01696 0.01818 0.01917 0.02047 0.02050 Eigenvalues --- 0.02117 0.02123 0.02132 0.02169 0.02175 Eigenvalues --- 0.02180 0.02208 0.02213 0.02216 0.02231 Eigenvalues --- 0.02243 0.02244 0.02258 0.02269 0.02387 Eigenvalues --- 0.02411 0.02577 0.03432 0.04299 0.04599 Eigenvalues --- 0.04842 0.05226 0.05396 0.05519 0.05619 Eigenvalues --- 0.05631 0.05913 0.06443 0.06847 0.07168 Eigenvalues --- 0.07464 0.08188 0.08485 0.09692 0.12548 Eigenvalues --- 0.15138 0.15697 0.15875 0.15938 0.15981 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16023 0.16070 0.16129 0.16383 0.17224 Eigenvalues --- 0.19290 0.19682 0.20293 0.21882 0.22121 Eigenvalues --- 0.22520 0.22909 0.23440 0.23667 0.23938 Eigenvalues --- 0.24157 0.24649 0.24664 0.24981 0.24993 Eigenvalues --- 0.25014 0.25179 0.25658 0.25931 0.27198 Eigenvalues --- 0.29463 0.29903 0.30721 0.31689 0.31729 Eigenvalues --- 0.33233 0.33875 0.34425 0.34465 0.34532 Eigenvalues --- 0.34615 0.34803 0.34927 0.35260 0.35396 Eigenvalues --- 0.35445 0.35456 0.35492 0.35530 0.35648 Eigenvalues --- 0.35909 0.35950 0.36194 0.36750 0.38879 Eigenvalues --- 0.40026 0.41469 0.41695 0.42309 0.43006 Eigenvalues --- 0.43584 0.44479 0.45261 0.45683 0.45959 Eigenvalues --- 0.46475 0.46677 0.46961 0.47166 0.47697 Eigenvalues --- 0.47999 0.48955 0.49768 0.51101 0.52495 Eigenvalues --- 0.52546 0.53106 0.54739 0.55499 0.58857 Eigenvalues --- 0.63407 0.66681 1.22578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.01287051D-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= 1.68930718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 -0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09690 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12474 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34644 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76184 -0.00000 0.00000 -0.00001 -0.00001 0.76184 D17 1.66266 -0.00000 0.00000 -0.00001 -0.00001 1.66265 D18 -0.47383 -0.00000 0.00000 -0.00001 -0.00001 -0.47384 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00001 -0.00001 1.22391 D31 -2.94723 -0.00000 0.00000 -0.00001 -0.00001 -2.94724 D32 -0.82820 0.00000 0.00000 -0.00001 -0.00001 -0.82821 D33 -2.95486 -0.00000 0.00000 -0.00001 -0.00001 -2.95487 D34 -0.84282 -0.00000 0.00000 -0.00001 -0.00001 -0.84283 D35 1.27621 0.00000 0.00000 -0.00001 -0.00001 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00001 -0.00001 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00001 -0.00001 1.23784 D38 -2.92631 0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99412 0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00000 -0.00000 2.27986 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85402 0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22773 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00585 -0.00000 0.00000 -0.00001 -0.00001 3.00584 D74 -0.13605 -0.00000 0.00000 -0.00001 -0.00001 -0.13606 D75 -0.14394 -0.00000 0.00000 -0.00001 -0.00001 -0.14395 D76 2.99735 -0.00000 0.00000 -0.00001 -0.00001 2.99734 D77 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12598 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12761 0.00000 0.00000 0.00000 0.00000 -3.12761 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.198466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889991 8.119644 6.736497 2 9 0 -1.797677 10.945876 2.997545 3 9 0 2.390506 9.338955 -0.058564 4 8 0 1.183783 8.321247 4.467297 5 7 0 1.089599 11.288341 4.951496 6 7 0 2.380308 11.056145 5.306939 7 7 0 2.207958 12.979237 4.100055 8 7 0 -0.464179 7.306558 6.529531 9 7 0 3.547516 3.961814 12.095194 10 6 0 2.998413 12.101583 4.772872 11 6 0 1.013087 12.426438 4.230398 12 6 0 0.044738 10.325492 5.218950 13 6 0 0.056096 9.132835 4.226554 14 6 0 -1.258611 8.306155 4.409904 15 6 0 -1.273478 7.082555 3.494812 16 6 0 -1.413326 7.884817 5.841462 17 6 0 -2.156261 7.391109 8.101586 18 6 0 -0.861796 7.022198 7.818941 19 6 0 2.795914 4.484109 11.367615 20 6 0 0.073525 6.373563 8.739148 21 6 0 -0.236123 6.214699 10.099583 22 6 0 0.649541 5.596016 10.963726 23 6 0 1.879984 5.119896 10.482091 24 6 0 2.202355 5.275859 9.125383 25 6 0 1.306849 5.895423 8.269762 26 6 0 0.171273 9.633479 2.796607 27 6 0 1.243886 9.246867 1.991605 28 6 0 1.344321 9.730050 0.695734 29 6 0 0.411937 10.598504 0.148763 30 6 0 -0.658593 10.996627 0.942510 31 6 0 -0.756396 10.512124 2.236405 32 1 0 4.065648 12.236305 4.884302 33 1 0 0.076035 12.806614 3.845963 34 1 0 1.023086 7.875890 5.318509 35 1 0 -2.099675 8.957347 4.151950 36 1 0 -2.712872 7.262599 9.018673 37 1 0 -1.176811 6.588275 10.491731 38 1 0 0.400911 5.480812 12.013236 39 1 0 3.152197 4.908355 8.751789 40 1 0 1.554232 6.010546 7.220111 41 1 0 1.994658 8.573241 2.384642 42 1 0 0.525779 10.954940 -0.868327 43 1 0 -1.413911 11.680524 0.572680 44 1 0 -0.909037 10.855430 5.176010 45 1 0 0.183111 9.947464 6.234661 46 1 0 -0.412218 6.443209 3.702360 47 1 0 -2.183666 6.497913 3.645904 48 1 0 -1.231987 7.385328 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667500 4.235322 4.793258 0.000000 5 N 5.391104 3.503080 5.531109 3.007817 0.000000 6 N 6.200220 4.775042 5.633602 3.101022 1.358744 7 N 7.520343 4.625494 5.529836 4.783374 2.198820 8 N 2.566810 5.243833 7.462095 2.828106 4.556206 9 N 9.351186 12.653673 13.340395 9.098171 10.523867 10 C 7.374616 5.243084 5.598611 4.204426 2.082508 11 C 6.329536 3.407694 5.461229 4.115562 1.349482 12 C 3.972575 2.951950 5.859013 2.424748 1.445802 13 C 4.000725 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860882 2.443115 3.834168 15 C 3.767916 3.930307 5.580556 2.918598 5.039315 16 C 1.742634 4.195912 7.168958 2.970484 4.317481 17 C 1.712480 6.230263 9.542287 5.022859 5.970518 18 C 2.547480 6.286254 8.831756 4.135873 5.498196 19 C 8.184979 11.528815 12.421411 8.058349 9.506611 20 C 3.980181 7.574526 9.568787 4.824402 6.287587 21 C 4.688516 8.675335 10.947516 6.178700 7.348617 22 C 6.063535 9.903026 11.769937 7.065118 8.291147 23 C 6.766139 10.172791 11.365144 6.849168 8.322373 24 C 6.302847 9.257416 10.044353 5.657707 7.403343 25 C 4.991145 7.933564 9.077072 4.512041 6.335744 26 C 5.213998 2.374770 3.628187 2.353366 2.868002 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550737 4.080285 1.347747 4.029291 4.539237 29 C 7.774685 3.621964 2.354609 4.942811 4.899117 30 C 6.842986 2.350162 3.612067 4.793342 4.383292 31 C 5.525126 1.360788 4.067702 3.679825 3.373712 32 H 8.292071 6.293143 5.969310 4.879213 3.124103 33 H 6.254614 2.773618 5.711984 4.661725 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432775 35 H 2.829528 2.319074 6.167315 3.359339 4.030419 36 H 2.444223 7.117450 10.618472 6.084380 6.870757 37 H 4.402483 8.691202 11.471735 6.698463 7.610613 38 H 6.755549 10.769559 12.828566 8.100750 9.168960 39 H 7.133150 9.698673 9.891042 5.820598 7.707189 40 H 4.943005 7.309094 8.047160 3.613110 5.763473 41 H 6.557759 4.515181 2.590805 2.249104 3.844429 42 H 8.805665 4.510377 2.596985 5.986500 5.856568 43 H 7.269892 2.562607 4.511652 5.762013 5.059190 44 H 3.720729 2.354478 6.370827 3.362180 2.057271 45 H 3.610640 3.924190 6.696832 2.601827 2.065474 46 H 4.260961 4.763431 5.512273 2.580576 5.224088 47 H 3.560994 4.511512 6.535874 3.916497 5.947019 48 H 4.658544 3.647248 4.817547 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862637 6.724727 0.000000 9 N 9.887988 12.125616 7.632668 0.000000 10 C 1.326734 1.359330 6.169899 10.962379 0.000000 11 C 2.214935 1.322987 5.803576 11.829126 2.083586 12 C 2.448772 3.601917 3.330252 10.002429 3.475296 13 C 3.204421 4.409231 2.984908 10.042159 4.215348 14 C 4.648532 5.826731 2.474497 10.051658 5.714829 15 C 5.694153 6.874414 3.148755 10.341546 6.713653 16 C 4.973399 6.488398 1.307174 8.894328 6.195679 17 C 6.467070 8.141611 2.311201 7.761576 7.735604 18 C 5.752749 7.664190 1.378963 6.862530 7.069647 19 C 8.949646 11.195102 6.480854 1.169218 10.077576 20 C 6.247229 8.349366 2.458050 5.398907 7.556224 21 C 7.297585 9.366261 3.740246 4.834654 8.572717 22 C 8.050330 10.200519 4.881436 3.514128 9.282579 23 C 7.891234 10.129521 5.089138 2.593052 9.087905 24 C 6.929927 9.197607 4.239409 3.515103 8.134406 25 C 6.046792 8.269152 2.855914 4.836669 7.321616 26 C 3.633948 4.128094 4.444444 11.403092 4.241448 27 C 3.944158 4.393812 5.222553 11.632756 4.354678 28 C 4.908667 4.784609 6.570934 12.964348 4.998324 29 C 5.539919 4.950383 7.233166 14.021224 5.507403 30 C 5.318525 4.702973 6.698449 13.840604 5.409834 31 C 4.423014 4.283367 5.365815 12.594679 4.801941 32 H 2.100421 2.148954 6.894093 10.987840 1.081461 33 H 3.241646 2.153940 6.143613 12.582984 3.145874 34 H 3.457775 5.378912 2.000668 8.222907 4.696394 35 H 5.080276 5.893555 3.324581 10.951769 6.021816 36 H 7.355844 9.004850 3.354755 7.717035 8.605892 37 H 7.713432 9.651662 4.089353 5.638143 8.974097 38 H 8.942973 11.050349 5.844035 3.495025 10.149113 39 H 7.089297 9.363191 4.875242 3.497224 8.221798 40 H 5.459002 7.663208 2.496103 5.651276 6.721263 41 H 3.854005 4.732962 4.983018 10.861466 4.377255 42 H 6.448522 5.622484 8.307768 15.036209 6.265129 43 H 6.099111 5.219863 7.451017 14.729650 6.106350 44 H 3.298064 3.922231 3.824188 10.735825 4.121115 45 H 2.630118 4.224712 2.735017 9.027352 3.834447 46 H 5.626016 7.052882 2.956513 9.606065 6.692951 47 H 6.660809 7.842205 3.453382 10.519921 7.715253 48 H 5.891705 6.772226 4.156460 11.299705 6.749566 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708456 2.535940 1.563800 0.000000 15 C 5.858886 3.902177 2.550855 1.528009 0.000000 16 C 5.395306 2.910389 2.514891 1.500274 2.483938 17 C 7.098267 4.665253 4.789990 3.907889 4.700731 18 C 6.752676 4.300408 4.266446 3.664361 4.344101 19 C 10.825845 8.916098 8.950531 8.913862 9.235415 20 C 7.605846 5.292482 5.289365 4.924616 5.460782 21 C 8.636756 6.387338 6.564555 6.147529 6.741830 22 C 9.598153 7.465667 7.632218 7.344282 7.854456 23 C 9.655089 7.626730 7.652581 7.541517 7.913180 24 C 8.746772 6.739015 6.594028 6.587618 6.859219 25 C 7.684850 5.525024 5.328485 5.224147 5.555854 26 C 3.250389 2.522427 1.519427 2.531617 3.013637 27 C 3.895527 3.607928 2.533544 3.604942 3.644311 28 C 4.458034 4.743728 3.805638 4.753714 4.657998 29 C 4.512479 5.090792 4.347780 5.118879 5.137954 30 C 3.955892 4.385549 3.843104 4.429615 4.712992 31 C 3.282023 3.093901 2.554070 3.137295 3.689567 32 H 3.127599 4.464405 5.112794 6.634671 7.549708 33 H 1.081845 2.835849 3.693494 4.727943 5.891464 34 H 4.678843 2.639626 1.925447 2.493358 3.038002 35 H 4.661548 2.758408 2.164188 1.094523 2.151575 36 H 7.967156 5.605678 5.842035 4.944151 5.711157 37 H 8.836520 6.577324 6.873666 6.320318 7.015022 38 H 10.449356 8.352251 8.607472 8.279325 8.827950 39 H 9.029969 7.175140 6.921692 7.060612 7.207604 40 H 7.098936 4.990188 4.577607 4.591206 4.798229 41 H 4.383768 3.860813 2.731997 3.841456 3.759699 42 H 5.329143 6.138611 5.431250 6.169265 6.104889 43 H 4.452595 5.054859 4.690676 5.112218 5.449762 44 H 2.656465 1.091955 2.190955 2.684757 4.146544 45 H 3.294123 1.092576 2.170771 2.846435 4.223284 46 H 6.173277 4.192968 2.779962 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799956 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734396 6.606182 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207351 4.269482 1.423834 2.805856 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776043 2.485132 3.715617 1.403577 26 C 3.852261 6.211959 5.754117 10.337645 6.778672 27 C 4.872100 7.234411 6.583381 10.630250 7.426638 28 C 6.122747 8.518883 7.933442 11.979819 8.807805 29 C 6.565250 8.951559 8.558271 12.997377 9.579110 30 C 5.852582 8.154455 7.944979 12.768294 9.093750 31 C 4.508962 6.789750 6.584482 11.503689 7.752556 32 H 7.061923 8.516983 7.751047 10.185387 8.072708 33 H 5.515823 7.240246 7.079799 11.542836 8.082537 34 H 2.491920 4.253091 3.245572 7.158127 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601837 2.938117 37 H 4.833421 2.704933 2.726046 4.580091 2.163560 38 H 6.867422 5.048700 4.643533 2.673253 3.409375 39 H 6.178457 5.896318 4.631488 2.673849 3.409577 40 H 3.770937 4.055948 2.686862 4.590595 2.152149 41 H 4.902845 7.163171 6.332193 9.902364 6.993502 42 H 7.629355 10.017662 9.636413 14.026526 10.653502 43 H 6.493648 8.696815 8.632100 13.639708 9.852284 44 H 3.085721 4.702774 4.656285 9.625818 5.809347 45 H 2.637750 3.936117 3.486969 7.938652 4.365459 46 H 2.766987 4.826323 4.181339 8.537348 5.060635 47 H 2.708765 4.544409 4.408680 9.406191 5.572388 48 H 3.437421 5.731245 5.398541 10.210173 6.506901 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073877 9.123140 9.075174 7.947801 6.724434 27 C 8.782015 9.704686 9.461759 8.220606 7.116980 28 C 10.163064 11.090745 10.831124 9.572618 8.489504 29 C 10.892959 11.918254 11.787620 10.588477 9.427113 30 C 10.339116 11.458735 11.488427 10.386126 9.141875 31 C 8.975974 10.114886 10.198920 9.144982 7.872249 32 H 9.053404 9.629259 9.314271 8.361007 7.699292 33 H 9.091675 10.148113 10.313974 9.439586 8.297558 34 H 5.215730 6.099659 5.915434 4.758479 3.565483 35 H 6.809499 8.078182 8.404428 7.536302 6.159234 36 H 2.898404 4.226885 5.275140 5.302639 4.311403 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370151 9.180081 8.803830 7.506894 6.502187 42 H 11.972695 12.989644 12.834080 11.616243 10.474419 43 H 11.046462 12.216911 12.332397 11.280330 10.005749 44 H 6.799322 7.974225 8.296355 7.510654 6.251650 45 H 5.389519 6.443347 6.650222 5.852991 4.671559 46 H 6.403725 7.387321 7.278057 6.132526 4.910848 47 H 6.747081 7.898798 8.071285 7.124274 5.824667 48 H 7.806997 8.905296 8.910979 7.801745 6.526035 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128287 5.026607 5.588474 6.201397 6.276383 33 H 3.343502 4.180229 4.582329 4.319475 3.499396 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729710 3.991280 4.940001 5.002709 4.066434 36 H 7.256271 8.304995 9.582299 9.978377 9.131672 37 H 8.384839 9.229303 10.591903 11.206384 10.530420 38 H 10.111558 10.739035 12.125671 12.921169 12.414014 39 H 8.165592 8.256176 9.561234 10.672342 10.610091 40 H 5.882653 6.156897 7.513074 8.506360 8.316603 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884752 4.166892 5.139745 5.204248 4.243251 45 H 3.452382 4.429403 5.663514 6.124898 5.460410 46 H 3.367294 3.678296 4.788377 5.529354 5.330205 47 H 4.012333 4.694845 5.621113 5.981806 5.465585 48 H 2.673330 3.130682 3.898242 4.278009 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765091 0.000000 33 H 2.923748 4.161780 0.000000 34 H 4.428956 5.334692 5.232336 0.000000 35 H 2.809100 7.021333 4.432178 3.504575 0.000000 36 H 7.770867 9.369051 8.079049 5.293839 5.189718 37 H 9.150068 9.530314 9.187143 5.767125 6.830593 38 H 11.056214 10.482780 10.976213 7.137427 8.952041 39 H 9.440845 8.336108 9.793488 5.012663 8.070627 40 H 7.102150 7.107974 7.730232 2.716196 5.607877 41 H 3.368908 4.894419 4.872168 3.168252 4.475989 42 H 3.388129 6.874977 5.084830 6.928549 6.007210 43 H 2.136695 6.994608 3.768607 6.552640 4.549411 44 H 2.963517 5.171016 2.558615 3.554021 2.463541 45 H 4.145789 4.704929 3.727209 2.415846 3.244862 46 H 4.338612 7.416754 6.383725 2.593185 3.061133 47 H 4.487503 8.574188 6.704177 3.870360 2.512360 48 H 3.169653 7.585864 5.750039 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232509 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325562 4.958815 4.305150 0.000000 40 H 4.796940 4.300681 4.958307 2.472722 0.000000 41 H 8.239478 8.928785 10.237820 7.437194 5.490278 42 H 11.039702 12.288917 13.997011 11.662157 9.535596 43 H 9.619780 11.152345 13.138353 11.558956 9.227506 44 H 5.561323 6.821819 8.794893 8.040369 5.806802 45 H 4.831764 5.590723 7.306869 6.367419 4.283738 46 H 5.850436 6.833829 8.405834 6.368483 4.053233 47 H 5.452656 6.920063 8.816279 7.554349 5.194647 48 H 6.739176 8.085937 9.891295 8.070160 5.696601 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629424 6.213099 4.703862 0.000000 45 H 4.471335 7.182261 6.132863 1.771421 0.000000 46 H 3.473683 6.490511 6.182860 4.678266 4.364261 47 H 4.832822 6.898149 6.074265 4.791019 4.919624 48 H 3.438905 5.178070 4.689216 4.427452 4.788092 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7384336862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000009 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2255 2124. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 0.000000807 0.000000219 0.000001630 2 9 -0.000001137 0.000000494 0.000001358 3 9 -0.000002962 0.000000290 -0.000001061 4 8 -0.000000591 0.000000136 -0.000000517 5 7 0.000000082 -0.000000337 0.000000008 6 7 0.000000034 -0.000000183 -0.000000774 7 7 -0.000000388 -0.000000323 -0.000000461 8 7 0.000000457 -0.000000014 0.000000345 9 7 0.000003177 -0.000000962 -0.000002174 10 6 0.000000046 -0.000000048 -0.000001339 11 6 -0.000000151 0.000000469 -0.000000206 12 6 0.000000120 0.000000119 0.000000246 13 6 -0.000000643 -0.000000059 0.000000136 14 6 -0.000000524 0.000000323 0.000000949 15 6 -0.000001298 0.000000380 0.000000779 16 6 -0.000000032 0.000000184 0.000000905 17 6 0.000001286 -0.000000034 0.000001322 18 6 0.000001163 -0.000000091 0.000000555 19 6 0.000002751 -0.000000770 -0.000001783 20 6 0.000001607 -0.000000307 -0.000000016 21 6 0.000002313 -0.000000372 0.000000094 22 6 0.000002727 -0.000000560 -0.000000475 23 6 0.000002439 -0.000000630 -0.000001206 24 6 0.000001655 -0.000000531 -0.000001256 25 6 0.000001256 -0.000000386 -0.000000765 26 6 -0.000001379 0.000000305 0.000000286 27 6 -0.000001714 0.000000180 -0.000000577 28 6 -0.000002507 0.000000355 -0.000000444 29 6 -0.000002752 0.000000483 0.000000167 30 6 -0.000002192 0.000000527 0.000000766 31 6 -0.000001537 0.000000470 0.000000708 32 1 0.000000034 -0.000000359 -0.000001721 33 1 -0.000000454 0.000000123 0.000000534 34 1 -0.000000139 -0.000000132 -0.000000420 35 1 -0.000000669 0.000000365 0.000001380 36 1 0.000001827 -0.000000005 0.000001570 37 1 0.000002557 -0.000000287 0.000000654 38 1 0.000003285 -0.000000608 -0.000000314 39 1 0.000001426 -0.000000605 -0.000001889 40 1 0.000000701 -0.000000286 -0.000000910 41 1 -0.000001698 0.000000121 -0.000000858 42 1 -0.000003208 0.000000572 0.000000142 43 1 -0.000002345 0.000000635 0.000001263 44 1 0.000000098 0.000000139 0.000000951 45 1 0.000000597 -0.000000077 0.000000271 46 1 -0.000001157 0.000000223 0.000000216 47 1 -0.000001190 0.000000422 0.000001192 48 1 -0.000001776 0.000000432 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000047 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 35 DE= -6.68D-11 DEPred=-4.20D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 4.19D-05 DXMaxT set to 6.77D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00220 0.00336 0.00392 0.00643 Eigenvalues --- 0.00846 0.00983 0.01114 0.01286 0.01640 Eigenvalues --- 0.01691 0.01818 0.01918 0.02047 0.02049 Eigenvalues --- 0.02115 0.02122 0.02132 0.02167 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02231 Eigenvalues --- 0.02243 0.02244 0.02258 0.02272 0.02386 Eigenvalues --- 0.02405 0.02577 0.03434 0.04285 0.04592 Eigenvalues --- 0.04847 0.05230 0.05407 0.05529 0.05623 Eigenvalues --- 0.05631 0.05909 0.06330 0.06869 0.07174 Eigenvalues --- 0.07464 0.08163 0.08490 0.09690 0.12545 Eigenvalues --- 0.15128 0.15693 0.15873 0.15941 0.15979 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16010 Eigenvalues --- 0.16022 0.16073 0.16139 0.16373 0.17204 Eigenvalues --- 0.19291 0.19617 0.20292 0.21833 0.22100 Eigenvalues --- 0.22499 0.22909 0.23441 0.23666 0.23931 Eigenvalues --- 0.24161 0.24650 0.24687 0.24982 0.24990 Eigenvalues --- 0.25010 0.25180 0.25635 0.25919 0.27265 Eigenvalues --- 0.29468 0.29886 0.30758 0.31724 0.31752 Eigenvalues --- 0.33242 0.33827 0.34427 0.34465 0.34532 Eigenvalues --- 0.34619 0.34805 0.34931 0.35257 0.35396 Eigenvalues --- 0.35445 0.35457 0.35492 0.35530 0.35635 Eigenvalues --- 0.35923 0.35954 0.36173 0.36736 0.38888 Eigenvalues --- 0.40079 0.41469 0.41637 0.42313 0.43062 Eigenvalues --- 0.43603 0.44482 0.45267 0.45717 0.45992 Eigenvalues --- 0.46506 0.46677 0.46975 0.47163 0.47691 Eigenvalues --- 0.48000 0.48980 0.49762 0.51185 0.52482 Eigenvalues --- 0.52584 0.53023 0.54833 0.55532 0.59304 Eigenvalues --- 0.63417 0.66679 1.22558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.87148599D-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= 1.72787466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001275 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92630 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 -0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76184 0.00000 0.00000 0.00001 0.00001 0.76185 D17 1.66265 -0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 -0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 0.00000 0.00000 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00001 0.00001 1.22392 D31 -2.94724 0.00000 0.00000 0.00001 0.00001 -2.94722 D32 -0.82821 0.00000 0.00000 0.00001 0.00001 -0.82820 D33 -2.95487 -0.00000 0.00000 0.00001 0.00001 -2.95485 D34 -0.84283 0.00000 0.00000 0.00001 0.00001 -0.84282 D35 1.27620 0.00000 0.00000 0.00001 0.00001 1.27621 D36 -0.87420 -0.00000 0.00000 0.00001 0.00001 -0.87419 D37 1.23784 0.00000 0.00000 0.00001 0.00001 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00584 -0.00000 0.00000 -0.00000 -0.00000 3.00584 D74 -0.13606 -0.00000 0.00000 -0.00000 -0.00000 -0.13606 D75 -0.14395 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99734 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12761 0.00000 0.00000 0.00000 0.00000 -3.12761 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.234701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119653 6.736500 2 9 0 -1.797668 10.945881 2.997550 3 9 0 2.390508 9.338951 -0.058564 4 8 0 1.183788 8.321245 4.467298 5 7 0 1.089595 11.288347 4.951492 6 7 0 2.380311 11.056158 5.306915 7 7 0 2.207931 12.979253 4.100041 8 7 0 -0.464177 7.306556 6.529533 9 7 0 3.547505 3.961797 12.095196 10 6 0 2.998402 12.101602 4.772843 11 6 0 1.013065 12.426447 4.230399 12 6 0 0.044744 10.325490 5.218953 13 6 0 0.056102 9.132834 4.226556 14 6 0 -1.258606 8.306154 4.409906 15 6 0 -1.273472 7.082553 3.494815 16 6 0 -1.413322 7.884818 5.841464 17 6 0 -2.156258 7.391116 8.101588 18 6 0 -0.861794 7.022198 7.818944 19 6 0 2.795905 4.484097 11.367617 20 6 0 0.073525 6.373560 8.739150 21 6 0 -0.236123 6.214702 10.099586 22 6 0 0.649539 5.596015 10.963729 23 6 0 1.879979 5.119887 10.482093 24 6 0 2.202348 5.275845 9.125385 25 6 0 1.306844 5.895411 8.269763 26 6 0 0.171279 9.633478 2.796609 27 6 0 1.243890 9.246865 1.991605 28 6 0 1.344325 9.730049 0.695735 29 6 0 0.411942 10.598505 0.148766 30 6 0 -0.658586 10.996630 0.942513 31 6 0 -0.756389 10.512126 2.236408 32 1 0 4.065637 12.236330 4.884258 33 1 0 0.076006 12.806618 3.845979 34 1 0 1.023091 7.875886 5.318509 35 1 0 -2.099669 8.957346 4.151950 36 1 0 -2.712869 7.262608 9.018676 37 1 0 -1.176808 6.588285 10.491735 38 1 0 0.400910 5.480816 12.013240 39 1 0 3.152187 4.908333 8.751790 40 1 0 1.554226 6.010530 7.220112 41 1 0 1.994661 8.573237 2.384642 42 1 0 0.525784 10.954941 -0.868324 43 1 0 -1.413903 11.680529 0.572685 44 1 0 -0.909035 10.855422 5.176022 45 1 0 0.183128 9.947461 6.234663 46 1 0 -0.412212 6.443207 3.702363 47 1 0 -2.183660 6.497911 3.645906 48 1 0 -1.231980 7.385326 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691559 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391098 3.503064 5.531110 3.007824 0.000000 6 N 6.200226 4.775022 5.633584 3.101027 1.358744 7 N 7.520332 4.625464 5.529840 4.783386 2.198820 8 N 2.566809 5.243833 7.462096 2.828108 4.556213 9 N 9.351186 12.653674 13.340402 9.098174 10.523886 10 C 7.374617 5.243056 5.598595 4.204435 2.082508 11 C 6.329520 3.407670 5.461243 4.115574 1.349483 12 C 3.972569 2.951948 5.859015 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041955 5.860881 2.443115 3.834167 15 C 3.767919 3.930312 5.580554 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970485 4.317482 17 C 1.712480 6.230260 9.542287 5.022859 5.970518 18 C 2.547479 6.286253 8.831758 4.135874 5.498202 19 C 8.184979 11.528816 12.421416 8.058352 9.506628 20 C 3.980181 7.574526 9.568790 4.824405 6.287597 21 C 4.688516 8.675332 10.947518 6.178701 7.348624 22 C 6.063535 9.903025 11.769941 7.065120 8.291157 23 C 6.766138 10.172791 11.365149 6.849171 8.322389 24 C 6.302847 9.257418 10.044360 5.657711 7.403363 25 C 4.991145 7.933566 9.077078 4.512046 6.335762 26 C 5.213995 2.374770 3.628187 2.353366 2.867998 27 C 6.393243 3.626246 2.350831 2.643755 3.598942 28 C 7.550735 4.080285 1.347747 4.029291 4.539235 29 C 7.774682 3.621964 2.354609 4.942811 4.899110 30 C 6.842983 2.350162 3.612067 4.793343 4.383280 31 C 5.525123 1.360788 4.067702 3.679825 3.373700 32 H 8.292076 6.293113 5.969284 4.879221 3.124103 33 H 6.254587 2.773595 5.712013 4.661737 2.134167 34 H 4.169207 4.771624 5.737884 0.974027 3.432785 35 H 2.829528 2.319076 6.167313 3.359339 4.030414 36 H 2.444223 7.117447 10.618472 6.084381 6.870757 37 H 4.402483 8.691197 11.471736 6.698463 7.610615 38 H 6.755549 10.769556 12.828568 8.100751 9.168968 39 H 7.133150 9.698676 9.891050 5.820604 7.707213 40 H 4.943005 7.309098 8.047166 3.613117 5.763495 41 H 6.557758 4.515181 2.590805 2.249105 3.844436 42 H 8.805663 4.510377 2.596985 5.986501 5.856561 43 H 7.269888 2.562607 4.511652 5.762013 5.059176 44 H 3.720711 2.354483 6.370837 3.362179 2.057271 45 H 3.610644 3.924193 6.696829 2.601822 2.065475 46 H 4.260964 4.763436 5.512273 2.580576 5.224091 47 H 3.560999 4.511517 6.535872 3.916496 5.947019 48 H 4.658546 3.647254 4.817545 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862656 6.724737 0.000000 9 N 9.888026 12.125654 7.632668 0.000000 10 C 1.326734 1.359330 6.169917 10.962427 0.000000 11 C 2.214936 1.322987 5.803580 11.829147 2.083586 12 C 2.448773 3.601917 3.330252 10.002432 3.475296 13 C 3.204419 4.409231 2.984909 10.042162 4.215346 14 C 4.648533 5.826727 2.474496 10.051658 5.714828 15 C 5.694153 6.874412 3.148754 10.341542 6.713651 16 C 4.973408 6.488397 1.307174 8.894328 6.195686 17 C 6.467086 8.141610 2.311201 7.761575 7.735616 18 C 5.752770 7.664199 1.378963 6.862530 7.069666 19 C 8.949682 11.195136 6.480854 1.169218 10.077621 20 C 6.247257 8.349383 2.458050 5.398906 7.556253 21 C 7.297611 9.366275 3.740246 4.834654 8.572744 22 C 8.050359 10.200540 4.881436 3.514127 9.282612 23 C 7.891269 10.129550 5.089138 2.593052 9.087946 24 C 6.929964 9.197642 4.239409 3.515103 8.134451 25 C 6.046826 8.269181 2.855915 4.836668 7.321654 26 C 3.633934 4.128087 4.444445 11.403095 4.241433 27 C 3.944144 4.393814 5.222555 11.632761 4.354666 28 C 4.908647 4.784605 6.570936 12.964353 4.998304 29 C 5.539894 4.950365 7.233167 14.021229 5.507373 30 C 5.318500 4.702946 6.698449 13.840607 5.409801 31 C 4.422993 4.283344 5.365816 12.594682 4.801914 32 H 2.100421 2.148954 6.894115 10.987902 1.081461 33 H 3.241646 2.153940 6.143610 12.582995 3.145874 34 H 3.457790 5.378928 2.000670 8.222910 4.696411 35 H 5.080273 5.893543 3.324582 10.951769 6.021808 36 H 7.355860 9.004848 3.354755 7.717034 8.605904 37 H 7.713452 9.651667 4.089352 5.638143 8.974116 38 H 8.943000 11.050366 5.844035 3.495024 10.149144 39 H 7.089337 9.363233 4.875243 3.497223 8.221848 40 H 5.459038 7.663242 2.496103 5.651276 6.721304 41 H 3.853998 4.732976 4.983020 10.861472 4.377254 42 H 6.448496 5.622465 8.307769 15.036214 6.265096 43 H 6.099085 5.219828 7.451017 14.729652 6.106313 44 H 3.298064 3.922229 3.824178 10.735818 4.121114 45 H 2.630122 4.224713 2.735020 9.027351 3.834450 46 H 5.626019 7.052886 2.956511 9.606060 6.692955 47 H 6.660811 7.842201 3.453380 10.519916 7.715251 48 H 5.891700 6.772220 4.156459 11.299702 6.749559 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708452 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395301 2.910387 2.514891 1.500273 2.483939 17 C 7.098259 4.665249 4.789989 3.907889 4.700732 18 C 6.752677 4.300406 4.266446 3.664361 4.344101 19 C 10.825864 8.916099 8.950532 8.913862 9.235412 20 C 7.605854 5.292481 5.289366 4.924616 5.460780 21 C 8.636759 6.387335 6.564554 6.147529 6.741830 22 C 9.598161 7.465665 7.632218 7.344282 7.854454 23 C 9.655105 7.626732 7.652582 7.541517 7.913177 24 C 8.746793 6.739019 6.594032 6.587618 6.859215 25 C 7.684868 5.525028 5.328488 5.224147 5.555850 26 C 3.250389 2.522428 1.519427 2.531617 3.013638 27 C 3.895538 3.607930 2.533545 3.604941 3.644310 28 C 4.458043 4.743729 3.805638 4.753713 4.657998 29 C 4.512477 5.090793 4.347780 5.118879 5.137955 30 C 3.955880 4.385549 3.843104 4.429615 4.712995 31 C 3.282010 3.093901 2.554071 3.137296 3.689571 32 H 3.127599 4.464405 5.112791 6.634670 7.549706 33 H 1.081845 2.835848 3.693498 4.727936 5.891462 34 H 4.678855 2.639628 1.925447 2.493357 3.037999 35 H 4.661537 2.758409 2.164188 1.094523 2.151575 36 H 7.967146 5.605673 5.842034 4.944152 5.711158 37 H 8.836515 6.577318 6.873664 6.320317 7.015022 38 H 10.449360 8.352248 8.607472 8.279325 8.827949 39 H 9.029997 7.175146 6.921697 7.060612 7.207599 40 H 7.098960 4.990195 4.577612 4.591206 4.798223 41 H 4.383785 3.860815 2.731997 3.841455 3.759697 42 H 5.329141 6.138612 5.431251 6.169265 6.104891 43 H 4.452576 5.054858 4.690676 5.112219 5.449766 44 H 2.656463 1.091955 2.190955 2.684753 4.146541 45 H 3.294122 1.092576 2.170771 2.846440 4.223287 46 H 6.173281 4.192967 2.779962 2.165080 1.092524 47 H 6.760785 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337648 6.778673 27 C 4.872100 7.234411 6.583382 10.630254 7.426641 28 C 6.122746 8.518882 7.933443 11.979823 8.807808 29 C 6.565250 8.951558 8.558271 12.997380 9.579112 30 C 5.852582 8.154453 7.944979 12.768296 9.093750 31 C 4.508961 6.789748 6.584482 11.503691 7.752556 32 H 7.061933 8.517001 7.751073 10.185445 8.072746 33 H 5.515811 7.240227 7.079790 11.542844 8.082534 34 H 2.491921 4.253092 3.245574 7.158129 3.854795 35 H 2.115619 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601837 2.938117 37 H 4.833421 2.704933 2.726046 4.580090 2.163560 38 H 6.867422 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902369 6.993506 42 H 7.629354 10.017661 9.636413 14.026530 10.653504 43 H 6.493647 8.696812 8.632099 13.639710 9.852284 44 H 3.085709 4.702757 4.656272 9.625810 5.809336 45 H 2.637755 3.936120 3.486971 7.938651 4.365459 46 H 2.766987 4.826324 4.181338 8.537344 5.060633 47 H 2.708765 4.544411 4.408679 9.406186 5.572385 48 H 3.437421 5.731246 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947805 6.724438 27 C 8.782016 9.704688 9.461762 8.220611 7.116985 28 C 10.163066 11.090747 10.831128 9.572624 8.489509 29 C 10.892959 11.918255 11.787623 10.588482 9.427118 30 C 10.339115 11.458735 11.488429 10.386130 9.141878 31 C 8.975973 10.114886 10.198922 9.144985 7.872252 32 H 9.053441 9.629303 9.314324 8.361062 7.699340 33 H 9.091666 10.148109 10.313980 9.439598 8.297567 34 H 5.215731 6.099661 5.915437 4.758483 3.565487 35 H 6.809499 8.078182 8.404428 7.536302 6.159234 36 H 2.898404 4.226885 5.275139 5.302638 4.311403 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370153 9.180084 8.803835 7.506900 6.502192 42 H 11.972695 12.989646 12.834083 11.616248 10.474423 43 H 11.046460 12.216911 12.332399 11.280333 10.005752 44 H 6.799307 7.974213 8.296346 7.510649 6.251645 45 H 5.389517 6.443345 6.650222 5.852993 4.671561 46 H 6.403724 7.387319 7.278053 6.132521 4.910843 47 H 6.747081 7.898796 8.071281 7.124268 5.824662 48 H 7.806996 8.905295 8.910976 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128269 5.026589 5.588444 6.201358 6.276344 33 H 3.343512 4.180251 4.582352 4.319491 3.499399 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729709 3.991278 4.939999 5.002707 4.066433 36 H 7.256270 8.304995 9.582298 9.978375 9.131670 37 H 8.384837 9.229303 10.591903 11.206382 10.530417 38 H 10.111558 10.739036 12.125672 12.921169 12.414013 39 H 8.165598 8.256183 9.561241 10.672349 10.610097 40 H 5.882658 6.156903 7.513080 8.506366 8.316608 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884758 4.166899 5.139754 5.204257 4.243260 45 H 3.452382 4.429401 5.663512 6.124897 5.460411 46 H 3.367296 3.678296 4.788378 5.529357 5.330209 47 H 4.012334 4.694844 5.621112 5.981807 5.465588 48 H 2.673331 3.130680 3.898241 4.278010 3.953335 31 32 33 34 35 31 C 0.000000 32 H 5.765060 0.000000 33 H 2.923746 4.161780 0.000000 34 H 4.428956 5.334710 5.232345 0.000000 35 H 2.809100 7.021325 4.432163 3.504575 0.000000 36 H 7.770865 9.369070 8.079027 5.293840 5.189718 37 H 9.150065 9.530343 9.187126 5.767125 6.830593 38 H 11.056213 10.482823 10.976205 7.137429 8.952041 39 H 9.440850 8.336170 9.793507 5.012668 8.070628 40 H 7.102155 7.108023 7.730247 2.716202 5.607878 41 H 3.368908 4.894412 4.872192 3.168253 4.475987 42 H 3.388129 6.874934 5.084846 6.928550 6.007208 43 H 2.136695 6.994564 3.768601 6.552640 4.549411 44 H 2.963525 5.171016 2.558610 3.554018 2.463538 45 H 4.145790 4.704933 3.727206 2.415844 3.244870 46 H 4.338615 7.416757 6.383728 2.593182 3.061133 47 H 4.487506 8.574187 6.704170 3.870358 2.512361 48 H 3.169658 7.585854 5.750040 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796940 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928785 10.237822 7.437201 5.490285 42 H 11.039700 12.288916 13.997011 11.662164 9.535601 43 H 9.619777 11.152341 13.138351 11.558961 9.227511 44 H 5.561306 6.821801 8.794879 8.040368 5.806801 45 H 4.831766 5.590720 7.306866 6.367422 4.283742 46 H 5.850438 6.833829 8.405833 6.368476 4.053226 47 H 5.452658 6.920064 8.816278 7.554342 5.194639 48 H 6.739177 8.085937 9.891294 8.070155 5.696596 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629430 6.213109 4.703871 0.000000 45 H 4.471332 7.182260 6.132864 1.771421 0.000000 46 H 3.473681 6.490514 6.182865 4.678262 4.364260 47 H 4.832819 6.898151 6.074269 4.791014 4.919628 48 H 3.438900 5.178072 4.689222 4.427453 4.788094 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696895 0.0645943 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 3124.7385293718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2200 1094. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 0.000000675 0.000000210 0.000001680 2 9 -0.000001165 0.000000434 0.000001398 3 9 -0.000002945 0.000000287 -0.000001073 4 8 -0.000000593 0.000000102 -0.000000521 5 7 -0.000000009 -0.000000270 0.000000025 6 7 -0.000000155 -0.000000208 -0.000001007 7 7 -0.000000102 -0.000000232 -0.000000563 8 7 0.000000437 0.000000017 0.000000360 9 7 0.000003163 -0.000000869 -0.000002209 10 6 0.000000086 0.000000044 -0.000001172 11 6 -0.000000261 0.000000099 -0.000000032 12 6 0.000000188 0.000000141 0.000000276 13 6 -0.000000630 0.000000092 0.000000139 14 6 -0.000000525 0.000000298 0.000000878 15 6 -0.000001274 0.000000391 0.000000788 16 6 0.000000160 0.000000081 0.000001004 17 6 0.000001325 -0.000000005 0.000001316 18 6 0.000001128 -0.000000084 0.000000412 19 6 0.000002827 -0.000000982 -0.000001674 20 6 0.000001553 -0.000000284 -0.000000055 21 6 0.000002303 -0.000000377 0.000000141 22 6 0.000002699 -0.000000527 -0.000000465 23 6 0.000002422 -0.000000558 -0.000001199 24 6 0.000001670 -0.000000528 -0.000001305 25 6 0.000001282 -0.000000388 -0.000000813 26 6 -0.000001297 0.000000250 0.000000249 27 6 -0.000001819 0.000000213 -0.000000504 28 6 -0.000002545 0.000000350 -0.000000391 29 6 -0.000002670 0.000000449 0.000000120 30 6 -0.000002230 0.000000536 0.000000798 31 6 -0.000001479 0.000000407 0.000000772 32 1 0.000000073 -0.000000341 -0.000001717 33 1 -0.000000447 0.000000211 0.000000518 34 1 -0.000000165 -0.000000086 -0.000000461 35 1 -0.000000691 0.000000392 0.000001375 36 1 0.000001836 0.000000013 0.000001557 37 1 0.000002556 -0.000000292 0.000000655 38 1 0.000003285 -0.000000612 -0.000000314 39 1 0.000001438 -0.000000604 -0.000001890 40 1 0.000000700 -0.000000280 -0.000000904 41 1 -0.000001705 0.000000129 -0.000000867 42 1 -0.000003213 0.000000578 0.000000128 43 1 -0.000002364 0.000000652 0.000001252 44 1 0.000000065 0.000000147 0.000000908 45 1 0.000000570 -0.000000077 0.000000221 46 1 -0.000001173 0.000000234 0.000000219 47 1 -0.000001207 0.000000420 0.000001197 48 1 -0.000001774 0.000000430 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 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 0.000000221 RMS 0.000000038 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 36 DE= 3.91D-11 DEPred=-3.23D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00223 0.00330 0.00388 0.00639 Eigenvalues --- 0.00842 0.00982 0.01116 0.01285 0.01641 Eigenvalues --- 0.01687 0.01818 0.01919 0.02047 0.02050 Eigenvalues --- 0.02113 0.02122 0.02131 0.02165 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02231 Eigenvalues --- 0.02244 0.02244 0.02259 0.02274 0.02383 Eigenvalues --- 0.02399 0.02574 0.03448 0.04294 0.04585 Eigenvalues --- 0.04847 0.05230 0.05407 0.05524 0.05623 Eigenvalues --- 0.05631 0.05909 0.06337 0.06867 0.07178 Eigenvalues --- 0.07471 0.08160 0.08482 0.09691 0.12554 Eigenvalues --- 0.15131 0.15685 0.15875 0.15944 0.15978 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16022 0.16076 0.16150 0.16371 0.17188 Eigenvalues --- 0.19280 0.19567 0.20404 0.21818 0.22084 Eigenvalues --- 0.22491 0.22908 0.23437 0.23681 0.23877 Eigenvalues --- 0.24182 0.24652 0.24713 0.24970 0.24997 Eigenvalues --- 0.25009 0.25165 0.25626 0.25929 0.27337 Eigenvalues --- 0.29475 0.29882 0.30758 0.31733 0.31770 Eigenvalues --- 0.33270 0.33809 0.34428 0.34466 0.34532 Eigenvalues --- 0.34622 0.34796 0.34935 0.35254 0.35396 Eigenvalues --- 0.35445 0.35457 0.35492 0.35530 0.35626 Eigenvalues --- 0.35929 0.35961 0.36169 0.36731 0.38846 Eigenvalues --- 0.40139 0.41469 0.41625 0.42313 0.43059 Eigenvalues --- 0.43606 0.44506 0.45268 0.45726 0.45996 Eigenvalues --- 0.46537 0.46676 0.46981 0.47166 0.47693 Eigenvalues --- 0.48000 0.49002 0.49744 0.51233 0.52435 Eigenvalues --- 0.52565 0.52995 0.54855 0.55525 0.59644 Eigenvalues --- 0.63345 0.66773 1.22558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.40502915D-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= 1.68766665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001183 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76185 -0.00000 0.00000 -0.00001 -0.00001 0.76184 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47384 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00001 -0.00001 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00001 -0.00001 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00001 -0.00001 -0.82821 D33 -2.95485 -0.00000 0.00000 -0.00001 -0.00001 -2.95487 D34 -0.84282 -0.00000 0.00000 -0.00001 -0.00001 -0.84283 D35 1.27621 0.00000 0.00000 -0.00001 -0.00001 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00001 -0.00001 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00001 -0.00001 1.23784 D38 -2.92631 0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99412 0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 -0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00584 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13606 -0.00000 0.00000 -0.00000 -0.00000 -0.13606 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12761 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.946750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889989 8.119647 6.736499 2 9 0 -1.797680 10.945874 2.997543 3 9 0 2.390510 9.338959 -0.058562 4 8 0 1.183784 8.321250 4.467298 5 7 0 1.089596 11.288343 4.951497 6 7 0 2.380304 11.056149 5.306942 7 7 0 2.207955 12.979237 4.100052 8 7 0 -0.464178 7.306557 6.529531 9 7 0 3.547514 3.961808 12.095193 10 6 0 2.998409 12.101587 4.772873 11 6 0 1.013084 12.426438 4.230394 12 6 0 0.044735 10.325493 5.218949 13 6 0 0.056096 9.132836 4.226554 14 6 0 -1.258610 8.306154 4.409905 15 6 0 -1.273475 7.082553 3.494814 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156260 7.391112 8.101587 18 6 0 -0.861794 7.022198 7.818942 19 6 0 2.795912 4.484104 11.367614 20 6 0 0.073526 6.373562 8.739148 21 6 0 -0.236119 6.214706 10.099585 22 6 0 0.649545 5.596021 10.963728 23 6 0 1.879984 5.119892 10.482091 24 6 0 2.202351 5.275849 9.125381 25 6 0 1.306846 5.895414 8.269760 26 6 0 0.171273 9.633479 2.796607 27 6 0 1.243888 9.246869 1.991605 28 6 0 1.344324 9.730053 0.695735 29 6 0 0.411939 10.598506 0.148763 30 6 0 -0.658593 10.996627 0.942509 31 6 0 -0.756397 10.512123 2.236404 32 1 0 4.065644 12.236309 4.884304 33 1 0 0.076033 12.806612 3.845956 34 1 0 1.023087 7.875891 5.318508 35 1 0 -2.099675 8.957345 4.151950 36 1 0 -2.712870 7.262602 9.018675 37 1 0 -1.176803 6.588290 10.491734 38 1 0 0.400918 5.480824 12.013239 39 1 0 3.152190 4.908338 8.751786 40 1 0 1.554225 6.010531 7.220108 41 1 0 1.994660 8.573245 2.384644 42 1 0 0.525782 10.954942 -0.868326 43 1 0 -1.413911 11.680523 0.572678 44 1 0 -0.909041 10.855430 5.176008 45 1 0 0.183108 9.947466 6.234661 46 1 0 -0.412214 6.443209 3.702361 47 1 0 -2.183662 6.497909 3.645906 48 1 0 -1.231985 7.385326 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391100 3.503082 5.531108 3.007817 0.000000 6 N 6.200216 4.775044 5.633603 3.101022 1.358744 7 N 7.520340 4.625496 5.529830 4.783371 2.198820 8 N 2.566809 5.243834 7.462095 2.828106 4.556207 9 N 9.351186 12.653676 13.340396 9.098173 10.523872 10 C 7.374613 5.243086 5.598608 4.204425 2.082509 11 C 6.329533 3.407695 5.461224 4.115560 1.349483 12 C 3.972571 2.951951 5.859013 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041954 5.860883 2.443115 3.834167 15 C 3.767917 3.930307 5.580558 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970484 4.317481 17 C 1.712480 6.230263 9.542287 5.022858 5.970515 18 C 2.547479 6.286255 8.831757 4.135873 5.498196 19 C 8.184979 11.528818 12.421411 8.058350 9.506616 20 C 3.980181 7.574528 9.568787 4.824403 6.287588 21 C 4.688516 8.675335 10.947515 6.178698 7.348614 22 C 6.063535 9.903027 11.769937 7.065118 8.291146 23 C 6.766138 10.172794 11.365145 6.849169 8.322377 24 C 6.302846 9.257420 10.044355 5.657710 7.403352 25 C 4.991145 7.933568 9.077074 4.512045 6.335752 26 C 5.213997 2.374770 3.628187 2.353366 2.868003 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029291 4.539236 29 C 7.774685 3.621964 2.354609 4.942811 4.899116 30 C 6.842986 2.350162 3.612067 4.793342 4.383292 31 C 5.525126 1.360788 4.067702 3.679825 3.373712 32 H 8.292067 6.293144 5.969308 4.879212 3.124103 33 H 6.254612 2.773618 5.711977 4.661722 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432776 35 H 2.829528 2.319074 6.167317 3.359339 4.030418 36 H 2.444223 7.117450 10.618473 6.084380 6.870755 37 H 4.402483 8.691199 11.471733 6.698460 7.610604 38 H 6.755549 10.769558 12.828564 8.100749 9.168956 39 H 7.133149 9.698679 9.891046 5.820604 7.707202 40 H 4.943004 7.309100 8.047164 3.613117 5.763487 41 H 6.557758 4.515181 2.590805 2.249104 3.844429 42 H 8.805666 4.510377 2.596985 5.986500 5.856567 43 H 7.269892 2.562607 4.511652 5.762013 5.059190 44 H 3.720726 2.354479 6.370827 3.362180 2.057271 45 H 3.610636 3.924191 6.696832 2.601827 2.065474 46 H 4.260963 4.763431 5.512274 2.580576 5.224088 47 H 3.560996 4.511512 6.535877 3.916497 5.947019 48 H 4.658545 3.647247 4.817550 3.286352 5.186905 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862638 6.724728 0.000000 9 N 9.887993 12.125623 7.632667 0.000000 10 C 1.326734 1.359329 6.169900 10.962385 0.000000 11 C 2.214935 1.322987 5.803578 11.829132 2.083586 12 C 2.448772 3.601917 3.330254 10.002433 3.475296 13 C 3.204422 4.409230 2.984909 10.042161 4.215348 14 C 4.648532 5.826730 2.474497 10.051658 5.714829 15 C 5.694153 6.874413 3.148754 10.341543 6.713653 16 C 4.973398 6.488397 1.307174 8.894328 6.195678 17 C 6.467067 8.141609 2.311201 7.761575 7.735601 18 C 5.752748 7.664190 1.378963 6.862530 7.069646 19 C 8.949651 11.195107 6.480854 1.169218 10.077582 20 C 6.247230 8.349367 2.458050 5.398906 7.556225 21 C 7.297580 9.366257 3.740245 4.834654 8.572712 22 C 8.050326 10.200518 4.881435 3.514127 9.282577 23 C 7.891238 10.129525 5.089138 2.593052 9.087909 24 C 6.929936 9.197617 4.239409 3.515103 8.134416 25 C 6.046801 8.269161 2.855915 4.836668 7.321625 26 C 3.633950 4.128092 4.444444 11.403094 4.241448 27 C 3.944160 4.393807 5.222554 11.632758 4.354676 28 C 4.908668 4.784604 6.570935 12.964349 4.998323 29 C 5.539919 4.950378 7.233167 14.021226 5.507402 30 C 5.318526 4.702970 6.698450 13.840606 5.409833 31 C 4.423015 4.283365 5.365817 12.594682 4.801941 32 H 2.100421 2.148954 6.894093 10.987845 1.081461 33 H 3.241646 2.153940 6.143615 12.582991 3.145874 34 H 3.457777 5.378912 2.000668 8.222909 4.696395 35 H 5.080276 5.893555 3.324582 10.951769 6.021816 36 H 7.355840 9.004848 3.354755 7.717034 8.605888 37 H 7.713421 9.651653 4.089352 5.638143 8.974086 38 H 8.942966 11.050344 5.844035 3.495024 10.149106 39 H 7.089312 9.363206 4.875243 3.497224 8.221814 40 H 5.459018 7.663222 2.496103 5.651276 6.721278 41 H 3.854006 4.732958 4.983018 10.861467 4.377253 42 H 6.448522 5.622478 8.307769 15.036210 6.265126 43 H 6.099112 5.219860 7.451018 14.729652 6.106349 44 H 3.298063 3.922232 3.824190 10.735829 4.121115 45 H 2.630117 4.224713 2.735018 9.027356 3.834447 46 H 5.626016 7.052880 2.956512 9.606062 6.692951 47 H 6.660809 7.842204 3.453380 10.519917 7.715252 48 H 5.891707 6.772225 4.156459 11.299703 6.749567 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429819 1.551583 0.000000 14 C 4.708456 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395306 2.910389 2.514891 1.500274 2.483938 17 C 7.098266 4.665252 4.789989 3.907889 4.700732 18 C 6.752677 4.300409 4.266446 3.664361 4.344101 19 C 10.825851 8.916102 8.950533 8.913862 9.235412 20 C 7.605849 5.292484 5.289366 4.924616 5.460781 21 C 8.636755 6.387336 6.564554 6.147529 6.741830 22 C 9.598153 7.465667 7.632218 7.344282 7.854455 23 C 9.655094 7.626734 7.652582 7.541517 7.913178 24 C 8.746781 6.739022 6.594032 6.587618 6.859216 25 C 7.684859 5.525032 5.328489 5.224148 5.555850 26 C 3.250386 2.522427 1.519427 2.531617 3.013638 27 C 3.895523 3.607928 2.533544 3.604942 3.644313 28 C 4.458030 4.743727 3.805638 4.753715 4.658000 29 C 4.512474 5.090792 4.347780 5.118880 5.137956 30 C 3.955888 4.385549 3.843104 4.429616 4.712994 31 C 3.282021 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112794 6.634671 7.549708 33 H 1.081845 2.835850 3.693493 4.727942 5.891462 34 H 4.678843 2.639628 1.925447 2.493357 3.038000 35 H 4.661548 2.758408 2.164188 1.094523 2.151575 36 H 7.967155 5.605676 5.842034 4.944152 5.711157 37 H 8.836513 6.577318 6.873663 6.320317 7.015023 38 H 10.449353 8.352248 8.607471 8.279324 8.827950 39 H 9.029983 7.175150 6.921698 7.060612 7.207599 40 H 7.098950 4.990200 4.577613 4.591206 4.798223 41 H 4.383764 3.860812 2.731997 3.841456 3.759701 42 H 5.329138 6.138610 5.431250 6.169267 6.104892 43 H 4.452592 5.054858 4.690676 5.112220 5.449764 44 H 2.656466 1.091955 2.190955 2.684757 4.146544 45 H 3.294124 1.092576 2.170771 2.846435 4.223283 46 H 6.173275 4.192967 2.779961 2.165080 1.092524 47 H 6.760788 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234411 6.583381 10.630251 7.426639 28 C 6.122747 8.518883 7.933442 11.979820 8.807806 29 C 6.565251 8.951560 8.558271 12.997378 9.579111 30 C 5.852583 8.154455 7.944980 12.768296 9.093751 31 C 4.508963 6.789750 6.584483 11.503691 7.752557 32 H 7.061922 8.516979 7.751045 10.185392 8.072709 33 H 5.515823 7.240247 7.079801 11.542843 8.082541 34 H 2.491920 4.253091 3.245572 7.158128 3.854793 35 H 2.115619 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332193 9.902364 6.993502 42 H 7.629356 10.017663 9.636414 14.026527 10.653503 43 H 6.493649 8.696815 8.632101 13.639710 9.852286 44 H 3.085721 4.702772 4.656286 9.625822 5.809349 45 H 2.637749 3.936115 3.486970 7.938657 4.365461 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544409 4.408678 9.406187 5.572385 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123139 9.075176 7.947804 6.724438 27 C 8.782014 9.704685 9.461760 8.220609 7.116983 28 C 10.163063 11.090744 10.831125 9.572621 8.489506 29 C 10.892958 11.918253 11.787621 10.588480 9.427116 30 C 10.339115 11.458735 11.488429 10.386130 9.141878 31 C 8.975974 10.114886 10.198922 9.144986 7.872253 32 H 9.053399 9.629255 9.314275 8.361017 7.699301 33 H 9.091675 10.148114 10.313980 9.439595 8.297567 34 H 5.215729 6.099659 5.915436 4.758483 3.565487 35 H 6.809499 8.078182 8.404428 7.536302 6.159234 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370149 9.180080 8.803831 7.506896 6.502189 42 H 11.972694 12.989644 12.834081 11.616246 10.474422 43 H 11.046461 12.216911 12.332399 11.280334 10.005752 44 H 6.799320 7.974225 8.296358 7.510661 6.251657 45 H 5.389516 6.443346 6.650226 5.853000 4.671567 46 H 6.403725 7.387320 7.278054 6.132522 4.910843 47 H 6.747081 7.898796 8.071281 7.124268 5.824661 48 H 7.806997 8.905295 8.910977 7.801742 6.526032 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128287 5.026606 5.588472 6.201396 6.276383 33 H 3.343498 4.180224 4.582322 4.319468 3.499390 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729710 3.991281 4.940002 5.002711 4.066436 36 H 7.256271 8.304995 9.582299 9.978377 9.131673 37 H 8.384836 9.229300 10.591901 11.206382 10.530417 38 H 10.111557 10.739033 12.125669 12.921167 12.414013 39 H 8.165597 8.256180 9.561238 10.672347 10.610096 40 H 5.882659 6.156902 7.513078 8.506365 8.316608 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884752 4.166892 5.139744 5.204247 4.243251 45 H 3.452382 4.429403 5.663514 6.124897 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330207 47 H 4.012334 4.694847 5.621116 5.981809 5.465588 48 H 2.673331 3.130685 3.898245 4.278012 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765091 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334692 5.232336 0.000000 35 H 2.809101 7.021333 4.432178 3.504574 0.000000 36 H 7.770867 9.369047 8.079050 5.293838 5.189718 37 H 9.150065 9.530302 9.187138 5.767122 6.830592 38 H 11.056213 10.482772 10.976212 7.137426 8.952040 39 H 9.440851 8.336125 9.793500 5.012668 8.070628 40 H 7.102156 7.107990 7.730244 2.716203 5.607878 41 H 3.368908 4.894417 4.872162 3.168252 4.475990 42 H 3.388129 6.874975 5.084822 6.928549 6.007212 43 H 2.136695 6.994608 3.768601 6.552640 4.549413 44 H 2.963517 5.171016 2.558617 3.554023 2.463541 45 H 4.145789 4.704929 3.727210 2.415848 3.244861 46 H 4.338612 7.416753 6.383722 2.593183 3.061133 47 H 4.487504 8.574188 6.704176 3.870358 2.512361 48 H 3.169655 7.585865 5.750036 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237818 7.437198 5.490282 42 H 11.039702 12.288915 13.997010 11.662161 9.535600 43 H 9.619781 11.152342 13.138352 11.558961 9.227512 44 H 5.561322 6.821813 8.794891 8.040379 5.806812 45 H 4.831761 5.590715 7.306866 6.367431 4.283751 46 H 5.850437 6.833830 8.405834 6.368477 4.053226 47 H 5.452657 6.920065 8.816279 7.554341 5.194638 48 H 6.739176 8.085938 9.891295 8.070156 5.696597 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629424 6.213099 4.703862 0.000000 45 H 4.471335 7.182260 6.132863 1.771421 0.000000 46 H 3.473683 6.490513 6.182862 4.678266 4.364260 47 H 4.832823 6.898153 6.074268 4.791019 4.919623 48 H 3.438907 5.178074 4.689219 4.427452 4.788092 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418586 0.0696896 0.0645943 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 3124.7384262092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000006 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2406 617. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 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 0.000000704 0.000000240 0.000001695 2 9 -0.000001091 0.000000494 0.000001382 3 9 -0.000002953 0.000000291 -0.000001057 4 8 -0.000000588 0.000000046 -0.000000492 5 7 0.000000199 -0.000000166 -0.000000139 6 7 0.000000032 -0.000000186 -0.000000776 7 7 -0.000000334 -0.000000103 -0.000000550 8 7 0.000000446 -0.000000021 0.000000325 9 7 0.000003198 -0.000001022 -0.000002152 10 6 0.000000017 -0.000000185 -0.000001271 11 6 -0.000000317 0.000000173 -0.000000076 12 6 0.000000066 0.000000129 0.000000304 13 6 -0.000000603 0.000000067 0.000000186 14 6 -0.000000599 0.000000283 0.000000876 15 6 -0.000001255 0.000000361 0.000000756 16 6 0.000000079 0.000000159 0.000000905 17 6 0.000001320 -0.000000013 0.000001280 18 6 0.000001147 -0.000000078 0.000000542 19 6 0.000002630 -0.000000588 -0.000001913 20 6 0.000001594 -0.000000282 -0.000000048 21 6 0.000002314 -0.000000382 0.000000140 22 6 0.000002822 -0.000000591 -0.000000480 23 6 0.000002480 -0.000000712 -0.000001122 24 6 0.000001639 -0.000000558 -0.000001196 25 6 0.000001310 -0.000000391 -0.000000763 26 6 -0.000001375 0.000000291 0.000000219 27 6 -0.000001790 0.000000219 -0.000000487 28 6 -0.000002482 0.000000330 -0.000000428 29 6 -0.000002731 0.000000489 0.000000156 30 6 -0.000002222 0.000000529 0.000000769 31 6 -0.000001541 0.000000406 0.000000762 32 1 0.000000073 -0.000000352 -0.000001715 33 1 -0.000000429 0.000000138 0.000000545 34 1 -0.000000134 -0.000000080 -0.000000430 35 1 -0.000000667 0.000000364 0.000001380 36 1 0.000001821 -0.000000012 0.000001567 37 1 0.000002554 -0.000000301 0.000000646 38 1 0.000003269 -0.000000604 -0.000000342 39 1 0.000001402 -0.000000588 -0.000001896 40 1 0.000000698 -0.000000288 -0.000000909 41 1 -0.000001692 0.000000117 -0.000000898 42 1 -0.000003216 0.000000571 0.000000125 43 1 -0.000002351 0.000000637 0.000001257 44 1 0.000000118 0.000000128 0.000000933 45 1 0.000000589 -0.000000061 0.000000232 46 1 -0.000001176 0.000000235 0.000000215 47 1 -0.000001200 0.000000430 0.000001193 48 1 -0.000001777 0.000000438 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 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 0.000000263 RMS 0.000000037 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 37 DE= -5.91D-12 DEPred=-2.95D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00220 0.00330 0.00384 0.00633 Eigenvalues --- 0.00839 0.00977 0.01118 0.01286 0.01642 Eigenvalues --- 0.01685 0.01819 0.01919 0.02047 0.02049 Eigenvalues --- 0.02112 0.02122 0.02131 0.02164 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02231 Eigenvalues --- 0.02244 0.02244 0.02259 0.02275 0.02386 Eigenvalues --- 0.02399 0.02576 0.03444 0.04282 0.04588 Eigenvalues --- 0.04855 0.05232 0.05413 0.05522 0.05624 Eigenvalues --- 0.05630 0.05905 0.06271 0.06886 0.07182 Eigenvalues --- 0.07476 0.08139 0.08490 0.09692 0.12551 Eigenvalues --- 0.15127 0.15684 0.15876 0.15944 0.15977 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16022 0.16078 0.16156 0.16368 0.17178 Eigenvalues --- 0.19290 0.19542 0.20321 0.21808 0.22082 Eigenvalues --- 0.22490 0.22909 0.23441 0.23677 0.23904 Eigenvalues --- 0.24190 0.24655 0.24734 0.24970 0.25000 Eigenvalues --- 0.25012 0.25164 0.25635 0.25917 0.27398 Eigenvalues --- 0.29480 0.29859 0.30791 0.31733 0.31802 Eigenvalues --- 0.33266 0.33777 0.34430 0.34466 0.34533 Eigenvalues --- 0.34626 0.34792 0.34939 0.35253 0.35396 Eigenvalues --- 0.35444 0.35458 0.35492 0.35530 0.35617 Eigenvalues --- 0.35933 0.35970 0.36161 0.36729 0.38846 Eigenvalues --- 0.40211 0.41471 0.41612 0.42314 0.43095 Eigenvalues --- 0.43625 0.44515 0.45271 0.45741 0.46018 Eigenvalues --- 0.46524 0.46677 0.46989 0.47167 0.47692 Eigenvalues --- 0.47999 0.49021 0.49743 0.51298 0.52370 Eigenvalues --- 0.52554 0.53002 0.54883 0.55530 0.59863 Eigenvalues --- 0.63362 0.66799 1.22555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.47654654D-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= 1.72907842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001476 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76184 0.00000 0.00000 0.00001 0.00001 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47384 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00001 0.00001 -0.82820 D33 -2.95487 0.00000 0.00000 0.00001 0.00001 -2.95485 D34 -0.84283 0.00000 0.00000 0.00001 0.00001 -0.84281 D35 1.27620 0.00000 0.00000 0.00001 0.00001 1.27621 D36 -0.87420 0.00000 0.00000 0.00001 0.00001 -0.87418 D37 1.23784 0.00000 0.00000 0.00001 0.00001 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13606 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.851076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889984 8.119654 6.736500 2 9 0 -1.797666 10.945881 2.997551 3 9 0 2.390509 9.338951 -0.058564 4 8 0 1.183790 8.321246 4.467299 5 7 0 1.089593 11.288349 4.951491 6 7 0 2.380310 11.056163 5.306911 7 7 0 2.207924 12.979258 4.100038 8 7 0 -0.464176 7.306555 6.529533 9 7 0 3.547501 3.961792 12.095196 10 6 0 2.998398 12.101608 4.772837 11 6 0 1.013059 12.426449 4.230398 12 6 0 0.044744 10.325490 5.218954 13 6 0 0.056103 9.132834 4.226557 14 6 0 -1.258604 8.306154 4.409906 15 6 0 -1.273470 7.082553 3.494816 16 6 0 -1.413321 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795903 4.484092 11.367617 20 6 0 0.073525 6.373559 8.739150 21 6 0 -0.236121 6.214706 10.099588 22 6 0 0.649540 5.596018 10.963731 23 6 0 1.879977 5.119883 10.482094 24 6 0 2.202344 5.275837 9.125384 25 6 0 1.306842 5.895404 8.269763 26 6 0 0.171281 9.633478 2.796610 27 6 0 1.243891 9.246865 1.991606 28 6 0 1.344326 9.730048 0.695735 29 6 0 0.411944 10.598505 0.148766 30 6 0 -0.658584 10.996630 0.942514 31 6 0 -0.756387 10.512127 2.236409 32 1 0 4.065633 12.236337 4.884249 33 1 0 0.075998 12.806619 3.845981 34 1 0 1.023092 7.875886 5.318509 35 1 0 -2.099668 8.957345 4.151950 36 1 0 -2.712868 7.262609 9.018677 37 1 0 -1.176804 6.588294 10.491737 38 1 0 0.400913 5.480823 12.013242 39 1 0 3.152182 4.908321 8.751789 40 1 0 1.554222 6.010520 7.220111 41 1 0 1.994662 8.573237 2.384642 42 1 0 0.525786 10.954942 -0.868324 43 1 0 -1.413900 11.680530 0.572686 44 1 0 -0.909036 10.855420 5.176024 45 1 0 0.183130 9.947462 6.234663 46 1 0 -0.412209 6.443207 3.702364 47 1 0 -2.183657 6.497910 3.645907 48 1 0 -1.231978 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391096 3.503061 5.531111 3.007826 0.000000 6 N 6.200226 4.775018 5.633582 3.101028 1.358744 7 N 7.520329 4.625457 5.529841 4.783388 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556215 9 N 9.351185 12.653675 13.340404 9.098175 10.523891 10 C 7.374616 5.243050 5.598592 4.204437 2.082508 11 C 6.329516 3.407664 5.461246 4.115576 1.349483 12 C 3.972567 2.951947 5.859016 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860880 2.443115 3.834166 15 C 3.767920 3.930314 5.580554 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317482 17 C 1.712480 6.230260 9.542287 5.022859 5.970518 18 C 2.547479 6.286253 8.831758 4.135875 5.498203 19 C 8.184978 11.528816 12.421418 8.058353 9.506634 20 C 3.980181 7.574526 9.568790 4.824405 6.287600 21 C 4.688515 8.675331 10.947517 6.178700 7.348624 22 C 6.063535 9.903024 11.769941 7.065120 8.291159 23 C 6.766138 10.172792 11.365150 6.849172 8.322394 24 C 6.302846 9.257420 10.044362 5.657714 7.403371 25 C 4.991145 7.933568 9.077080 4.512048 6.335770 26 C 5.213995 2.374770 3.628187 2.353366 2.867998 27 C 6.393243 3.626246 2.350831 2.643755 3.598943 28 C 7.550735 4.080285 1.347747 4.029291 4.539234 29 C 7.774681 3.621964 2.354609 4.942811 4.899108 30 C 6.842983 2.350162 3.612067 4.793343 4.383277 31 C 5.525123 1.360788 4.067702 3.679825 3.373697 32 H 8.292076 6.293107 5.969279 4.879222 3.124103 33 H 6.254582 2.773589 5.712018 4.661739 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432788 35 H 2.829528 2.319077 6.167312 3.359339 4.030413 36 H 2.444223 7.117446 10.618472 6.084381 6.870756 37 H 4.402483 8.691194 11.471734 6.698461 7.610611 38 H 6.755549 10.769554 12.828567 8.100750 9.168968 39 H 7.133149 9.698680 9.891054 5.820608 7.707224 40 H 4.943004 7.309101 8.047169 3.613122 5.763506 41 H 6.557757 4.515181 2.590805 2.249105 3.844438 42 H 8.805662 4.510377 2.596985 5.986501 5.856559 43 H 7.269888 2.562607 4.511652 5.762013 5.059172 44 H 3.720706 2.354483 6.370839 3.362179 2.057270 45 H 3.610644 3.924194 6.696829 2.601821 2.065475 46 H 4.260965 4.763437 5.512272 2.580575 5.224091 47 H 3.561000 4.511519 6.535871 3.916496 5.947018 48 H 4.658547 3.647256 4.817544 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862660 6.724740 0.000000 9 N 9.888036 12.125664 7.632667 0.000000 10 C 1.326734 1.359329 6.169921 10.962439 0.000000 11 C 2.214936 1.322987 5.803582 11.829154 2.083586 12 C 2.448772 3.601917 3.330253 10.002434 3.475296 13 C 3.204418 4.409231 2.984910 10.042163 4.215345 14 C 4.648533 5.826726 2.474496 10.051658 5.714827 15 C 5.694153 6.874411 3.148753 10.341541 6.713650 16 C 4.973410 6.488397 1.307174 8.894328 6.195687 17 C 6.467088 8.141610 2.311201 7.761574 7.735617 18 C 5.752774 7.664201 1.378963 6.862529 7.069670 19 C 8.949692 11.195145 6.480854 1.169218 10.077632 20 C 6.247263 8.349388 2.458050 5.398906 7.556260 21 C 7.297614 9.366276 3.740245 4.834653 8.572747 22 C 8.050364 10.200543 4.881435 3.514127 9.282618 23 C 7.891278 10.129559 5.089138 2.593051 9.087957 24 C 6.929977 9.197654 4.239409 3.515103 8.134465 25 C 6.046838 8.269192 2.855915 4.836668 7.321667 26 C 3.633931 4.128085 4.444445 11.403097 4.241430 27 C 3.944142 4.393814 5.222555 11.632763 4.354664 28 C 4.908644 4.784604 6.570936 12.964354 4.998300 29 C 5.539889 4.950361 7.233167 14.021230 5.507367 30 C 5.318495 4.702939 6.698450 13.840608 5.409793 31 C 4.422988 4.283339 5.365817 12.594683 4.801908 32 H 2.100421 2.148954 6.894120 10.987917 1.081461 33 H 3.241646 2.153940 6.143610 12.582999 3.145874 34 H 3.457794 5.378932 2.000671 8.222911 4.696415 35 H 5.080273 5.893541 3.324582 10.951769 6.021807 36 H 7.355863 9.004847 3.354755 7.717033 8.605906 37 H 7.713451 9.651664 4.089352 5.638143 8.974115 38 H 8.943003 11.050367 5.844034 3.495024 10.149147 39 H 7.089353 9.363249 4.875243 3.497223 8.221866 40 H 5.459054 7.663256 2.496104 5.651275 6.721320 41 H 3.853998 4.732978 4.983020 10.861473 4.377255 42 H 6.448490 5.622460 8.307769 15.036215 6.265089 43 H 6.099078 5.219820 7.451018 14.729653 6.106304 44 H 3.298064 3.922229 3.824177 10.735818 4.121114 45 H 2.630122 4.224714 2.735021 9.027352 3.834450 46 H 5.626019 7.052886 2.956510 9.606058 6.692955 47 H 6.660811 7.842200 3.453378 10.519913 7.715251 48 H 5.891699 6.772219 4.156458 11.299700 6.749557 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708451 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910387 2.514891 1.500274 2.483938 17 C 7.098257 4.665248 4.789989 3.907889 4.700732 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825870 8.916101 8.950533 8.913861 9.235410 20 C 7.605856 5.292482 5.289367 4.924616 5.460780 21 C 8.636758 6.387333 6.564553 6.147528 6.741830 22 C 9.598162 7.465664 7.632218 7.344281 7.854454 23 C 9.655110 7.626733 7.652583 7.541517 7.913176 24 C 8.746802 6.739023 6.594034 6.587619 6.859213 25 C 7.684876 5.525033 5.328491 5.224148 5.555848 26 C 3.250389 2.522428 1.519427 2.531617 3.013638 27 C 3.895540 3.607931 2.533545 3.604940 3.644310 28 C 4.458044 4.743730 3.805638 4.753713 4.657998 29 C 4.512476 5.090793 4.347780 5.118879 5.137956 30 C 3.955876 4.385549 3.843104 4.429616 4.712996 31 C 3.282006 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112790 6.634670 7.549705 33 H 1.081845 2.835848 3.693498 4.727934 5.891461 34 H 4.678858 2.639628 1.925447 2.493357 3.037998 35 H 4.661534 2.758409 2.164188 1.094523 2.151575 36 H 7.967144 5.605672 5.842034 4.944152 5.711158 37 H 8.836510 6.577313 6.873662 6.320316 7.015023 38 H 10.449359 8.352245 8.607470 8.279324 8.827949 39 H 9.030010 7.175153 6.921701 7.060612 7.207596 40 H 7.098971 4.990202 4.577616 4.591206 4.798220 41 H 4.383789 3.860815 2.731997 3.841454 3.759696 42 H 5.329140 6.138612 5.431250 6.169265 6.104892 43 H 4.452571 5.054858 4.690676 5.112220 5.449767 44 H 2.656462 1.091955 2.190955 2.684751 4.146541 45 H 3.294122 1.092576 2.170771 2.846441 4.223287 46 H 6.173281 4.192967 2.779962 2.165080 1.092524 47 H 6.760784 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951765 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872100 7.234411 6.583382 10.630256 7.426641 28 C 6.122746 8.518882 7.933443 11.979824 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852582 8.154453 7.944979 12.768297 9.093751 31 C 4.508962 6.789747 6.584482 11.503692 7.752557 32 H 7.061934 8.517004 7.751078 10.185459 8.072754 33 H 5.515809 7.240223 7.079789 11.542848 8.082535 34 H 2.491921 4.253093 3.245574 7.158130 3.854796 35 H 2.115619 4.249226 4.327121 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902370 6.993506 42 H 7.629354 10.017661 9.636413 14.026531 10.653505 43 H 6.493648 8.696812 8.632099 13.639711 9.852285 44 H 3.085707 4.702753 4.656269 9.625810 5.809334 45 H 2.637756 3.936120 3.486972 7.938652 4.365460 46 H 2.766987 4.826325 4.181338 8.537342 5.060632 47 H 2.708765 4.544411 4.408678 9.406183 5.572384 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075178 7.947808 6.724440 27 C 8.782016 9.704688 9.461764 8.220614 7.116987 28 C 10.163065 11.090747 10.831129 9.572626 8.489511 29 C 10.892958 11.918255 11.787624 10.588485 9.427120 30 C 10.339114 11.458734 11.488430 10.386133 9.141881 31 C 8.975972 10.114885 10.198922 9.144988 7.872255 32 H 9.053447 9.629311 9.314337 8.361079 7.699355 33 H 9.091663 10.148107 10.313983 9.439604 8.297573 34 H 5.215731 6.099661 5.915438 4.758486 3.565490 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370152 9.180084 8.803836 7.506902 6.502194 42 H 11.972695 12.989645 12.834084 11.616250 10.474425 43 H 11.046459 12.216910 12.332400 11.280336 10.005754 44 H 6.799303 7.974210 8.296346 7.510651 6.251647 45 H 5.389516 6.443344 6.650223 5.852997 4.671566 46 H 6.403724 7.387319 7.278051 6.132519 4.910840 47 H 6.747081 7.898795 8.071278 7.124264 5.824658 48 H 7.806996 8.905294 8.910975 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128265 5.026585 5.588438 6.201350 6.276335 33 H 3.343513 4.180255 4.582356 4.319493 3.499399 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002707 4.066434 36 H 7.256270 8.304995 9.582298 9.978375 9.131670 37 H 8.384835 9.229301 10.591901 11.206380 10.530415 38 H 10.111557 10.739035 12.125671 12.921168 12.414011 39 H 8.165601 8.256186 9.561245 10.672352 10.610100 40 H 5.882662 6.156907 7.513084 8.506370 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884760 4.166901 5.139756 5.204259 4.243262 45 H 3.452382 4.429400 5.663512 6.124897 5.460410 46 H 3.367296 3.678296 4.788378 5.529357 5.330210 47 H 4.012334 4.694843 5.621112 5.981808 5.465589 48 H 2.673331 3.130680 3.898241 4.278011 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765053 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334714 5.232347 0.000000 35 H 2.809100 7.021324 4.432160 3.504575 0.000000 36 H 7.770864 9.369074 8.079022 5.293840 5.189718 37 H 9.150063 9.530344 9.187119 5.767124 6.830592 38 H 11.056212 10.482828 10.976202 7.137428 8.952040 39 H 9.440854 8.336191 9.793517 5.012671 8.070628 40 H 7.102159 7.108041 7.730256 2.716206 5.607878 41 H 3.368908 4.894411 4.872197 3.168252 4.475986 42 H 3.388129 6.874924 5.084848 6.928549 6.007208 43 H 2.136695 6.994554 3.768598 6.552640 4.549411 44 H 2.963526 5.171016 2.558610 3.554018 2.463537 45 H 4.145790 4.704934 3.727206 2.415844 3.244872 46 H 4.338616 7.416757 6.383728 2.593180 3.061133 47 H 4.487507 8.574186 6.704169 3.870356 2.512361 48 H 3.169659 7.585853 5.750040 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928784 10.237822 7.437205 5.490288 42 H 11.039700 12.288913 13.997010 11.662167 9.535605 43 H 9.619777 11.152339 13.138350 11.558964 9.227515 44 H 5.561301 6.821793 8.794874 8.040371 5.806805 45 H 4.831767 5.590716 7.306864 6.367427 4.283749 46 H 5.850438 6.833830 8.405833 6.368473 4.053222 47 H 5.452658 6.920066 8.816278 7.554337 5.194634 48 H 6.739177 8.085938 9.891294 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629432 6.213112 4.703873 0.000000 45 H 4.471331 7.182259 6.132864 1.771421 0.000000 46 H 3.473679 6.490514 6.182866 4.678262 4.364260 47 H 4.832817 6.898152 6.074271 4.791013 4.919629 48 H 3.438899 5.178073 4.689224 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418592 0.0696895 0.0645943 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 3124.7385670320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000005 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2339 1271. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 0.000000633 0.000000210 0.000001703 2 9 -0.000001143 0.000000413 0.000001391 3 9 -0.000002928 0.000000288 -0.000001080 4 8 -0.000000591 0.000000050 -0.000000479 5 7 -0.000000006 -0.000000094 -0.000000059 6 7 -0.000000034 -0.000000233 -0.000001031 7 7 -0.000000156 -0.000000140 -0.000000636 8 7 0.000000408 0.000000012 0.000000356 9 7 0.000003153 -0.000000863 -0.000002212 10 6 0.000000063 -0.000000089 -0.000001063 11 6 -0.000000289 -0.000000015 0.000000021 12 6 0.000000157 0.000000087 0.000000321 13 6 -0.000000625 0.000000151 0.000000150 14 6 -0.000000555 0.000000285 0.000000858 15 6 -0.000001252 0.000000377 0.000000773 16 6 0.000000219 0.000000095 0.000000962 17 6 0.000001345 0.000000011 0.000001307 18 6 0.000001163 -0.000000109 0.000000443 19 6 0.000002943 -0.000001058 -0.000001585 20 6 0.000001548 -0.000000278 -0.000000060 21 6 0.000002294 -0.000000364 0.000000081 22 6 0.000002618 -0.000000491 -0.000000443 23 6 0.000002396 -0.000000547 -0.000001201 24 6 0.000001680 -0.000000508 -0.000001408 25 6 0.000001233 -0.000000351 -0.000000808 26 6 -0.000001301 0.000000245 0.000000211 27 6 -0.000001856 0.000000215 -0.000000431 28 6 -0.000002525 0.000000338 -0.000000408 29 6 -0.000002679 0.000000473 0.000000109 30 6 -0.000002249 0.000000534 0.000000816 31 6 -0.000001510 0.000000415 0.000000788 32 1 0.000000085 -0.000000329 -0.000001707 33 1 -0.000000428 0.000000227 0.000000519 34 1 -0.000000152 -0.000000065 -0.000000466 35 1 -0.000000685 0.000000391 0.000001378 36 1 0.000001830 0.000000009 0.000001558 37 1 0.000002566 -0.000000305 0.000000658 38 1 0.000003287 -0.000000619 -0.000000292 39 1 0.000001455 -0.000000613 -0.000001886 40 1 0.000000703 -0.000000288 -0.000000893 41 1 -0.000001694 0.000000123 -0.000000891 42 1 -0.000003216 0.000000573 0.000000118 43 1 -0.000002357 0.000000646 0.000001249 44 1 0.000000059 0.000000162 0.000000891 45 1 0.000000564 -0.000000068 0.000000204 46 1 -0.000001183 0.000000239 0.000000218 47 1 -0.000001214 0.000000424 0.000001198 48 1 -0.000001776 0.000000434 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 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 0.000000240 RMS 0.000000038 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 38 DE= -1.50D-11 DEPred=-3.85D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00224 0.00326 0.00384 0.00632 Eigenvalues --- 0.00837 0.00981 0.01119 0.01285 0.01642 Eigenvalues --- 0.01682 0.01819 0.01921 0.02047 0.02050 Eigenvalues --- 0.02110 0.02121 0.02131 0.02163 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02244 0.02259 0.02276 0.02384 Eigenvalues --- 0.02397 0.02571 0.03459 0.04294 0.04584 Eigenvalues --- 0.04853 0.05232 0.05410 0.05508 0.05621 Eigenvalues --- 0.05631 0.05908 0.06318 0.06876 0.07183 Eigenvalues --- 0.07483 0.08145 0.08487 0.09693 0.12562 Eigenvalues --- 0.15139 0.15679 0.15880 0.15946 0.15977 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16022 0.16080 0.16163 0.16372 0.17169 Eigenvalues --- 0.19275 0.19519 0.20395 0.21812 0.22073 Eigenvalues --- 0.22490 0.22909 0.23437 0.23692 0.23856 Eigenvalues --- 0.24214 0.24658 0.24754 0.24958 0.25003 Eigenvalues --- 0.25015 0.25153 0.25657 0.25937 0.27460 Eigenvalues --- 0.29485 0.29859 0.30790 0.31736 0.31816 Eigenvalues --- 0.33290 0.33768 0.34431 0.34467 0.34533 Eigenvalues --- 0.34630 0.34783 0.34945 0.35252 0.35396 Eigenvalues --- 0.35446 0.35458 0.35492 0.35530 0.35612 Eigenvalues --- 0.35934 0.35975 0.36160 0.36730 0.38797 Eigenvalues --- 0.40240 0.41469 0.41651 0.42314 0.43092 Eigenvalues --- 0.43634 0.44518 0.45270 0.45745 0.46005 Eigenvalues --- 0.46542 0.46677 0.46992 0.47169 0.47699 Eigenvalues --- 0.48000 0.49033 0.49723 0.51342 0.52306 Eigenvalues --- 0.52544 0.53021 0.54884 0.55525 0.59987 Eigenvalues --- 0.63318 0.66889 1.22567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.81841779D-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= 1.67620240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76185 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00002 -0.00002 -0.82821 D33 -2.95485 -0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.048631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119646 6.736498 2 9 0 -1.797682 10.945872 2.997541 3 9 0 2.390510 9.338961 -0.058561 4 8 0 1.183783 8.321252 4.467298 5 7 0 1.089595 11.288343 4.951497 6 7 0 2.380302 11.056149 5.306948 7 7 0 2.207959 12.979235 4.100054 8 7 0 -0.464178 7.306558 6.529531 9 7 0 3.547515 3.961809 12.095193 10 6 0 2.998410 12.101585 4.772879 11 6 0 1.013086 12.426437 4.230393 12 6 0 0.044734 10.325494 5.218949 13 6 0 0.056095 9.132836 4.226554 14 6 0 -1.258610 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156259 7.391111 8.101587 18 6 0 -0.861794 7.022198 7.818942 19 6 0 2.795913 4.484104 11.367613 20 6 0 0.073527 6.373563 8.739148 21 6 0 -0.236117 6.214709 10.099585 22 6 0 0.649547 5.596024 10.963728 23 6 0 1.879984 5.119893 10.482090 24 6 0 2.202350 5.275846 9.125380 25 6 0 1.306845 5.895411 8.269759 26 6 0 0.171273 9.633479 2.796606 27 6 0 1.243887 9.246871 1.991605 28 6 0 1.344323 9.730054 0.695735 29 6 0 0.411938 10.598506 0.148763 30 6 0 -0.658594 10.996626 0.942508 31 6 0 -0.756398 10.512122 2.236403 32 1 0 4.065645 12.236307 4.884314 33 1 0 0.076037 12.806611 3.845951 34 1 0 1.023086 7.875892 5.318508 35 1 0 -2.099676 8.957344 4.151950 36 1 0 -2.712870 7.262601 9.018675 37 1 0 -1.176800 6.588295 10.491735 38 1 0 0.400921 5.480829 12.013239 39 1 0 3.152188 4.908333 8.751784 40 1 0 1.554223 6.010527 7.220107 41 1 0 1.994661 8.573247 2.384645 42 1 0 0.525782 10.954942 -0.868327 43 1 0 -1.413913 11.680522 0.572677 44 1 0 -0.909042 10.855432 5.176006 45 1 0 0.183104 9.947467 6.234660 46 1 0 -0.412213 6.443209 3.702361 47 1 0 -2.183661 6.497908 3.645906 48 1 0 -1.231985 7.385325 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391100 3.503085 5.531108 3.007815 0.000000 6 N 6.200213 4.775048 5.633607 3.101022 1.358744 7 N 7.520341 4.625501 5.529828 4.783368 2.198820 8 N 2.566809 5.243834 7.462095 2.828106 4.556206 9 N 9.351186 12.653677 13.340396 9.098173 10.523871 10 C 7.374611 5.243091 5.598612 4.204423 2.082509 11 C 6.329535 3.407700 5.461221 4.115557 1.349483 12 C 3.972571 2.951952 5.859013 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860883 2.443115 3.834167 15 C 3.767917 3.930306 5.580559 2.918599 5.039315 16 C 1.742633 4.195912 7.168959 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022858 5.970515 18 C 2.547479 6.286256 8.831757 4.135873 5.498195 19 C 8.184978 11.528819 12.421411 8.058351 9.506615 20 C 3.980181 7.574529 9.568787 4.824403 6.287587 21 C 4.688516 8.675335 10.947514 6.178698 7.348611 22 C 6.063535 9.903027 11.769936 7.065117 8.291143 23 C 6.766138 10.172795 11.365144 6.849170 8.322376 24 C 6.302846 9.257422 10.044356 5.657712 7.403353 25 C 4.991145 7.933570 9.077075 4.512046 6.335753 26 C 5.213997 2.374770 3.628187 2.353365 2.868004 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029291 4.539236 29 C 7.774686 3.621964 2.354609 4.942810 4.899118 30 C 6.842987 2.350162 3.612067 4.793342 4.383294 31 C 5.525126 1.360788 4.067702 3.679825 3.373714 32 H 8.292064 6.293150 5.969314 4.879210 3.124103 33 H 6.254616 2.773621 5.711970 4.661719 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432775 35 H 2.829528 2.319074 6.167317 3.359339 4.030419 36 H 2.444223 7.117451 10.618473 6.084380 6.870754 37 H 4.402483 8.691198 11.471731 6.698458 7.610600 38 H 6.755549 10.769558 12.828563 8.100747 9.168952 39 H 7.133149 9.698681 9.891046 5.820606 7.707204 40 H 4.943004 7.309102 8.047165 3.613120 5.763489 41 H 6.557758 4.515181 2.590805 2.249104 3.844428 42 H 8.805667 4.510377 2.596985 5.986500 5.856569 43 H 7.269893 2.562607 4.511652 5.762013 5.059192 44 H 3.720728 2.354479 6.370826 3.362180 2.057271 45 H 3.610634 3.924191 6.696832 2.601827 2.065474 46 H 4.260963 4.763430 5.512274 2.580577 5.224087 47 H 3.560996 4.511512 6.535878 3.916497 5.947019 48 H 4.658545 3.647246 4.817552 3.286352 5.186905 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862634 6.724726 0.000000 9 N 9.887989 12.125618 7.632667 0.000000 10 C 1.326734 1.359329 6.169897 10.962379 0.000000 11 C 2.214935 1.322987 5.803577 11.829131 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204422 4.409229 2.984909 10.042162 4.215348 14 C 4.648531 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713653 16 C 4.973395 6.488397 1.307174 8.894328 6.195677 17 C 6.467063 8.141609 2.311201 7.761575 7.735598 18 C 5.752744 7.664189 1.378963 6.862529 7.069642 19 C 8.949646 11.195104 6.480854 1.169218 10.077576 20 C 6.247225 8.349365 2.458050 5.398906 7.556220 21 C 7.297573 9.366253 3.740245 4.834654 8.572705 22 C 8.050319 10.200513 4.881435 3.514127 9.282569 23 C 7.891233 10.129522 5.089138 2.593051 9.087904 24 C 6.929934 9.197615 4.239409 3.515103 8.134413 25 C 6.046799 8.269160 2.855915 4.836668 7.321622 26 C 3.633953 4.128092 4.444445 11.403095 4.241451 27 C 3.944163 4.393806 5.222554 11.632758 4.354679 28 C 4.908672 4.784604 6.570935 12.964349 4.998327 29 C 5.539925 4.950380 7.233167 14.021226 5.507407 30 C 5.318531 4.702974 6.698450 13.840607 5.409840 31 C 4.423020 4.283369 5.365817 12.594682 4.801946 32 H 2.100422 2.148954 6.894089 10.987836 1.081461 33 H 3.241646 2.153940 6.143617 12.582992 3.145874 34 H 3.457774 5.378909 2.000668 8.222909 4.696392 35 H 5.080276 5.893557 3.324582 10.951769 6.021817 36 H 7.355836 9.004848 3.354755 7.717033 8.605885 37 H 7.713412 9.651647 4.089351 5.638143 8.974077 38 H 8.942958 11.050338 5.844034 3.495024 10.149097 39 H 7.089312 9.363205 4.875243 3.497224 8.221813 40 H 5.459019 7.663223 2.496104 5.651276 6.721279 41 H 3.854008 4.732954 4.983018 10.861467 4.377253 42 H 6.448527 5.622480 8.307769 15.036210 6.265133 43 H 6.099117 5.219866 7.451018 14.729653 6.106356 44 H 3.298063 3.922232 3.824192 10.735832 4.121115 45 H 2.630115 4.224713 2.735018 9.027358 3.834446 46 H 5.626016 7.052878 2.956512 9.606061 6.692950 47 H 6.660809 7.842204 3.453379 10.519916 7.715253 48 H 5.891709 6.772225 4.156459 11.299703 6.749569 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429818 1.551583 0.000000 14 C 4.708456 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395306 2.910389 2.514892 1.500274 2.483938 17 C 7.098268 4.665252 4.789990 3.907889 4.700731 18 C 6.752678 4.300409 4.266446 3.664361 4.344100 19 C 10.825850 8.916103 8.950533 8.913862 9.235412 20 C 7.605848 5.292485 5.289367 4.924616 5.460780 21 C 8.636753 6.387335 6.564553 6.147528 6.741830 22 C 9.598151 7.465666 7.632217 7.344282 7.854455 23 C 9.655093 7.626735 7.652583 7.541517 7.913177 24 C 8.746782 6.739025 6.594034 6.587619 6.859215 25 C 7.684860 5.525035 5.328490 5.224148 5.555849 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895520 3.607928 2.533544 3.604943 3.644313 28 C 4.458027 4.743727 3.805638 4.753715 4.658001 29 C 4.512473 5.090792 4.347780 5.118881 5.137957 30 C 3.955890 4.385549 3.843104 4.429616 4.712994 31 C 3.282022 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112794 6.634671 7.549708 33 H 1.081845 2.835850 3.693491 4.727943 5.891462 34 H 4.678841 2.639628 1.925447 2.493357 3.038000 35 H 4.661550 2.758408 2.164188 1.094523 2.151575 36 H 7.967157 5.605676 5.842035 4.944152 5.711157 37 H 8.836510 6.577316 6.873661 6.320316 7.015023 38 H 10.449350 8.352247 8.607470 8.279324 8.827950 39 H 9.029985 7.175154 6.921700 7.060613 7.207598 40 H 7.098952 4.990204 4.577616 4.591206 4.798221 41 H 4.383759 3.860812 2.731997 3.841456 3.759701 42 H 5.329137 6.138610 5.431251 6.169267 6.104893 43 H 4.452595 5.054858 4.690676 5.112220 5.449764 44 H 2.656467 1.091955 2.190955 2.684758 4.146545 45 H 3.294124 1.092576 2.170771 2.846433 4.223283 46 H 6.173274 4.192967 2.779961 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337648 6.778673 27 C 4.872101 7.234412 6.583381 10.630251 7.426639 28 C 6.122748 8.518883 7.933442 11.979820 8.807806 29 C 6.565251 8.951560 8.558272 12.997378 9.579112 30 C 5.852584 8.154456 7.944980 12.768296 9.093751 31 C 4.508963 6.789750 6.584483 11.503692 7.752557 32 H 7.061920 8.516975 7.751040 10.185383 8.072702 33 H 5.515825 7.240251 7.079803 11.542844 8.082543 34 H 2.491919 4.253090 3.245571 7.158129 3.854793 35 H 2.115619 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332193 9.902364 6.993502 42 H 7.629356 10.017664 9.636414 14.026527 10.653504 43 H 6.493649 8.696816 8.632101 13.639711 9.852286 44 H 3.085723 4.702775 4.656288 9.625825 5.809352 45 H 2.637748 3.936114 3.486969 7.938659 4.365462 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544409 4.408678 9.406185 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724439 27 C 8.782013 9.704684 9.461760 8.220610 7.116984 28 C 10.163063 11.090744 10.831125 9.572622 8.489507 29 C 10.892957 11.918253 11.787621 10.588481 9.427117 30 C 10.339115 11.458734 11.488429 10.386131 9.141879 31 C 8.975973 10.114886 10.198922 9.144987 7.872254 32 H 9.053389 9.629245 9.314267 8.361012 7.699297 33 H 9.091675 10.148115 10.313981 9.439597 8.297569 34 H 5.215728 6.099658 5.915436 4.758484 3.565488 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370148 9.180079 8.803830 7.506897 6.502189 42 H 11.972694 12.989644 12.834081 11.616247 10.474423 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799321 7.974227 8.296361 7.510665 6.251661 45 H 5.389515 6.443346 6.650228 5.853003 4.671571 46 H 6.403726 7.387321 7.278053 6.132521 4.910842 47 H 6.747081 7.898796 8.071280 7.124266 5.824659 48 H 7.806997 8.905295 8.910977 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128291 5.026610 5.588479 6.201404 6.276391 33 H 3.343495 4.180218 4.582316 4.319463 3.499387 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991281 4.940003 5.002712 4.066436 36 H 7.256271 8.304996 9.582299 9.978378 9.131674 37 H 8.384835 9.229299 10.591899 11.206380 10.530416 38 H 10.111556 10.739032 12.125668 12.921166 12.414012 39 H 8.165599 8.256182 9.561239 10.672348 10.610098 40 H 5.882660 6.156903 7.513080 8.506367 8.316610 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884751 4.166891 5.139743 5.204246 4.243250 45 H 3.452382 4.429403 5.663514 6.124897 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330206 47 H 4.012334 4.694847 5.621116 5.981810 5.465588 48 H 2.673331 3.130685 3.898246 4.278012 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765097 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334689 5.232334 0.000000 35 H 2.809101 7.021334 4.432180 3.504574 0.000000 36 H 7.770868 9.369042 8.079055 5.293838 5.189718 37 H 9.150064 9.530290 9.187138 5.767121 6.830591 38 H 11.056213 10.482760 10.976212 7.137425 8.952040 39 H 9.440853 8.336122 9.793503 5.012670 8.070628 40 H 7.102158 7.107989 7.730248 2.716205 5.607878 41 H 3.368908 4.894419 4.872156 3.168251 4.475990 42 H 3.388129 6.874984 5.084817 6.928549 6.007212 43 H 2.136695 6.994617 3.768601 6.552640 4.549413 44 H 2.963516 5.171016 2.558619 3.554024 2.463541 45 H 4.145789 4.704928 3.727211 2.415849 3.244859 46 H 4.338612 7.416752 6.383721 2.593183 3.061133 47 H 4.487504 8.574188 6.704177 3.870358 2.512361 48 H 3.169654 7.585868 5.750035 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928780 10.237817 7.437199 5.490283 42 H 11.039703 12.288914 13.997009 11.662162 9.535601 43 H 9.619781 11.152341 13.138352 11.558963 9.227513 44 H 5.561325 6.821813 8.794892 8.040383 5.806817 45 H 4.831760 5.590712 7.306865 6.367436 4.283756 46 H 5.850437 6.833831 8.405835 6.368475 4.053224 47 H 5.452656 6.920066 8.816279 7.554338 5.194635 48 H 6.739176 8.085938 9.891296 8.070155 5.696595 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629423 6.213097 4.703861 0.000000 45 H 4.471335 7.182260 6.132863 1.771421 0.000000 46 H 3.473683 6.490513 6.182861 4.678266 4.364260 47 H 4.832823 6.898154 6.074268 4.791019 4.919622 48 H 3.438908 5.178075 4.689218 4.427452 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418586 0.0696897 0.0645943 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 3124.7383802553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000007 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2906 2736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1105 591. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 0.000000254 0.000001714 2 9 -0.000001067 0.000000501 0.000001381 3 9 -0.000002957 0.000000295 -0.000001050 4 8 -0.000000583 0.000000023 -0.000000491 5 7 0.000000200 -0.000000014 -0.000000254 6 7 0.000000174 -0.000000173 -0.000000740 7 7 -0.000000533 0.000000017 -0.000000633 8 7 0.000000443 -0.000000036 0.000000357 9 7 0.000003158 -0.000001019 -0.000002192 10 6 0.000000021 -0.000000416 -0.000001166 11 6 -0.000000275 0.000000153 -0.000000044 12 6 0.000000032 0.000000082 0.000000338 13 6 -0.000000595 0.000000065 0.000000207 14 6 -0.000000626 0.000000282 0.000000851 15 6 -0.000001236 0.000000348 0.000000737 16 6 0.000000108 0.000000160 0.000000893 17 6 0.000001350 -0.000000006 0.000001273 18 6 0.000001173 -0.000000086 0.000000524 19 6 0.000002825 -0.000000678 -0.000001721 20 6 0.000001580 -0.000000269 -0.000000054 21 6 0.000002308 -0.000000368 0.000000078 22 6 0.000002711 -0.000000550 -0.000000429 23 6 0.000002397 -0.000000675 -0.000001200 24 6 0.000001670 -0.000000547 -0.000001327 25 6 0.000001266 -0.000000357 -0.000000761 26 6 -0.000001362 0.000000280 0.000000191 27 6 -0.000001817 0.000000232 -0.000000446 28 6 -0.000002447 0.000000306 -0.000000422 29 6 -0.000002733 0.000000505 0.000000147 30 6 -0.000002234 0.000000535 0.000000763 31 6 -0.000001570 0.000000397 0.000000799 32 1 0.000000100 -0.000000332 -0.000001718 33 1 -0.000000399 0.000000112 0.000000555 34 1 -0.000000136 -0.000000062 -0.000000435 35 1 -0.000000665 0.000000360 0.000001383 36 1 0.000001811 -0.000000014 0.000001563 37 1 0.000002565 -0.000000314 0.000000652 38 1 0.000003282 -0.000000617 -0.000000317 39 1 0.000001424 -0.000000602 -0.000001883 40 1 0.000000706 -0.000000299 -0.000000895 41 1 -0.000001688 0.000000115 -0.000000915 42 1 -0.000003218 0.000000569 0.000000115 43 1 -0.000002351 0.000000636 0.000001254 44 1 0.000000108 0.000000141 0.000000929 45 1 0.000000584 -0.000000050 0.000000217 46 1 -0.000001182 0.000000239 0.000000215 47 1 -0.000001203 0.000000434 0.000001195 48 1 -0.000001779 0.000000443 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 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 0.000000265 RMS 0.000000037 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 39 DE= -3.18D-12 DEPred=-5.05D-12 R= 6.31D-01 Trust test= 6.31D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00220 0.00327 0.00381 0.00627 Eigenvalues --- 0.00836 0.00977 0.01121 0.01286 0.01644 Eigenvalues --- 0.01683 0.01819 0.01921 0.02047 0.02049 Eigenvalues --- 0.02110 0.02121 0.02131 0.02162 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02244 0.02259 0.02275 0.02389 Eigenvalues --- 0.02399 0.02574 0.03452 0.04279 0.04588 Eigenvalues --- 0.04863 0.05233 0.05416 0.05504 0.05622 Eigenvalues --- 0.05631 0.05904 0.06253 0.06895 0.07185 Eigenvalues --- 0.07486 0.08127 0.08498 0.09695 0.12557 Eigenvalues --- 0.15134 0.15686 0.15881 0.15945 0.15976 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16023 0.16081 0.16164 0.16375 0.17167 Eigenvalues --- 0.19297 0.19509 0.20296 0.21800 0.22075 Eigenvalues --- 0.22492 0.22911 0.23442 0.23685 0.23896 Eigenvalues --- 0.24214 0.24661 0.24765 0.24959 0.25004 Eigenvalues --- 0.25020 0.25151 0.25673 0.25922 0.27515 Eigenvalues --- 0.29489 0.29839 0.30821 0.31742 0.31833 Eigenvalues --- 0.33274 0.33745 0.34432 0.34468 0.34534 Eigenvalues --- 0.34632 0.34779 0.34947 0.35252 0.35396 Eigenvalues --- 0.35446 0.35459 0.35493 0.35530 0.35603 Eigenvalues --- 0.35936 0.35984 0.36154 0.36730 0.38795 Eigenvalues --- 0.40301 0.41471 0.41650 0.42316 0.43117 Eigenvalues --- 0.43655 0.44528 0.45269 0.45762 0.46024 Eigenvalues --- 0.46513 0.46677 0.46994 0.47167 0.47701 Eigenvalues --- 0.48001 0.49041 0.49731 0.51362 0.52282 Eigenvalues --- 0.52541 0.53028 0.54881 0.55529 0.59984 Eigenvalues --- 0.63354 0.66938 1.22570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.84102120D-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= 1.73201588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00002 0.00002 -0.82820 D33 -2.95487 0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23785 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.166945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889983 8.119655 6.736501 2 9 0 -1.797667 10.945881 2.997551 3 9 0 2.390510 9.338951 -0.058564 4 8 0 1.183790 8.321247 4.467299 5 7 0 1.089592 11.288350 4.951491 6 7 0 2.380309 11.056164 5.306911 7 7 0 2.207923 12.979259 4.100037 8 7 0 -0.464175 7.306555 6.529533 9 7 0 3.547500 3.961788 12.095196 10 6 0 2.998396 12.101609 4.772837 11 6 0 1.013058 12.426450 4.230397 12 6 0 0.044744 10.325491 5.218954 13 6 0 0.056103 9.132834 4.226557 14 6 0 -1.258603 8.306154 4.409906 15 6 0 -1.273469 7.082552 3.494816 16 6 0 -1.413320 7.884819 5.841465 17 6 0 -2.156256 7.391118 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795902 4.484090 11.367617 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236120 6.214707 10.099588 22 6 0 0.649541 5.596019 10.963731 23 6 0 1.879976 5.119882 10.482094 24 6 0 2.202343 5.275834 9.125384 25 6 0 1.306841 5.895402 8.269762 26 6 0 0.171281 9.633478 2.796610 27 6 0 1.243892 9.246865 1.991606 28 6 0 1.344327 9.730049 0.695735 29 6 0 0.411944 10.598505 0.148766 30 6 0 -0.658584 10.996630 0.942514 31 6 0 -0.756387 10.512126 2.236409 32 1 0 4.065632 12.236340 4.884249 33 1 0 0.075997 12.806619 3.845979 34 1 0 1.023093 7.875886 5.318509 35 1 0 -2.099667 8.957345 4.151950 36 1 0 -2.712867 7.262610 9.018677 37 1 0 -1.176802 6.588298 10.491738 38 1 0 0.400914 5.480825 12.013243 39 1 0 3.152180 4.908316 8.751788 40 1 0 1.554220 6.010516 7.220110 41 1 0 1.994663 8.573237 2.384643 42 1 0 0.525787 10.954942 -0.868324 43 1 0 -1.413900 11.680530 0.572685 44 1 0 -0.909037 10.855420 5.176024 45 1 0 0.183130 9.947462 6.234663 46 1 0 -0.412208 6.443207 3.702365 47 1 0 -2.183656 6.497909 3.645908 48 1 0 -1.231977 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391095 3.503060 5.531111 3.007826 0.000000 6 N 6.200225 4.775017 5.633582 3.101029 1.358744 7 N 7.520328 4.625456 5.529840 4.783388 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556216 9 N 9.351185 12.653676 13.340404 9.098177 10.523894 10 C 7.374615 5.243049 5.598592 4.204436 2.082508 11 C 6.329515 3.407663 5.461246 4.115575 1.349483 12 C 3.972566 2.951947 5.859016 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860881 2.443115 3.834166 15 C 3.767920 3.930314 5.580554 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317482 17 C 1.712480 6.230260 9.542287 5.022859 5.970517 18 C 2.547479 6.286253 8.831758 4.135875 5.498203 19 C 8.184978 11.528817 12.421418 8.058354 9.506636 20 C 3.980181 7.574527 9.568790 4.824406 6.287601 21 C 4.688515 8.675331 10.947517 6.178700 7.348624 22 C 6.063535 9.903024 11.769940 7.065120 8.291159 23 C 6.766138 10.172793 11.365151 6.849173 8.322396 24 C 6.302846 9.257422 10.044363 5.657715 7.403374 25 C 4.991145 7.933569 9.077080 4.512050 6.335773 26 C 5.213994 2.374770 3.628187 2.353366 2.867997 27 C 6.393243 3.626246 2.350831 2.643755 3.598943 28 C 7.550735 4.080285 1.347747 4.029291 4.539234 29 C 7.774681 3.621964 2.354609 4.942811 4.899108 30 C 6.842982 2.350162 3.612067 4.793342 4.383277 31 C 5.525122 1.360788 4.067702 3.679825 3.373697 32 H 8.292075 6.293106 5.969279 4.879222 3.124103 33 H 6.254580 2.773588 5.712017 4.661738 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432788 35 H 2.829528 2.319077 6.167312 3.359339 4.030413 36 H 2.444223 7.117446 10.618472 6.084381 6.870756 37 H 4.402482 8.691193 11.471733 6.698460 7.610609 38 H 6.755548 10.769554 12.828567 8.100750 9.168967 39 H 7.133149 9.698682 9.891055 5.820610 7.707228 40 H 4.943004 7.309103 8.047170 3.613124 5.763510 41 H 6.557757 4.515181 2.590805 2.249105 3.844437 42 H 8.805662 4.510377 2.596985 5.986500 5.856558 43 H 7.269888 2.562607 4.511652 5.762013 5.059171 44 H 3.720705 2.354483 6.370839 3.362179 2.057271 45 H 3.610644 3.924193 6.696829 2.601821 2.065475 46 H 4.260966 4.763437 5.512272 2.580575 5.224091 47 H 3.561000 4.511520 6.535872 3.916496 5.947018 48 H 4.658547 3.647257 4.817545 3.286350 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862661 6.724740 0.000000 9 N 9.888039 12.125668 7.632667 0.000000 10 C 1.326734 1.359330 6.169921 10.962443 0.000000 11 C 2.214936 1.322987 5.803582 11.829157 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204418 4.409231 2.984910 10.042164 4.215345 14 C 4.648533 5.826726 2.474496 10.051658 5.714827 15 C 5.694153 6.874411 3.148752 10.341540 6.713650 16 C 4.973410 6.488397 1.307174 8.894328 6.195687 17 C 6.467087 8.141609 2.311201 7.761574 7.735617 18 C 5.752774 7.664202 1.378963 6.862529 7.069671 19 C 8.949695 11.195148 6.480854 1.169218 10.077635 20 C 6.247264 8.349389 2.458050 5.398906 7.556261 21 C 7.297613 9.366275 3.740245 4.834654 8.572747 22 C 8.050364 10.200543 4.881435 3.514127 9.282618 23 C 7.891280 10.129561 5.089138 2.593051 9.087959 24 C 6.929980 9.197657 4.239409 3.515103 8.134469 25 C 6.046841 8.269195 2.855915 4.836668 7.321670 26 C 3.633931 4.128084 4.444445 11.403098 4.241430 27 C 3.944142 4.393814 5.222555 11.632763 4.354664 28 C 4.908644 4.784603 6.570936 12.964355 4.998300 29 C 5.539889 4.950360 7.233167 14.021231 5.507366 30 C 5.318494 4.702938 6.698450 13.840610 5.409793 31 C 4.422988 4.283338 5.365817 12.594684 4.801908 32 H 2.100422 2.148954 6.894120 10.987922 1.081461 33 H 3.241646 2.153940 6.143610 12.583002 3.145874 34 H 3.457794 5.378932 2.000671 8.222912 4.696416 35 H 5.080272 5.893540 3.324582 10.951769 6.021806 36 H 7.355862 9.004847 3.354755 7.717033 8.605905 37 H 7.713449 9.651662 4.089351 5.638143 8.974113 38 H 8.943002 11.050367 5.844034 3.495024 10.149146 39 H 7.089358 9.363254 4.875243 3.497223 8.221872 40 H 5.459059 7.663260 2.496104 5.651276 6.721325 41 H 3.853998 4.732978 4.983020 10.861474 4.377255 42 H 6.448490 5.622459 8.307770 15.036216 6.265088 43 H 6.099078 5.219818 7.451018 14.729655 6.106303 44 H 3.298064 3.922229 3.824177 10.735820 4.121114 45 H 2.630121 4.224713 2.735022 9.027354 3.834450 46 H 5.626019 7.052886 2.956510 9.606058 6.692955 47 H 6.660811 7.842199 3.453378 10.519911 7.715250 48 H 5.891699 6.772219 4.156458 11.299700 6.749557 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708450 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910387 2.514891 1.500274 2.483938 17 C 7.098257 4.665247 4.789989 3.907889 4.700732 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825873 8.916103 8.950534 8.913862 9.235409 20 C 7.605857 5.292483 5.289367 4.924616 5.460779 21 C 8.636758 6.387332 6.564553 6.147528 6.741829 22 C 9.598162 7.465665 7.632218 7.344281 7.854454 23 C 9.655112 7.626735 7.652584 7.541517 7.913175 24 C 8.746805 6.739025 6.594035 6.587619 6.859212 25 C 7.684879 5.525035 5.328492 5.224148 5.555847 26 C 3.250388 2.522428 1.519427 2.531617 3.013638 27 C 3.895539 3.607931 2.533545 3.604940 3.644310 28 C 4.458043 4.743730 3.805638 4.753713 4.657998 29 C 4.512475 5.090793 4.347780 5.118879 5.137956 30 C 3.955875 4.385549 3.843104 4.429616 4.712996 31 C 3.282005 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112790 6.634670 7.549705 33 H 1.081845 2.835848 3.693498 4.727933 5.891461 34 H 4.678858 2.639629 1.925447 2.493356 3.037998 35 H 4.661534 2.758409 2.164188 1.094523 2.151576 36 H 7.967144 5.605671 5.842033 4.944152 5.711158 37 H 8.836509 6.577312 6.873661 6.320316 7.015023 38 H 10.449359 8.352245 8.607470 8.279324 8.827949 39 H 9.030014 7.175156 6.921702 7.060613 7.207595 40 H 7.098975 4.990206 4.577618 4.591206 4.798219 41 H 4.383788 3.860815 2.731997 3.841454 3.759696 42 H 5.329139 6.138612 5.431250 6.169265 6.104892 43 H 4.452570 5.054858 4.690676 5.112220 5.449768 44 H 2.656462 1.091955 2.190955 2.684751 4.146541 45 H 3.294122 1.092576 2.170771 2.846441 4.223287 46 H 6.173280 4.192967 2.779961 2.165080 1.092524 47 H 6.760784 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630256 7.426641 28 C 6.122746 8.518882 7.933443 11.979825 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852582 8.154453 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061935 8.517004 7.751078 10.185463 8.072755 33 H 5.515808 7.240222 7.079789 11.542851 8.082536 34 H 2.491921 4.253092 3.245574 7.158131 3.854796 35 H 2.115619 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902371 6.993506 42 H 7.629355 10.017661 9.636413 14.026532 10.653505 43 H 6.493648 8.696812 8.632099 13.639712 9.852285 44 H 3.085707 4.702752 4.656269 9.625811 5.809335 45 H 2.637756 3.936120 3.486972 7.938654 4.365461 46 H 2.766987 4.826325 4.181337 8.537342 5.060632 47 H 2.708765 4.544411 4.408677 9.406182 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947809 6.724441 27 C 8.782015 9.704688 9.461764 8.220615 7.116988 28 C 10.163065 11.090747 10.831130 9.572627 8.489511 29 C 10.892958 11.918255 11.787625 10.588485 9.427121 30 C 10.339114 11.458734 11.488431 10.386134 9.141881 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053446 9.629312 9.314340 8.361083 7.699358 33 H 9.091663 10.148108 10.313985 9.439607 8.297575 34 H 5.215731 6.099661 5.915439 4.758487 3.565491 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370152 9.180084 8.803836 7.506903 6.502195 42 H 11.972694 12.989645 12.834085 11.616251 10.474426 43 H 11.046459 12.216910 12.332400 11.280337 10.005755 44 H 6.799302 7.974210 8.296347 7.510653 6.251649 45 H 5.389515 6.443344 6.650224 5.852999 4.671568 46 H 6.403724 7.387319 7.278051 6.132517 4.910839 47 H 6.747080 7.898794 8.071277 7.124262 5.824656 48 H 7.806996 8.905294 8.910975 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128265 5.026585 5.588438 6.201349 6.276335 33 H 3.343512 4.180254 4.582355 4.319492 3.499397 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939999 5.002707 4.066434 36 H 7.256269 8.304995 9.582298 9.978375 9.131670 37 H 8.384834 9.229300 10.591900 11.206379 10.530414 38 H 10.111557 10.739035 12.125671 12.921168 12.414011 39 H 8.165603 8.256188 9.561246 10.672354 10.610102 40 H 5.882664 6.156908 7.513085 8.506371 8.316613 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884760 4.166901 5.139756 5.204260 4.243262 45 H 3.452381 4.429400 5.663512 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330210 47 H 4.012334 4.694844 5.621112 5.981808 5.465590 48 H 2.673332 3.130680 3.898241 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765053 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334715 5.232347 0.000000 35 H 2.809100 7.021324 4.432160 3.504575 0.000000 36 H 7.770864 9.369073 8.079022 5.293840 5.189718 37 H 9.150062 9.530342 9.187117 5.767123 6.830591 38 H 11.056212 10.482828 10.976202 7.137428 8.952040 39 H 9.440856 8.336197 9.793521 5.012673 8.070629 40 H 7.102160 7.108046 7.730260 2.716209 5.607879 41 H 3.368908 4.894411 4.872197 3.168252 4.475986 42 H 3.388129 6.874924 5.084847 6.928549 6.007208 43 H 2.136695 6.994554 3.768597 6.552640 4.549412 44 H 2.963526 5.171016 2.558610 3.554018 2.463537 45 H 4.145790 4.704933 3.727206 2.415844 3.244872 46 H 4.338616 7.416757 6.383727 2.593179 3.061133 47 H 4.487508 8.574187 6.704168 3.870356 2.512361 48 H 3.169660 7.585853 5.750039 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928783 10.237821 7.437206 5.490289 42 H 11.039700 12.288913 13.997010 11.662168 9.535606 43 H 9.619777 11.152338 13.138350 11.558966 9.227516 44 H 5.561301 6.821792 8.794873 8.040374 5.806808 45 H 4.831766 5.590714 7.306864 6.367430 4.283753 46 H 5.850438 6.833830 8.405833 6.368471 4.053220 47 H 5.452658 6.920066 8.816278 7.554334 5.194631 48 H 6.739177 8.085937 9.891294 8.070152 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629432 6.213112 4.703873 0.000000 45 H 4.471331 7.182259 6.132864 1.771421 0.000000 46 H 3.473679 6.490514 6.182866 4.678261 4.364260 47 H 4.832817 6.898152 6.074272 4.791013 4.919629 48 H 3.438900 5.178074 4.689224 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418592 0.0696895 0.0645943 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 3124.7385584057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000007 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2943 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 543 176. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.93D-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 0.000000689 0.000000172 0.000001743 2 9 -0.000001184 0.000000417 0.000001418 3 9 -0.000002955 0.000000297 -0.000001050 4 8 -0.000000553 0.000000026 -0.000000503 5 7 -0.000000281 -0.000000132 -0.000000047 6 7 0.000000243 -0.000000254 -0.000000996 7 7 -0.000000114 -0.000000293 -0.000000542 8 7 0.000000488 -0.000000010 0.000000312 9 7 0.000003137 -0.000000842 -0.000002225 10 6 -0.000000030 0.000000053 -0.000001150 11 6 -0.000000071 0.000000162 -0.000000057 12 6 0.000000115 -0.000000013 0.000000320 13 6 -0.000000635 0.000000135 0.000000209 14 6 -0.000000545 0.000000261 0.000000862 15 6 -0.000001248 0.000000375 0.000000778 16 6 0.000000139 0.000000151 0.000000920 17 6 0.000001320 0.000000038 0.000001270 18 6 0.000001069 -0.000000102 0.000000532 19 6 0.000003000 -0.000001116 -0.000001540 20 6 0.000001558 -0.000000285 -0.000000048 21 6 0.000002302 -0.000000369 0.000000085 22 6 0.000002600 -0.000000482 -0.000000435 23 6 0.000002347 -0.000000508 -0.000001227 24 6 0.000001702 -0.000000516 -0.000001424 25 6 0.000001234 -0.000000351 -0.000000801 26 6 -0.000001332 0.000000246 0.000000261 27 6 -0.000001771 0.000000189 -0.000000507 28 6 -0.000002560 0.000000389 -0.000000476 29 6 -0.000002679 0.000000452 0.000000171 30 6 -0.000002178 0.000000511 0.000000757 31 6 -0.000001558 0.000000488 0.000000710 32 1 0.000000022 -0.000000354 -0.000001700 33 1 -0.000000481 0.000000220 0.000000516 34 1 -0.000000164 -0.000000073 -0.000000436 35 1 -0.000000690 0.000000407 0.000001373 36 1 0.000001847 0.000000012 0.000001533 37 1 0.000002570 -0.000000309 0.000000660 38 1 0.000003296 -0.000000623 -0.000000292 39 1 0.000001461 -0.000000616 -0.000001878 40 1 0.000000710 -0.000000285 -0.000000911 41 1 -0.000001681 0.000000105 -0.000000874 42 1 -0.000003223 0.000000563 0.000000145 43 1 -0.000002352 0.000000636 0.000001261 44 1 0.000000033 0.000000190 0.000000878 45 1 0.000000570 -0.000000073 0.000000237 46 1 -0.000001177 0.000000236 0.000000222 47 1 -0.000001216 0.000000429 0.000001200 48 1 -0.000001774 0.000000444 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 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 0.000000352 RMS 0.000000049 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 40 DE= -1.82D-12 DEPred=-5.17D-12 R= 3.52D-01 Trust test= 3.52D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00224 0.00324 0.00383 0.00628 Eigenvalues --- 0.00836 0.00982 0.01122 0.01286 0.01644 Eigenvalues --- 0.01681 0.01819 0.01922 0.02047 0.02050 Eigenvalues --- 0.02107 0.02121 0.02131 0.02162 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02244 0.02259 0.02276 0.02387 Eigenvalues --- 0.02398 0.02569 0.03470 0.04294 0.04586 Eigenvalues --- 0.04859 0.05232 0.05409 0.05491 0.05619 Eigenvalues --- 0.05631 0.05906 0.06311 0.06883 0.07183 Eigenvalues --- 0.07493 0.08138 0.08494 0.09696 0.12568 Eigenvalues --- 0.15140 0.15678 0.15884 0.15945 0.15977 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16011 Eigenvalues --- 0.16023 0.16083 0.16168 0.16384 0.17161 Eigenvalues --- 0.19284 0.19502 0.20388 0.21807 0.22067 Eigenvalues --- 0.22492 0.22911 0.23432 0.23705 0.23826 Eigenvalues --- 0.24226 0.24665 0.24781 0.24943 0.25006 Eigenvalues --- 0.25021 0.25143 0.25701 0.25948 0.27569 Eigenvalues --- 0.29492 0.29850 0.30813 0.31750 0.31845 Eigenvalues --- 0.33291 0.33758 0.34432 0.34470 0.34535 Eigenvalues --- 0.34634 0.34778 0.34952 0.35252 0.35397 Eigenvalues --- 0.35448 0.35458 0.35492 0.35529 0.35604 Eigenvalues --- 0.35936 0.35985 0.36146 0.36732 0.38737 Eigenvalues --- 0.40315 0.41472 0.41693 0.42317 0.43115 Eigenvalues --- 0.43670 0.44520 0.45272 0.45784 0.46015 Eigenvalues --- 0.46573 0.46675 0.47003 0.47166 0.47709 Eigenvalues --- 0.48001 0.49045 0.49721 0.51347 0.52257 Eigenvalues --- 0.52532 0.53029 0.54905 0.55522 0.60072 Eigenvalues --- 0.63339 0.67036 1.22584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.72250874D-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= 1.67253516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 -0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76185 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00002 -0.00002 -0.82822 D33 -2.95485 -0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.025465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119646 6.736499 2 9 0 -1.797686 10.945870 2.997538 3 9 0 2.390512 9.338964 -0.058560 4 8 0 1.183782 8.321253 4.467298 5 7 0 1.089594 11.288342 4.951498 6 7 0 2.380300 11.056149 5.306955 7 7 0 2.207963 12.979231 4.100055 8 7 0 -0.464178 7.306557 6.529531 9 7 0 3.547517 3.961809 12.095191 10 6 0 2.998411 12.101583 4.772886 11 6 0 1.013090 12.426435 4.230390 12 6 0 0.044731 10.325495 5.218948 13 6 0 0.056094 9.132837 4.226553 14 6 0 -1.258611 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413326 7.884817 5.841463 17 6 0 -2.156259 7.391112 8.101587 18 6 0 -0.861794 7.022199 7.818942 19 6 0 2.795914 4.484104 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236115 6.214712 10.099586 22 6 0 0.649549 5.596027 10.963728 23 6 0 1.879985 5.119893 10.482089 24 6 0 2.202349 5.275845 9.125378 25 6 0 1.306844 5.895410 8.269758 26 6 0 0.171271 9.633479 2.796606 27 6 0 1.243887 9.246872 1.991606 28 6 0 1.344324 9.730055 0.695736 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658596 10.996625 0.942506 31 6 0 -0.756400 10.512121 2.236401 32 1 0 4.065645 12.236304 4.884326 33 1 0 0.076042 12.806609 3.845944 34 1 0 1.023085 7.875893 5.318509 35 1 0 -2.099677 8.957343 4.151949 36 1 0 -2.712869 7.262602 9.018675 37 1 0 -1.176797 6.588300 10.491736 38 1 0 0.400924 5.480833 12.013240 39 1 0 3.152187 4.908330 8.751781 40 1 0 1.554221 6.010524 7.220105 41 1 0 1.994661 8.573249 2.384646 42 1 0 0.525782 10.954943 -0.868327 43 1 0 -1.413915 11.680520 0.572675 44 1 0 -0.909044 10.855433 5.176002 45 1 0 0.183099 9.947468 6.234660 46 1 0 -0.412213 6.443209 3.702361 47 1 0 -2.183661 6.497907 3.645906 48 1 0 -1.231985 7.385325 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391099 3.503089 5.531107 3.007813 0.000000 6 N 6.200210 4.775053 5.633611 3.101021 1.358744 7 N 7.520341 4.625508 5.529824 4.783364 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556205 9 N 9.351186 12.653679 13.340394 9.098172 10.523869 10 C 7.374609 5.243098 5.598614 4.204421 2.082509 11 C 6.329537 3.407705 5.461214 4.115553 1.349483 12 C 3.972571 2.951953 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767918 3.930305 5.580560 2.918599 5.039315 16 C 1.742633 4.195913 7.168960 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022857 5.970513 18 C 2.547479 6.286256 8.831756 4.135872 5.498193 19 C 8.184979 11.528821 12.421409 8.058350 9.506613 20 C 3.980181 7.574530 9.568786 4.824402 6.287585 21 C 4.688516 8.675335 10.947513 6.178696 7.348608 22 C 6.063535 9.903028 11.769934 7.065116 8.291140 23 C 6.766138 10.172796 11.365143 6.849169 8.322375 24 C 6.302846 9.257423 10.044354 5.657711 7.403352 25 C 4.991145 7.933571 9.077074 4.512046 6.335753 26 C 5.213997 2.374770 3.628187 2.353366 2.868004 27 C 6.393245 3.626246 2.350831 2.643754 3.598940 28 C 7.550739 4.080285 1.347747 4.029291 4.539236 29 C 7.774686 3.621964 2.354609 4.942810 4.899119 30 C 6.842988 2.350162 3.612067 4.793342 4.383296 31 C 5.525126 1.360788 4.067702 3.679825 3.373717 32 H 8.292061 6.293158 5.969319 4.879208 3.124103 33 H 6.254621 2.773626 5.711959 4.661715 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432773 35 H 2.829528 2.319073 6.167318 3.359339 4.030420 36 H 2.444223 7.117451 10.618473 6.084379 6.870753 37 H 4.402483 8.691198 11.471730 6.698456 7.610596 38 H 6.755549 10.769558 12.828561 8.100746 9.168949 39 H 7.133149 9.698683 9.891045 5.820606 7.707205 40 H 4.943003 7.309103 8.047164 3.613120 5.763491 41 H 6.557758 4.515181 2.590805 2.249103 3.844426 42 H 8.805667 4.510377 2.596984 5.986500 5.856569 43 H 7.269893 2.562607 4.511652 5.762013 5.059195 44 H 3.720730 2.354479 6.370823 3.362180 2.057272 45 H 3.610631 3.924191 6.696832 2.601828 2.065473 46 H 4.260964 4.763430 5.512276 2.580577 5.224087 47 H 3.560997 4.511510 6.535880 3.916497 5.947019 48 H 4.658545 3.647245 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862631 6.724724 0.000000 9 N 9.887983 12.125614 7.632668 0.000000 10 C 1.326734 1.359329 6.169894 10.962371 0.000000 11 C 2.214935 1.322987 5.803577 11.829129 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204423 4.409228 2.984909 10.042162 4.215348 14 C 4.648531 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341542 6.713653 16 C 4.973393 6.488397 1.307174 8.894328 6.195675 17 C 6.467058 8.141608 2.311201 7.761575 7.735594 18 C 5.752739 7.664187 1.378963 6.862530 7.069637 19 C 8.949641 11.195099 6.480854 1.169218 10.077568 20 C 6.247220 8.349362 2.458050 5.398906 7.556214 21 C 7.297565 9.366248 3.740245 4.834654 8.572697 22 C 8.050311 10.200508 4.881435 3.514128 9.282560 23 C 7.891227 10.129517 5.089138 2.593052 9.087896 24 C 6.929930 9.197612 4.239409 3.515104 8.134408 25 C 6.046795 8.269157 2.855915 4.836669 7.321618 26 C 3.633957 4.128093 4.444445 11.403094 4.241454 27 C 3.944167 4.393803 5.222554 11.632757 4.354681 28 C 4.908677 4.784601 6.570935 12.964348 4.998330 29 C 5.539930 4.950381 7.233167 14.021225 5.507413 30 C 5.318537 4.702978 6.698450 13.840607 5.409846 31 C 4.423025 4.283373 5.365817 12.594683 4.801952 32 H 2.100421 2.148954 6.894085 10.987826 1.081461 33 H 3.241646 2.153940 6.143618 12.582993 3.145874 34 H 3.457772 5.378905 2.000668 8.222909 4.696388 35 H 5.080277 5.893559 3.324582 10.951769 6.021819 36 H 7.355830 9.004847 3.354755 7.717034 8.605880 37 H 7.713402 9.651642 4.089351 5.638144 8.974068 38 H 8.942949 11.050333 5.844034 3.495024 10.149087 39 H 7.089310 9.363203 4.875243 3.497224 8.221809 40 H 5.459018 7.663222 2.496104 5.651276 6.721277 41 H 3.854010 4.732949 4.983018 10.861465 4.377252 42 H 6.448533 5.622482 8.307770 15.036210 6.265139 43 H 6.099124 5.219872 7.451019 14.729653 6.106364 44 H 3.298063 3.922233 3.824195 10.735836 4.121116 45 H 2.630114 4.224713 2.735019 9.027361 3.834445 46 H 5.626016 7.052876 2.956511 9.606060 6.692949 47 H 6.660809 7.842204 3.453379 10.519915 7.715253 48 H 5.891711 6.772226 4.156459 11.299702 6.749570 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708457 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910389 2.514891 1.500274 2.483938 17 C 7.098268 4.665252 4.789989 3.907889 4.700732 18 C 6.752678 4.300410 4.266446 3.664361 4.344101 19 C 10.825849 8.916105 8.950533 8.913862 9.235411 20 C 7.605848 5.292485 5.289367 4.924616 5.460780 21 C 8.636751 6.387334 6.564552 6.147528 6.741831 22 C 9.598149 7.465666 7.632217 7.344281 7.854455 23 C 9.655092 7.626736 7.652583 7.541517 7.913177 24 C 8.746781 6.739027 6.594034 6.587618 6.859213 25 C 7.684860 5.525037 5.328491 5.224148 5.555848 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895516 3.607927 2.533544 3.604943 3.644314 28 C 4.458022 4.743726 3.805638 4.753716 4.658002 29 C 4.512471 5.090791 4.347780 5.118881 5.137957 30 C 3.955890 4.385549 3.843105 4.429616 4.712994 31 C 3.282024 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112795 6.634671 7.549709 33 H 1.081845 2.835850 3.693489 4.727943 5.891461 34 H 4.678838 2.639629 1.925447 2.493356 3.038000 35 H 4.661552 2.758407 2.164188 1.094523 2.151576 36 H 7.967158 5.605676 5.842034 4.944152 5.711158 37 H 8.836508 6.577314 6.873660 6.320316 7.015024 38 H 10.449348 8.352247 8.607469 8.279324 8.827950 39 H 9.029984 7.175157 6.921701 7.060612 7.207596 40 H 7.098953 4.990207 4.577617 4.591206 4.798219 41 H 4.383753 3.860811 2.731997 3.841457 3.759703 42 H 5.329134 6.138610 5.431251 6.169268 6.104894 43 H 4.452597 5.054858 4.690676 5.112220 5.449763 44 H 2.656469 1.091955 2.190955 2.684759 4.146545 45 H 3.294125 1.092576 2.170771 2.846432 4.223282 46 H 6.173272 4.192967 2.779961 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630251 7.426639 28 C 6.122748 8.518884 7.933442 11.979819 8.807805 29 C 6.565252 8.951561 8.558272 12.997378 9.579111 30 C 5.852584 8.154457 7.944981 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503692 7.752558 32 H 7.061917 8.516969 7.751034 10.185373 8.072694 33 H 5.515827 7.240254 7.079806 11.542845 8.082545 34 H 2.491919 4.253090 3.245571 7.158128 3.854792 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673849 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332193 9.902363 6.993501 42 H 7.629357 10.017664 9.636414 14.026527 10.653503 43 H 6.493650 8.696817 8.632102 13.639711 9.852286 44 H 3.085725 4.702778 4.656291 9.625829 5.809355 45 H 2.637747 3.936111 3.486969 7.938661 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060633 47 H 2.708764 4.544410 4.408678 9.406185 5.572384 48 H 3.437421 5.731246 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123138 9.075176 7.947806 6.724439 27 C 8.782012 9.704683 9.461759 8.220609 7.116983 28 C 10.163062 11.090743 10.831124 9.572621 8.489507 29 C 10.892957 11.918252 11.787621 10.588481 9.427117 30 C 10.339114 11.458734 11.488429 10.386131 9.141880 31 C 8.975973 10.114886 10.198923 9.144987 7.872255 32 H 9.053378 9.629233 9.314256 8.361004 7.699291 33 H 9.091677 10.148116 10.313983 9.439598 8.297571 34 H 5.215727 6.099657 5.915435 4.758484 3.565488 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370147 9.180078 8.803829 7.506895 6.502189 42 H 11.972693 12.989643 12.834080 11.616246 10.474422 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799324 7.974230 8.296365 7.510669 6.251665 45 H 5.389514 6.443345 6.650230 5.853007 4.671574 46 H 6.403726 7.387320 7.278052 6.132519 4.910840 47 H 6.747082 7.898796 8.071279 7.124264 5.824657 48 H 7.806997 8.905295 8.910976 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128295 5.026614 5.588484 6.201412 6.276400 33 H 3.343491 4.180210 4.582306 4.319455 3.499384 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002712 4.066437 36 H 7.256271 8.304995 9.582300 9.978378 9.131674 37 H 8.384834 9.229298 10.591898 11.206380 10.530416 38 H 10.111555 10.739031 12.125667 12.921166 12.414012 39 H 8.165599 8.256181 9.561238 10.672348 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316610 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148639 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884750 4.166889 5.139741 5.204243 4.243248 45 H 3.452382 4.429403 5.663515 6.124897 5.460410 46 H 3.367294 3.678298 4.788379 5.529356 5.330206 47 H 4.012334 4.694848 5.621118 5.981811 5.465588 48 H 2.673331 3.130687 3.898247 4.278013 3.953333 31 32 33 34 35 31 C 0.000000 32 H 5.765104 0.000000 33 H 2.923741 4.161780 0.000000 34 H 4.428956 5.334685 5.232332 0.000000 35 H 2.809102 7.021336 4.432182 3.504574 0.000000 36 H 7.770868 9.369035 8.079059 5.293837 5.189718 37 H 9.150064 9.530278 9.187140 5.767119 6.830591 38 H 11.056212 10.482747 10.976214 7.137424 8.952040 39 H 9.440853 8.336116 9.793504 5.012671 8.070628 40 H 7.102158 7.107985 7.730249 2.716206 5.607878 41 H 3.368908 4.894419 4.872148 3.168251 4.475991 42 H 3.388129 6.874993 5.084809 6.928549 6.007213 43 H 2.136695 6.994627 3.768599 6.552640 4.549414 44 H 2.963515 5.171016 2.558620 3.554025 2.463542 45 H 4.145789 4.704927 3.727213 2.415850 3.244857 46 H 4.338611 7.416751 6.383719 2.593183 3.061133 47 H 4.487504 8.574188 6.704177 3.870358 2.512361 48 H 3.169654 7.585870 5.750033 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928779 10.237815 7.437198 5.490283 42 H 11.039704 12.288913 13.997008 11.662162 9.535602 43 H 9.619782 11.152341 13.138352 11.558963 9.227514 44 H 5.561327 6.821814 8.794894 8.040388 5.806822 45 H 4.831757 5.590709 7.306864 6.367441 4.283761 46 H 5.850438 6.833832 8.405835 6.368473 4.053221 47 H 5.452657 6.920068 8.816280 7.554336 5.194632 48 H 6.739177 8.085939 9.891296 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629421 6.213095 4.703859 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473685 6.490513 6.182861 4.678267 4.364260 47 H 4.832825 6.898155 6.074268 4.791020 4.919621 48 H 3.438910 5.178075 4.689218 4.427452 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7383528813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000009 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2377 575. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000657 0.000000264 0.000001702 2 9 -0.000001033 0.000000502 0.000001370 3 9 -0.000002952 0.000000294 -0.000001055 4 8 -0.000000584 0.000000019 -0.000000499 5 7 0.000000256 0.000000004 -0.000000280 6 7 0.000000155 -0.000000158 -0.000000714 7 7 -0.000000544 0.000000064 -0.000000644 8 7 0.000000440 -0.000000020 0.000000347 9 7 0.000003181 -0.000001038 -0.000002172 10 6 0.000000034 -0.000000457 -0.000001168 11 6 -0.000000364 0.000000115 -0.000000023 12 6 -0.000000002 0.000000104 0.000000320 13 6 -0.000000599 0.000000084 0.000000205 14 6 -0.000000635 0.000000273 0.000000865 15 6 -0.000001238 0.000000340 0.000000737 16 6 0.000000101 0.000000152 0.000000900 17 6 0.000001352 0.000000002 0.000001254 18 6 0.000001203 -0.000000108 0.000000527 19 6 0.000002717 -0.000000591 -0.000001821 20 6 0.000001601 -0.000000272 -0.000000062 21 6 0.000002311 -0.000000372 0.000000070 22 6 0.000002769 -0.000000578 -0.000000434 23 6 0.000002430 -0.000000706 -0.000001170 24 6 0.000001654 -0.000000550 -0.000001280 25 6 0.000001274 -0.000000361 -0.000000743 26 6 -0.000001358 0.000000294 0.000000154 27 6 -0.000001847 0.000000247 -0.000000421 28 6 -0.000002433 0.000000288 -0.000000401 29 6 -0.000002726 0.000000505 0.000000136 30 6 -0.000002249 0.000000538 0.000000781 31 6 -0.000001559 0.000000362 0.000000838 32 1 0.000000124 -0.000000333 -0.000001723 33 1 -0.000000382 0.000000097 0.000000563 34 1 -0.000000136 -0.000000057 -0.000000435 35 1 -0.000000657 0.000000352 0.000001384 36 1 0.000001798 -0.000000016 0.000001586 37 1 0.000002554 -0.000000312 0.000000651 38 1 0.000003277 -0.000000612 -0.000000329 39 1 0.000001408 -0.000000594 -0.000001883 40 1 0.000000704 -0.000000303 -0.000000886 41 1 -0.000001699 0.000000122 -0.000000920 42 1 -0.000003218 0.000000573 0.000000103 43 1 -0.000002358 0.000000642 0.000001251 44 1 0.000000145 0.000000120 0.000000934 45 1 0.000000592 -0.000000039 0.000000215 46 1 -0.000001185 0.000000242 0.000000213 47 1 -0.000001199 0.000000434 0.000001192 48 1 -0.000001779 0.000000443 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 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 0.000000356 RMS 0.000000050 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 41 DE= 4.73D-11 DEPred=-7.03D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00174 0.00220 0.00326 0.00380 0.00624 Eigenvalues --- 0.00834 0.00977 0.01124 0.01287 0.01645 Eigenvalues --- 0.01682 0.01819 0.01922 0.02047 0.02049 Eigenvalues --- 0.02108 0.02121 0.02131 0.02161 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02244 0.02259 0.02275 0.02393 Eigenvalues --- 0.02399 0.02575 0.03458 0.04276 0.04591 Eigenvalues --- 0.04870 0.05233 0.05418 0.05490 0.05620 Eigenvalues --- 0.05631 0.05902 0.06245 0.06904 0.07183 Eigenvalues --- 0.07493 0.08117 0.08504 0.09698 0.12561 Eigenvalues --- 0.15125 0.15686 0.15885 0.15944 0.15977 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16011 Eigenvalues --- 0.16023 0.16084 0.16169 0.16385 0.17163 Eigenvalues --- 0.19313 0.19498 0.20271 0.21794 0.22071 Eigenvalues --- 0.22494 0.22913 0.23438 0.23690 0.23889 Eigenvalues --- 0.24220 0.24668 0.24782 0.24952 0.25006 Eigenvalues --- 0.25028 0.25139 0.25707 0.25927 0.27626 Eigenvalues --- 0.29494 0.29831 0.30854 0.31759 0.31855 Eigenvalues --- 0.33264 0.33735 0.34435 0.34471 0.34536 Eigenvalues --- 0.34634 0.34774 0.34954 0.35253 0.35397 Eigenvalues --- 0.35446 0.35459 0.35493 0.35529 0.35598 Eigenvalues --- 0.35937 0.35994 0.36145 0.36733 0.38743 Eigenvalues --- 0.40380 0.41473 0.41665 0.42319 0.43127 Eigenvalues --- 0.43684 0.44575 0.45274 0.45782 0.46042 Eigenvalues --- 0.46518 0.46675 0.46999 0.47165 0.47710 Eigenvalues --- 0.48001 0.49045 0.49740 0.51332 0.52229 Eigenvalues --- 0.52533 0.53025 0.54886 0.55528 0.59995 Eigenvalues --- 0.63364 0.67055 1.22579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.18188466D-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= 1.73668894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80026 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82822 0.00000 0.00000 0.00002 0.00002 -0.82819 D33 -2.95487 0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.403558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119657 6.736501 2 9 0 -1.797664 10.945883 2.997552 3 9 0 2.390510 9.338950 -0.058564 4 8 0 1.183792 8.321246 4.467300 5 7 0 1.089591 11.288352 4.951489 6 7 0 2.380310 11.056168 5.306904 7 7 0 2.207915 12.979264 4.100033 8 7 0 -0.464175 7.306555 6.529533 9 7 0 3.547497 3.961784 12.095197 10 6 0 2.998393 12.101615 4.772828 11 6 0 1.013052 12.426452 4.230398 12 6 0 0.044746 10.325490 5.218955 13 6 0 0.056105 9.132834 4.226557 14 6 0 -1.258602 8.306154 4.409906 15 6 0 -1.273467 7.082552 3.494816 16 6 0 -1.413320 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795900 4.484087 11.367618 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236119 6.214709 10.099589 22 6 0 0.649541 5.596020 10.963732 23 6 0 1.879975 5.119880 10.482094 24 6 0 2.202341 5.275829 9.125384 25 6 0 1.306839 5.895398 8.269762 26 6 0 0.171282 9.633478 2.796611 27 6 0 1.243893 9.246864 1.991606 28 6 0 1.344328 9.730048 0.695736 29 6 0 0.411946 10.598505 0.148767 30 6 0 -0.658582 10.996631 0.942515 31 6 0 -0.756385 10.512127 2.236410 32 1 0 4.065629 12.236347 4.884236 33 1 0 0.075988 12.806620 3.845985 34 1 0 1.023094 7.875885 5.318510 35 1 0 -2.099666 8.957345 4.151950 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176800 6.588302 10.491739 38 1 0 0.400914 5.480828 12.013244 39 1 0 3.152177 4.908309 8.751788 40 1 0 1.554218 6.010510 7.220110 41 1 0 1.994664 8.573236 2.384643 42 1 0 0.525788 10.954942 -0.868323 43 1 0 -1.413898 11.680531 0.572687 44 1 0 -0.909036 10.855417 5.176027 45 1 0 0.183135 9.947461 6.234664 46 1 0 -0.412206 6.443207 3.702366 47 1 0 -2.183654 6.497909 3.645908 48 1 0 -1.231975 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503055 5.531111 3.007828 0.000000 6 N 6.200228 4.775011 5.633576 3.101030 1.358744 7 N 7.520325 4.625447 5.529842 4.783392 2.198820 8 N 2.566810 5.243834 7.462096 2.828109 4.556218 9 N 9.351185 12.653676 13.340406 9.098177 10.523899 10 C 7.374616 5.243041 5.598588 4.204439 2.082508 11 C 6.329511 3.407655 5.461250 4.115579 1.349483 12 C 3.972565 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930315 5.580553 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970518 18 C 2.547479 6.286252 8.831758 4.135875 5.498205 19 C 8.184978 11.528817 12.421420 8.058354 9.506641 20 C 3.980181 7.574526 9.568790 4.824406 6.287604 21 C 4.688515 8.675330 10.947517 6.178700 7.348625 22 C 6.063534 9.903023 11.769941 7.065120 8.291161 23 C 6.766138 10.172792 11.365152 6.849173 8.322400 24 C 6.302846 9.257422 10.044364 5.657716 7.403380 25 C 4.991145 7.933570 9.077081 4.512051 6.335778 26 C 5.213994 2.374770 3.628187 2.353366 2.867996 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539234 29 C 7.774680 3.621964 2.354609 4.942811 4.899106 30 C 6.842982 2.350162 3.612067 4.793342 4.383274 31 C 5.525122 1.360788 4.067702 3.679825 3.373694 32 H 8.292078 6.293097 5.969271 4.879224 3.124103 33 H 6.254573 2.773581 5.712027 4.661742 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432791 35 H 2.829528 2.319077 6.167311 3.359339 4.030412 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402482 8.691191 11.471732 6.698459 7.610608 38 H 6.755548 10.769552 12.828567 8.100750 9.168969 39 H 7.133149 9.698683 9.891057 5.820612 7.707236 40 H 4.943004 7.309104 8.047172 3.613126 5.763517 41 H 6.557756 4.515181 2.590805 2.249105 3.844439 42 H 8.805661 4.510377 2.596985 5.986501 5.856556 43 H 7.269887 2.562607 4.511652 5.762013 5.059167 44 H 3.720700 2.354484 6.370842 3.362179 2.057270 45 H 3.610646 3.924194 6.696828 2.601819 2.065475 46 H 4.260966 4.763438 5.512272 2.580575 5.224092 47 H 3.561001 4.511521 6.535871 3.916496 5.947018 48 H 4.658548 3.647258 4.817543 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862666 6.724743 0.000000 9 N 9.888050 12.125678 7.632668 0.000000 10 C 1.326734 1.359330 6.169926 10.962456 0.000000 11 C 2.214936 1.322986 5.803583 11.829163 2.083586 12 C 2.448772 3.601916 3.330253 10.002436 3.475296 13 C 3.204417 4.409231 2.984910 10.042164 4.215344 14 C 4.648533 5.826724 2.474496 10.051658 5.714827 15 C 5.694152 6.874410 3.148752 10.341539 6.713650 16 C 4.973413 6.488397 1.307174 8.894328 6.195689 17 C 6.467092 8.141609 2.311201 7.761574 7.735621 18 C 5.752780 7.664204 1.378963 6.862529 7.069676 19 C 8.949705 11.195157 6.480854 1.169218 10.077648 20 C 6.247272 8.349394 2.458050 5.398906 7.556269 21 C 7.297620 9.366279 3.740245 4.834654 8.572754 22 C 8.050372 10.200548 4.881435 3.514127 9.282627 23 C 7.891289 10.129569 5.089138 2.593052 9.087970 24 C 6.929991 9.197667 4.239409 3.515103 8.134481 25 C 6.046852 8.269204 2.855915 4.836668 7.321682 26 C 3.633926 4.128082 4.444445 11.403098 4.241425 27 C 3.944138 4.393815 5.222555 11.632765 4.354660 28 C 4.908638 4.784603 6.570936 12.964356 4.998294 29 C 5.539882 4.950356 7.233167 14.021232 5.507358 30 C 5.318487 4.702931 6.698450 13.840610 5.409783 31 C 4.422982 4.283331 5.365817 12.594684 4.801900 32 H 2.100421 2.148954 6.894126 10.987939 1.081461 33 H 3.241646 2.153940 6.143609 12.583004 3.145874 34 H 3.457798 5.378937 2.000671 8.222913 4.696420 35 H 5.080272 5.893537 3.324582 10.951770 6.021804 36 H 7.355867 9.004847 3.354755 7.717033 8.605909 37 H 7.713454 9.651662 4.089351 5.638143 8.974118 38 H 8.943010 11.050371 5.844034 3.495024 10.149154 39 H 7.089371 9.363267 4.875243 3.497223 8.221887 40 H 5.459070 7.663271 2.496104 5.651276 6.721338 41 H 3.853996 4.732982 4.983020 10.861475 4.377255 42 H 6.448482 5.622454 8.307769 15.036217 6.265079 43 H 6.099070 5.219809 7.451018 14.729655 6.106292 44 H 3.298064 3.922228 3.824174 10.735817 4.121114 45 H 2.630123 4.224714 2.735022 9.027354 3.834451 46 H 5.626020 7.052887 2.956509 9.606057 6.692956 47 H 6.660811 7.842198 3.453377 10.519910 7.715250 48 H 5.891697 6.772217 4.156458 11.299699 6.749555 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395299 2.910386 2.514891 1.500274 2.483938 17 C 7.098255 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825878 8.916103 8.950535 8.913862 9.235409 20 C 7.605859 5.292482 5.289367 4.924616 5.460779 21 C 8.636758 6.387331 6.564552 6.147528 6.741829 22 C 9.598163 7.465663 7.632218 7.344281 7.854453 23 C 9.655116 7.626735 7.652584 7.541517 7.913175 24 C 8.746811 6.739027 6.594036 6.587619 6.859211 25 C 7.684884 5.525036 5.328493 5.224148 5.555846 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895543 3.607931 2.533545 3.604940 3.644309 28 C 4.458046 4.743730 3.805638 4.753712 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955872 4.385549 3.843104 4.429615 4.712997 31 C 3.282002 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634670 7.549704 33 H 1.081845 2.835847 3.693499 4.727932 5.891460 34 H 4.678862 2.639629 1.925447 2.493356 3.037997 35 H 4.661531 2.758409 2.164188 1.094523 2.151576 36 H 7.967141 5.605670 5.842033 4.944152 5.711159 37 H 8.836506 6.577309 6.873659 6.320316 7.015023 38 H 10.449359 8.352243 8.607469 8.279324 8.827949 39 H 9.030022 7.175158 6.921704 7.060613 7.207594 40 H 7.098982 4.990208 4.577620 4.591207 4.798217 41 H 4.383794 3.860816 2.731997 3.841453 3.759695 42 H 5.329139 6.138612 5.431250 6.169265 6.104892 43 H 4.452565 5.054857 4.690676 5.112220 5.449768 44 H 2.656462 1.091955 2.190955 2.684750 4.146540 45 H 3.294122 1.092576 2.170771 2.846443 4.223288 46 H 6.173282 4.192967 2.779962 2.165080 1.092524 47 H 6.760783 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630257 7.426642 28 C 6.122746 8.518882 7.933443 11.979826 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852582 8.154452 7.944979 12.768298 9.093751 31 C 4.508961 6.789747 6.584482 11.503693 7.752557 32 H 7.061938 8.517010 7.751086 10.185479 8.072766 33 H 5.515805 7.240217 7.079786 11.542852 8.082534 34 H 2.491921 4.253093 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993506 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696811 8.632099 13.639712 9.852285 44 H 3.085703 4.702748 4.656265 9.625809 5.809331 45 H 2.637758 3.936121 3.486973 7.938653 4.365461 46 H 2.766987 4.826325 4.181337 8.537341 5.060631 47 H 2.708765 4.544411 4.408677 9.406181 5.572382 48 H 3.437421 5.731246 5.398540 10.210167 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947809 6.724442 27 C 8.782015 9.704688 9.461765 8.220616 7.116989 28 C 10.163064 11.090747 10.831130 9.572628 8.489512 29 C 10.892957 11.918254 11.787625 10.588486 9.427121 30 C 10.339113 11.458734 11.488431 10.386135 9.141882 31 C 8.975971 10.114884 10.198923 9.144989 7.872256 32 H 9.053456 9.629324 9.314355 8.361099 7.699373 33 H 9.091659 10.148106 10.313985 9.439610 8.297577 34 H 5.215731 6.099661 5.915439 4.758488 3.565492 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180084 8.803837 7.506904 6.502196 42 H 11.972694 12.989645 12.834085 11.616252 10.474427 43 H 11.046458 12.216909 12.332400 11.280338 10.005756 44 H 6.799298 7.974205 8.296344 7.510652 6.251647 45 H 5.389514 6.443343 6.650224 5.852999 4.671569 46 H 6.403724 7.387318 7.278050 6.132516 4.910837 47 H 6.747081 7.898794 8.071276 7.124261 5.824654 48 H 7.806996 8.905294 8.910974 7.801738 6.526028 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128259 5.026580 5.588430 6.201338 6.276323 33 H 3.343516 4.180261 4.582363 4.319498 3.499399 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002706 4.066433 36 H 7.256269 8.304994 9.582298 9.978374 9.131669 37 H 8.384833 9.229299 10.591899 11.206378 10.530412 38 H 10.111556 10.739035 12.125671 12.921167 12.414010 39 H 8.165604 8.256190 9.561248 10.672356 10.610103 40 H 5.882665 6.156910 7.513086 8.506372 8.316614 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884761 4.166904 5.139759 5.204262 4.243265 45 H 3.452381 4.429399 5.663511 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330211 47 H 4.012334 4.694843 5.621112 5.981808 5.465590 48 H 2.673332 3.130679 3.898240 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765044 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334720 5.232350 0.000000 35 H 2.809100 7.021322 4.432156 3.504575 0.000000 36 H 7.770864 9.369080 8.079015 5.293841 5.189718 37 H 9.150060 9.530349 9.187111 5.767123 6.830591 38 H 11.056211 10.482840 10.976198 7.137428 8.952040 39 H 9.440857 8.336216 9.793526 5.012674 8.070629 40 H 7.102162 7.108061 7.730264 2.716211 5.607879 41 H 3.368908 4.894409 4.872205 3.168252 4.475986 42 H 3.388129 6.874911 5.084853 6.928549 6.007207 43 H 2.136695 6.994541 3.768596 6.552640 4.549411 44 H 2.963529 5.171016 2.558609 3.554017 2.463537 45 H 4.145790 4.704935 3.727205 2.415843 3.244874 46 H 4.338617 7.416758 6.383729 2.593178 3.061133 47 H 4.487508 8.574186 6.704167 3.870355 2.512361 48 H 3.169661 7.585850 5.750040 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437208 5.490291 42 H 11.039699 12.288911 13.997009 11.662170 9.535607 43 H 9.619776 11.152336 13.138349 11.558967 9.227517 44 H 5.561296 6.821785 8.794868 8.040374 5.806808 45 H 4.831768 5.590712 7.306862 6.367431 4.283755 46 H 5.850439 6.833830 8.405833 6.368469 4.053218 47 H 5.452659 6.920067 8.816278 7.554332 5.194629 48 H 6.739177 8.085938 9.891294 8.070151 5.696591 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629433 6.213115 4.703875 0.000000 45 H 4.471330 7.182259 6.132864 1.771421 0.000000 46 H 3.473678 6.490515 6.182867 4.678260 4.364260 47 H 4.832816 6.898152 6.074272 4.791012 4.919630 48 H 3.438898 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7386037048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000009 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3092 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3019 2915. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000671 0.000000176 0.000001712 2 9 -0.000001174 0.000000399 0.000001402 3 9 -0.000002939 0.000000293 -0.000001067 4 8 -0.000000567 0.000000018 -0.000000476 5 7 -0.000000157 -0.000000183 0.000000020 6 7 0.000000022 -0.000000206 -0.000001089 7 7 0.000000058 -0.000000198 -0.000000593 8 7 0.000000402 0.000000018 0.000000293 9 7 0.000003168 -0.000000826 -0.000002199 10 6 0.000000015 0.000000058 -0.000001109 11 6 -0.000000224 -0.000000025 0.000000037 12 6 0.000000130 0.000000043 0.000000306 13 6 -0.000000651 0.000000182 0.000000172 14 6 -0.000000546 0.000000265 0.000000895 15 6 -0.000001249 0.000000374 0.000000785 16 6 0.000000225 0.000000123 0.000000925 17 6 0.000001317 0.000000034 0.000001301 18 6 0.000001130 -0.000000115 0.000000502 19 6 0.000002883 -0.000001102 -0.000001646 20 6 0.000001564 -0.000000290 -0.000000059 21 6 0.000002306 -0.000000380 0.000000096 22 6 0.000002658 -0.000000500 -0.000000457 23 6 0.000002405 -0.000000522 -0.000001178 24 6 0.000001677 -0.000000510 -0.000001368 25 6 0.000001233 -0.000000351 -0.000000791 26 6 -0.000001311 0.000000242 0.000000224 27 6 -0.000001823 0.000000199 -0.000000468 28 6 -0.000002569 0.000000383 -0.000000457 29 6 -0.000002664 0.000000450 0.000000146 30 6 -0.000002206 0.000000515 0.000000795 31 6 -0.000001531 0.000000461 0.000000740 32 1 0.000000029 -0.000000340 -0.000001708 33 1 -0.000000479 0.000000263 0.000000499 34 1 -0.000000154 -0.000000067 -0.000000456 35 1 -0.000000685 0.000000402 0.000001374 36 1 0.000001836 0.000000017 0.000001549 37 1 0.000002563 -0.000000307 0.000000664 38 1 0.000003290 -0.000000618 -0.000000303 39 1 0.000001450 -0.000000610 -0.000001882 40 1 0.000000706 -0.000000284 -0.000000908 41 1 -0.000001683 0.000000110 -0.000000879 42 1 -0.000003221 0.000000566 0.000000138 43 1 -0.000002355 0.000000641 0.000001254 44 1 0.000000059 0.000000170 0.000000876 45 1 0.000000562 -0.000000075 0.000000227 46 1 -0.000001184 0.000000239 0.000000219 47 1 -0.000001216 0.000000427 0.000001197 48 1 -0.000001774 0.000000439 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 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 0.000000383 RMS 0.000000053 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 42 DE= -5.41D-11 DEPred=-9.40D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00166 0.00225 0.00323 0.00382 0.00626 Eigenvalues --- 0.00835 0.00984 0.01126 0.01286 0.01644 Eigenvalues --- 0.01680 0.01819 0.01924 0.02047 0.02050 Eigenvalues --- 0.02105 0.02121 0.02131 0.02160 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02245 0.02259 0.02275 0.02388 Eigenvalues --- 0.02400 0.02568 0.03476 0.04293 0.04589 Eigenvalues --- 0.04864 0.05231 0.05406 0.05483 0.05619 Eigenvalues --- 0.05631 0.05908 0.06326 0.06885 0.07180 Eigenvalues --- 0.07498 0.08130 0.08499 0.09701 0.12572 Eigenvalues --- 0.15132 0.15677 0.15890 0.15945 0.15977 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16085 0.16172 0.16386 0.17157 Eigenvalues --- 0.19289 0.19498 0.20353 0.21811 0.22064 Eigenvalues --- 0.22494 0.22913 0.23427 0.23713 0.23815 Eigenvalues --- 0.24235 0.24672 0.24798 0.24950 0.25008 Eigenvalues --- 0.25028 0.25133 0.25725 0.25966 0.27670 Eigenvalues --- 0.29496 0.29845 0.30847 0.31760 0.31868 Eigenvalues --- 0.33290 0.33741 0.34436 0.34472 0.34537 Eigenvalues --- 0.34635 0.34771 0.34960 0.35253 0.35397 Eigenvalues --- 0.35447 0.35459 0.35493 0.35529 0.35603 Eigenvalues --- 0.35936 0.35992 0.36142 0.36735 0.38694 Eigenvalues --- 0.40353 0.41474 0.41676 0.42321 0.43124 Eigenvalues --- 0.43693 0.44533 0.45273 0.45795 0.46032 Eigenvalues --- 0.46548 0.46675 0.47003 0.47167 0.47718 Eigenvalues --- 0.48001 0.49042 0.49723 0.51362 0.52197 Eigenvalues --- 0.52523 0.53037 0.54919 0.55518 0.60075 Eigenvalues --- 0.63323 0.67140 1.22588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.60977515D-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= 1.66246003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00002 -0.00002 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.670115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119644 6.736498 2 9 0 -1.797685 10.945870 2.997539 3 9 0 2.390511 9.338963 -0.058560 4 8 0 1.183783 8.321253 4.467298 5 7 0 1.089595 11.288342 4.951499 6 7 0 2.380300 11.056148 5.306954 7 7 0 2.207963 12.979232 4.100056 8 7 0 -0.464178 7.306558 6.529531 9 7 0 3.547517 3.961810 12.095192 10 6 0 2.998411 12.101583 4.772886 11 6 0 1.013090 12.426435 4.230391 12 6 0 0.044731 10.325495 5.218948 13 6 0 0.056094 9.132837 4.226553 14 6 0 -1.258611 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413326 7.884817 5.841462 17 6 0 -2.156260 7.391110 8.101586 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795914 4.484105 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236115 6.214712 10.099586 22 6 0 0.649549 5.596027 10.963728 23 6 0 1.879985 5.119893 10.482089 24 6 0 2.202349 5.275845 9.125378 25 6 0 1.306844 5.895410 8.269758 26 6 0 0.171271 9.633480 2.796606 27 6 0 1.243887 9.246872 1.991606 28 6 0 1.344324 9.730055 0.695735 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658596 10.996625 0.942506 31 6 0 -0.756400 10.512122 2.236401 32 1 0 4.065645 12.236304 4.884325 33 1 0 0.076042 12.806610 3.845945 34 1 0 1.023086 7.875893 5.318509 35 1 0 -2.099677 8.957344 4.151949 36 1 0 -2.712870 7.262600 9.018674 37 1 0 -1.176797 6.588300 10.491736 38 1 0 0.400924 5.480834 12.013240 39 1 0 3.152187 4.908330 8.751782 40 1 0 1.554221 6.010524 7.220105 41 1 0 1.994661 8.573249 2.384646 42 1 0 0.525782 10.954943 -0.868327 43 1 0 -1.413915 11.680520 0.572675 44 1 0 -0.909044 10.855433 5.176003 45 1 0 0.183100 9.947468 6.234660 46 1 0 -0.412213 6.443209 3.702361 47 1 0 -2.183661 6.497908 3.645906 48 1 0 -1.231985 7.385325 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391100 3.503089 5.531108 3.007814 0.000000 6 N 6.200211 4.775052 5.633611 3.101021 1.358744 7 N 7.520342 4.625508 5.529826 4.783365 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556205 9 N 9.351186 12.653678 13.340394 9.098172 10.523868 10 C 7.374610 5.243097 5.598615 4.204421 2.082509 11 C 6.329538 3.407705 5.461216 4.115554 1.349483 12 C 3.972572 2.951952 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767917 3.930305 5.580559 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498193 19 C 8.184979 11.528820 12.421410 8.058350 9.506613 20 C 3.980181 7.574529 9.568786 4.824402 6.287585 21 C 4.688516 8.675334 10.947513 6.178696 7.348607 22 C 6.063535 9.903027 11.769934 7.065116 8.291139 23 C 6.766138 10.172795 11.365143 6.849169 8.322374 24 C 6.302846 9.257423 10.044355 5.657712 7.403352 25 C 4.991145 7.933571 9.077074 4.512046 6.335753 26 C 5.213997 2.374770 3.628187 2.353365 2.868005 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029291 4.539237 29 C 7.774686 3.621964 2.354609 4.942810 4.899119 30 C 6.842988 2.350162 3.612067 4.793342 4.383296 31 C 5.525127 1.360788 4.067702 3.679825 3.373717 32 H 8.292062 6.293157 5.969320 4.879208 3.124103 33 H 6.254622 2.773626 5.711962 4.661716 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432773 35 H 2.829528 2.319073 6.167318 3.359339 4.030420 36 H 2.444223 7.117451 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471730 6.698456 7.610595 38 H 6.755549 10.769558 12.828561 8.100746 9.168948 39 H 7.133149 9.698682 9.891046 5.820607 7.707204 40 H 4.943003 7.309103 8.047165 3.613121 5.763491 41 H 6.557758 4.515181 2.590805 2.249103 3.844426 42 H 8.805667 4.510377 2.596984 5.986500 5.856570 43 H 7.269893 2.562607 4.511652 5.762013 5.059195 44 H 3.720730 2.354478 6.370824 3.362180 2.057272 45 H 3.610632 3.924191 6.696833 2.601828 2.065473 46 H 4.260963 4.763429 5.512275 2.580577 5.224087 47 H 3.560996 4.511510 6.535879 3.916497 5.947019 48 H 4.658545 3.647245 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862631 6.724724 0.000000 9 N 9.887982 12.125613 7.632667 0.000000 10 C 1.326734 1.359329 6.169894 10.962370 0.000000 11 C 2.214935 1.322987 5.803577 11.829128 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204423 4.409229 2.984909 10.042162 4.215348 14 C 4.648531 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713653 16 C 4.973393 6.488397 1.307174 8.894328 6.195675 17 C 6.467059 8.141608 2.311201 7.761575 7.735595 18 C 5.752739 7.664187 1.378963 6.862530 7.069638 19 C 8.949640 11.195098 6.480854 1.169218 10.077568 20 C 6.247220 8.349362 2.458050 5.398906 7.556214 21 C 7.297565 9.366248 3.740245 4.834654 8.572697 22 C 8.050311 10.200507 4.881435 3.514127 9.282560 23 C 7.891227 10.129517 5.089138 2.593052 9.087896 24 C 6.929930 9.197612 4.239409 3.515104 8.134408 25 C 6.046796 8.269157 2.855915 4.836669 7.321618 26 C 3.633957 4.128093 4.444445 11.403094 4.241454 27 C 3.944167 4.393805 5.222554 11.632757 4.354681 28 C 4.908677 4.784603 6.570935 12.964348 4.998331 29 C 5.539930 4.950382 7.233167 14.021225 5.507414 30 C 5.318537 4.702979 6.698450 13.840606 5.409846 31 C 4.423024 4.283374 5.365817 12.594682 4.801952 32 H 2.100422 2.148954 6.894084 10.987825 1.081461 33 H 3.241646 2.153940 6.143618 12.582992 3.145874 34 H 3.457772 5.378906 2.000668 8.222909 4.696389 35 H 5.080277 5.893559 3.324582 10.951769 6.021819 36 H 7.355832 9.004848 3.354755 7.717034 8.605882 37 H 7.713402 9.651641 4.089351 5.638144 8.974068 38 H 8.942949 11.050332 5.844034 3.495024 10.149087 39 H 7.089310 9.363203 4.875243 3.497224 8.221809 40 H 5.459018 7.663222 2.496104 5.651276 6.721277 41 H 3.854010 4.732950 4.983018 10.861465 4.377253 42 H 6.448533 5.622483 8.307769 15.036210 6.265139 43 H 6.099123 5.219873 7.451018 14.729653 6.106364 44 H 3.298063 3.922233 3.824194 10.735834 4.121116 45 H 2.630114 4.224713 2.735018 9.027360 3.834445 46 H 5.626016 7.052877 2.956512 9.606061 6.692949 47 H 6.660809 7.842205 3.453379 10.519915 7.715253 48 H 5.891710 6.772226 4.156459 11.299703 6.749570 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708457 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910389 2.514892 1.500274 2.483938 17 C 7.098269 4.665252 4.789990 3.907889 4.700731 18 C 6.752678 4.300410 4.266446 3.664361 4.344100 19 C 10.825848 8.916104 8.950533 8.913862 9.235412 20 C 7.605848 5.292485 5.289367 4.924616 5.460780 21 C 8.636750 6.387334 6.564552 6.147528 6.741831 22 C 9.598149 7.465666 7.632217 7.344281 7.854455 23 C 9.655091 7.626736 7.652583 7.541517 7.913177 24 C 8.746781 6.739026 6.594034 6.587618 6.859214 25 C 7.684860 5.525036 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895517 3.607927 2.533544 3.604943 3.644314 28 C 4.458024 4.743727 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137957 30 C 3.955891 4.385549 3.843104 4.429616 4.712993 31 C 3.282025 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112795 6.634671 7.549709 33 H 1.081845 2.835850 3.693490 4.727944 5.891462 34 H 4.678839 2.639629 1.925447 2.493357 3.038000 35 H 4.661552 2.758407 2.164188 1.094523 2.151575 36 H 7.967159 5.605677 5.842035 4.944152 5.711157 37 H 8.836507 6.577313 6.873660 6.320316 7.015024 38 H 10.449347 8.352246 8.607469 8.279324 8.827951 39 H 9.029984 7.175157 6.921701 7.060613 7.207597 40 H 7.098953 4.990207 4.577617 4.591206 4.798220 41 H 4.383755 3.860811 2.731997 3.841457 3.759702 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452598 5.054858 4.690676 5.112220 5.449763 44 H 2.656468 1.091955 2.190955 2.684759 4.146545 45 H 3.294124 1.092576 2.170771 2.846432 4.223282 46 H 6.173272 4.192967 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630251 7.426639 28 C 6.122748 8.518884 7.933442 11.979819 8.807805 29 C 6.565252 8.951561 8.558272 12.997378 9.579111 30 C 5.852584 8.154456 7.944980 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503692 7.752557 32 H 7.061917 8.516970 7.751034 10.185373 8.072694 33 H 5.515828 7.240255 7.079806 11.542844 8.082544 34 H 2.491919 4.253090 3.245571 7.158128 3.854793 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673849 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332193 9.902363 6.993502 42 H 7.629357 10.017664 9.636414 14.026527 10.653503 43 H 6.493650 8.696817 8.632101 13.639711 9.852286 44 H 3.085725 4.702778 4.656291 9.625828 5.809355 45 H 2.637747 3.936112 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060634 47 H 2.708764 4.544409 4.408678 9.406185 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123138 9.075176 7.947806 6.724439 27 C 8.782012 9.704683 9.461759 8.220609 7.116984 28 C 10.163062 11.090743 10.831124 9.572621 8.489507 29 C 10.892957 11.918252 11.787621 10.588481 9.427117 30 C 10.339114 11.458734 11.488429 10.386131 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053378 9.629233 9.314256 8.361004 7.699291 33 H 9.091676 10.148115 10.313982 9.439598 8.297571 34 H 5.215727 6.099657 5.915435 4.758484 3.565488 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370147 9.180078 8.803829 7.506896 6.502189 42 H 11.972693 12.989643 12.834080 11.616246 10.474423 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799323 7.974229 8.296364 7.510668 6.251665 45 H 5.389514 6.443345 6.650229 5.853006 4.671574 46 H 6.403726 7.387321 7.278053 6.132520 4.910841 47 H 6.747082 7.898797 8.071279 7.124265 5.824658 48 H 7.806997 8.905296 8.910977 7.801741 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128295 5.026614 5.588485 6.201412 6.276399 33 H 3.343492 4.180212 4.582309 4.319457 3.499385 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002712 4.066437 36 H 7.256271 8.304996 9.582300 9.978378 9.131674 37 H 8.384834 9.229297 10.591898 11.206379 10.530415 38 H 10.111555 10.739031 12.125667 12.921165 12.414011 39 H 8.165599 8.256182 9.561239 10.672348 10.610098 40 H 5.882661 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884750 4.166889 5.139741 5.204244 4.243248 45 H 3.452382 4.429404 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330206 47 H 4.012334 4.694848 5.621117 5.981810 5.465588 48 H 2.673331 3.130686 3.898246 4.278013 3.953333 31 32 33 34 35 31 C 0.000000 32 H 5.765104 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334685 5.232332 0.000000 35 H 2.809102 7.021335 4.432183 3.504574 0.000000 36 H 7.770868 9.369036 8.079060 5.293838 5.189718 37 H 9.150063 9.530279 9.187139 5.767119 6.830591 38 H 11.056212 10.482747 10.976213 7.137424 8.952040 39 H 9.440853 8.336116 9.793504 5.012671 8.070628 40 H 7.102159 7.107986 7.730249 2.716206 5.607878 41 H 3.368908 4.894420 4.872149 3.168251 4.475991 42 H 3.388129 6.874993 5.084811 6.928549 6.007213 43 H 2.136695 6.994626 3.768600 6.552640 4.549414 44 H 2.963515 5.171016 2.558620 3.554025 2.463542 45 H 4.145789 4.704927 3.727212 2.415850 3.244858 46 H 4.338611 7.416751 6.383720 2.593183 3.061133 47 H 4.487504 8.574188 6.704178 3.870358 2.512361 48 H 3.169654 7.585870 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928778 10.237815 7.437198 5.490284 42 H 11.039704 12.288913 13.997008 11.662162 9.535602 43 H 9.619782 11.152341 13.138351 11.558963 9.227514 44 H 5.561328 6.821813 8.794893 8.040387 5.806822 45 H 4.831759 5.590709 7.306863 6.367440 4.283761 46 H 5.850437 6.833832 8.405836 6.368474 4.053222 47 H 5.452656 6.920068 8.816281 7.554337 5.194633 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629421 6.213095 4.703859 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473684 6.490513 6.182860 4.678267 4.364260 47 H 4.832824 6.898154 6.074268 4.791020 4.919621 48 H 3.438909 5.178075 4.689218 4.427452 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7383359529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000010 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2279 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1952 186. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 0.000000254 0.000001746 2 9 -0.000001054 0.000000520 0.000001380 3 9 -0.000002970 0.000000301 -0.000001038 4 8 -0.000000566 0.000000018 -0.000000521 5 7 0.000000200 0.000000054 -0.000000320 6 7 0.000000287 -0.000000220 -0.000000642 7 7 -0.000000667 -0.000000022 -0.000000600 8 7 0.000000514 -0.000000058 0.000000379 9 7 0.000003165 -0.000001043 -0.000002186 10 6 -0.000000014 -0.000000423 -0.000001225 11 6 -0.000000238 0.000000242 -0.000000080 12 6 -0.000000008 0.000000058 0.000000331 13 6 -0.000000590 0.000000047 0.000000228 14 6 -0.000000623 0.000000277 0.000000832 15 6 -0.000001232 0.000000334 0.000000722 16 6 0.000000052 0.000000179 0.000000891 17 6 0.000001362 0.000000009 0.000001240 18 6 0.000001117 -0.000000084 0.000000537 19 6 0.000002768 -0.000000599 -0.000001774 20 6 0.000001577 -0.000000256 -0.000000056 21 6 0.000002307 -0.000000377 0.000000105 22 6 0.000002754 -0.000000566 -0.000000441 23 6 0.000002413 -0.000000707 -0.000001173 24 6 0.000001671 -0.000000560 -0.000001281 25 6 0.000001304 -0.000000365 -0.000000767 26 6 -0.000001365 0.000000286 0.000000178 27 6 -0.000001811 0.000000235 -0.000000437 28 6 -0.000002414 0.000000290 -0.000000434 29 6 -0.000002744 0.000000513 0.000000156 30 6 -0.000002232 0.000000538 0.000000750 31 6 -0.000001589 0.000000395 0.000000810 32 1 0.000000119 -0.000000344 -0.000001710 33 1 -0.000000382 0.000000075 0.000000569 34 1 -0.000000152 -0.000000056 -0.000000417 35 1 -0.000000666 0.000000360 0.000001384 36 1 0.000001815 -0.000000014 0.000001553 37 1 0.000002560 -0.000000316 0.000000644 38 1 0.000003276 -0.000000613 -0.000000331 39 1 0.000001412 -0.000000596 -0.000001888 40 1 0.000000703 -0.000000302 -0.000000899 41 1 -0.000001691 0.000000114 -0.000000917 42 1 -0.000003219 0.000000568 0.000000109 43 1 -0.000002352 0.000000634 0.000001256 44 1 0.000000114 0.000000142 0.000000932 45 1 0.000000592 -0.000000047 0.000000231 46 1 -0.000001179 0.000000241 0.000000218 47 1 -0.000001205 0.000000436 0.000001196 48 1 -0.000001780 0.000000448 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 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 0.000000373 RMS 0.000000054 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 43 DE= 2.96D-11 DEPred=-9.67D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00379 0.00622 Eigenvalues --- 0.00834 0.00978 0.01128 0.01287 0.01645 Eigenvalues --- 0.01682 0.01819 0.01924 0.02047 0.02050 Eigenvalues --- 0.02107 0.02121 0.02131 0.02160 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02245 0.02259 0.02273 0.02397 Eigenvalues --- 0.02400 0.02574 0.03463 0.04273 0.04595 Eigenvalues --- 0.04876 0.05233 0.05419 0.05479 0.05619 Eigenvalues --- 0.05631 0.05902 0.06247 0.06908 0.07178 Eigenvalues --- 0.07496 0.08111 0.08512 0.09703 0.12564 Eigenvalues --- 0.15126 0.15685 0.15887 0.15943 0.15977 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16023 0.16087 0.16172 0.16392 0.17160 Eigenvalues --- 0.19325 0.19491 0.20227 0.21797 0.22069 Eigenvalues --- 0.22496 0.22914 0.23436 0.23698 0.23888 Eigenvalues --- 0.24228 0.24674 0.24798 0.24952 0.25007 Eigenvalues --- 0.25036 0.25129 0.25728 0.25937 0.27711 Eigenvalues --- 0.29496 0.29824 0.30869 0.31777 0.31875 Eigenvalues --- 0.33248 0.33729 0.34437 0.34473 0.34538 Eigenvalues --- 0.34634 0.34772 0.34964 0.35253 0.35397 Eigenvalues --- 0.35445 0.35459 0.35493 0.35529 0.35596 Eigenvalues --- 0.35938 0.35998 0.36139 0.36737 0.38711 Eigenvalues --- 0.40389 0.41476 0.41667 0.42320 0.43142 Eigenvalues --- 0.43699 0.44574 0.45276 0.45790 0.46051 Eigenvalues --- 0.46499 0.46675 0.47002 0.47168 0.47719 Eigenvalues --- 0.48002 0.49035 0.49733 0.51339 0.52217 Eigenvalues --- 0.52523 0.53037 0.54911 0.55520 0.59997 Eigenvalues --- 0.63401 0.67153 1.22587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.70812603D-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= 1.73971787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80026 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47383 D19 -2.51227 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82822 0.00000 0.00000 0.00002 0.00002 -0.82819 D33 -2.95487 0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.032989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797663 10.945883 2.997553 3 9 0 2.390511 9.338950 -0.058564 4 8 0 1.183792 8.321246 4.467300 5 7 0 1.089591 11.288353 4.951489 6 7 0 2.380310 11.056169 5.306902 7 7 0 2.207912 12.979265 4.100032 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547496 3.961782 12.095197 10 6 0 2.998392 12.101617 4.772826 11 6 0 1.013050 12.426453 4.230398 12 6 0 0.044746 10.325490 5.218955 13 6 0 0.056106 9.132834 4.226557 14 6 0 -1.258601 8.306154 4.409907 15 6 0 -1.273466 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156255 7.391120 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795899 4.484085 11.367618 20 6 0 0.073525 6.373558 8.739151 21 6 0 -0.236119 6.214710 10.099589 22 6 0 0.649541 5.596020 10.963733 23 6 0 1.879974 5.119879 10.482095 24 6 0 2.202340 5.275827 9.125384 25 6 0 1.306839 5.895397 8.269762 26 6 0 0.171283 9.633478 2.796611 27 6 0 1.243893 9.246864 1.991606 28 6 0 1.344329 9.730048 0.695736 29 6 0 0.411946 10.598505 0.148767 30 6 0 -0.658582 10.996631 0.942515 31 6 0 -0.756384 10.512127 2.236410 32 1 0 4.065628 12.236349 4.884232 33 1 0 0.075985 12.806621 3.845986 34 1 0 1.023094 7.875885 5.318510 35 1 0 -2.099665 8.957345 4.151949 36 1 0 -2.712866 7.262613 9.018678 37 1 0 -1.176799 6.588304 10.491739 38 1 0 0.400915 5.480829 12.013244 39 1 0 3.152175 4.908306 8.751788 40 1 0 1.554217 6.010508 7.220110 41 1 0 1.994664 8.573236 2.384643 42 1 0 0.525789 10.954942 -0.868323 43 1 0 -1.413897 11.680531 0.572687 44 1 0 -0.909036 10.855417 5.176028 45 1 0 0.183136 9.947461 6.234664 46 1 0 -0.412206 6.443207 3.702366 47 1 0 -2.183654 6.497909 3.645908 48 1 0 -1.231974 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503054 5.531111 3.007829 0.000000 6 N 6.200228 4.775010 5.633575 3.101030 1.358744 7 N 7.520324 4.625445 5.529843 4.783393 2.198820 8 N 2.566810 5.243834 7.462097 2.828109 4.556219 9 N 9.351185 12.653676 13.340406 9.098178 10.523902 10 C 7.374616 5.243039 5.598586 4.204440 2.082508 11 C 6.329510 3.407654 5.461252 4.115580 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930316 5.580553 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970517 18 C 2.547479 6.286252 8.831758 4.135875 5.498206 19 C 8.184978 11.528817 12.421420 8.058355 9.506643 20 C 3.980181 7.574526 9.568791 4.824406 6.287605 21 C 4.688515 8.675330 10.947517 6.178700 7.348626 22 C 6.063534 9.903023 11.769941 7.065120 8.291162 23 C 6.766138 10.172792 11.365152 6.849173 8.322402 24 C 6.302846 9.257422 10.044365 5.657717 7.403383 25 C 4.991145 7.933570 9.077082 4.512051 6.335780 26 C 5.213994 2.374770 3.628187 2.353366 2.867996 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899105 30 C 6.842981 2.350162 3.612067 4.793343 4.383273 31 C 5.525121 1.360788 4.067702 3.679825 3.373693 32 H 8.292078 6.293095 5.969269 4.879225 3.124103 33 H 6.254571 2.773580 5.712029 4.661743 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432792 35 H 2.829528 2.319077 6.167311 3.359339 4.030411 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402482 8.691191 11.471732 6.698459 7.610608 38 H 6.755548 10.769552 12.828567 8.100750 9.168969 39 H 7.133149 9.698683 9.891058 5.820612 7.707238 40 H 4.943004 7.309104 8.047173 3.613127 5.763520 41 H 6.557756 4.515181 2.590805 2.249105 3.844440 42 H 8.805661 4.510377 2.596985 5.986501 5.856556 43 H 7.269886 2.562607 4.511652 5.762013 5.059166 44 H 3.720698 2.354485 6.370843 3.362179 2.057270 45 H 3.610645 3.924194 6.696828 2.601819 2.065475 46 H 4.260967 4.763439 5.512272 2.580575 5.224092 47 H 3.561002 4.511521 6.535870 3.916496 5.947018 48 H 4.658548 3.647259 4.817543 3.286349 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862667 6.724744 0.000000 9 N 9.888054 12.125682 7.632668 0.000000 10 C 1.326734 1.359330 6.169928 10.962461 0.000000 11 C 2.214936 1.322986 5.803584 11.829165 2.083586 12 C 2.448773 3.601916 3.330253 10.002437 3.475296 13 C 3.204417 4.409231 2.984910 10.042165 4.215344 14 C 4.648534 5.826724 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341539 6.713650 16 C 4.973414 6.488397 1.307174 8.894328 6.195689 17 C 6.467093 8.141609 2.311201 7.761574 7.735622 18 C 5.752782 7.664205 1.378963 6.862529 7.069678 19 C 8.949708 11.195161 6.480854 1.169218 10.077652 20 C 6.247274 8.349395 2.458050 5.398906 7.556271 21 C 7.297622 9.366280 3.740245 4.834654 8.572756 22 C 8.050374 10.200550 4.881435 3.514127 9.282630 23 C 7.891293 10.129572 5.089138 2.593052 9.087974 24 C 6.929995 9.197671 4.239409 3.515103 8.134486 25 C 6.046855 8.269207 2.855915 4.836668 7.321686 26 C 3.633925 4.128082 4.444445 11.403099 4.241424 27 C 3.944136 4.393815 5.222555 11.632765 4.354659 28 C 4.908636 4.784603 6.570936 12.964357 4.998292 29 C 5.539880 4.950354 7.233167 14.021232 5.507355 30 C 5.318485 4.702929 6.698450 13.840610 5.409781 31 C 4.422980 4.283329 5.365817 12.594685 4.801898 32 H 2.100421 2.148954 6.894128 10.987945 1.081461 33 H 3.241646 2.153940 6.143609 12.583006 3.145874 34 H 3.457799 5.378938 2.000671 8.222913 4.696422 35 H 5.080271 5.893536 3.324582 10.951770 6.021803 36 H 7.355868 9.004846 3.354755 7.717033 8.605910 37 H 7.713455 9.651662 4.089351 5.638143 8.974119 38 H 8.943012 11.050372 5.844034 3.495024 10.149157 39 H 7.089375 9.363272 4.875243 3.497223 8.221892 40 H 5.459074 7.663275 2.496104 5.651276 6.721342 41 H 3.853995 4.732983 4.983020 10.861476 4.377255 42 H 6.448480 5.622453 8.307769 15.036218 6.265077 43 H 6.099068 5.219806 7.451018 14.729655 6.106290 44 H 3.298065 3.922228 3.824173 10.735817 4.121114 45 H 2.630123 4.224714 2.735023 9.027354 3.834451 46 H 5.626020 7.052887 2.956509 9.606056 6.692956 47 H 6.660811 7.842198 3.453377 10.519910 7.715250 48 H 5.891697 6.772217 4.156457 11.299698 6.749554 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395299 2.910386 2.514891 1.500274 2.483939 17 C 7.098254 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825880 8.916104 8.950535 8.913862 9.235408 20 C 7.605860 5.292482 5.289367 4.924616 5.460778 21 C 8.636758 6.387330 6.564552 6.147528 6.741829 22 C 9.598164 7.465663 7.632217 7.344281 7.854453 23 C 9.655118 7.626735 7.652584 7.541517 7.913174 24 C 8.746814 6.739027 6.594037 6.587619 6.859210 25 C 7.684886 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895544 3.607931 2.533545 3.604940 3.644309 28 C 4.458047 4.743730 3.805638 4.753712 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955871 4.385549 3.843104 4.429615 4.712997 31 C 3.282001 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634670 7.549704 33 H 1.081845 2.835847 3.693500 4.727931 5.891460 34 H 4.678863 2.639629 1.925447 2.493356 3.037997 35 H 4.661530 2.758409 2.164188 1.094523 2.151576 36 H 7.967140 5.605670 5.842033 4.944152 5.711159 37 H 8.836505 6.577308 6.873659 6.320316 7.015023 38 H 10.449359 8.352243 8.607469 8.279324 8.827949 39 H 9.030026 7.175159 6.921704 7.060613 7.207593 40 H 7.098985 4.990209 4.577620 4.591206 4.798216 41 H 4.383796 3.860816 2.731997 3.841453 3.759694 42 H 5.329139 6.138612 5.431250 6.169265 6.104892 43 H 4.452563 5.054857 4.690676 5.112220 5.449769 44 H 2.656461 1.091955 2.190955 2.684750 4.146540 45 H 3.294122 1.092576 2.170771 2.846443 4.223288 46 H 6.173282 4.192967 2.779962 2.165080 1.092524 47 H 6.760783 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234411 6.583382 10.630258 7.426642 28 C 6.122746 8.518882 7.933443 11.979827 8.807809 29 C 6.565249 8.951557 8.558271 12.997384 9.579113 30 C 5.852582 8.154452 7.944979 12.768299 9.093751 31 C 4.508961 6.789746 6.584482 11.503693 7.752557 32 H 7.061938 8.517011 7.751088 10.185485 8.072769 33 H 5.515804 7.240215 7.079785 11.542854 8.082534 34 H 2.491921 4.253093 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696811 8.632099 13.639712 9.852285 44 H 3.085702 4.702746 4.656264 9.625809 5.809331 45 H 2.637759 3.936121 3.486973 7.938654 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210167 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075179 7.947810 6.724443 27 C 8.782015 9.704688 9.461765 8.220616 7.116989 28 C 10.163064 11.090747 10.831131 9.572629 8.489513 29 C 10.892957 11.918254 11.787625 10.588487 9.427122 30 C 10.339113 11.458734 11.488431 10.386135 9.141883 31 C 8.975971 10.114884 10.198923 9.144990 7.872257 32 H 9.053459 9.629327 9.314360 8.361105 7.699377 33 H 9.091658 10.148105 10.313986 9.439612 8.297579 34 H 5.215731 6.099661 5.915439 4.758488 3.565493 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180084 8.803837 7.506905 6.502196 42 H 11.972694 12.989645 12.834085 11.616253 10.474428 43 H 11.046458 12.216909 12.332401 11.280338 10.005756 44 H 6.799296 7.974204 8.296343 7.510652 6.251647 45 H 5.389514 6.443343 6.650224 5.853000 4.671569 46 H 6.403724 7.387318 7.278049 6.132515 4.910837 47 H 6.747081 7.898794 8.071275 7.124260 5.824654 48 H 7.806996 8.905294 8.910974 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128257 5.026578 5.588427 6.201335 6.276320 33 H 3.343517 4.180263 4.582365 4.319499 3.499399 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991276 4.939997 5.002706 4.066433 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384832 9.229299 10.591899 11.206378 10.530412 38 H 10.111556 10.739035 12.125671 12.921167 12.414010 39 H 8.165605 8.256190 9.561249 10.672356 10.610104 40 H 5.882666 6.156910 7.513087 8.506373 8.316615 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884762 4.166904 5.139759 5.204263 4.243265 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678296 4.788378 5.529358 5.330211 47 H 4.012334 4.694843 5.621111 5.981808 5.465590 48 H 2.673332 3.130679 3.898240 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765042 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334722 5.232351 0.000000 35 H 2.809100 7.021321 4.432154 3.504575 0.000000 36 H 7.770863 9.369081 8.079013 5.293840 5.189718 37 H 9.150060 9.530351 9.187109 5.767122 6.830591 38 H 11.056210 10.482843 10.976197 7.137428 8.952040 39 H 9.440858 8.336222 9.793529 5.012675 8.070629 40 H 7.102162 7.108066 7.730267 2.716211 5.607879 41 H 3.368908 4.894409 4.872207 3.168252 4.475985 42 H 3.388129 6.874908 5.084855 6.928549 6.007207 43 H 2.136695 6.994537 3.768596 6.552640 4.549411 44 H 2.963529 5.171016 2.558608 3.554017 2.463536 45 H 4.145790 4.704935 3.727205 2.415843 3.244875 46 H 4.338617 7.416758 6.383729 2.593178 3.061133 47 H 4.487508 8.574186 6.704166 3.870355 2.512361 48 H 3.169661 7.585849 5.750040 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437209 5.490292 42 H 11.039699 12.288911 13.997009 11.662171 9.535608 43 H 9.619775 11.152336 13.138349 11.558968 9.227518 44 H 5.561294 6.821784 8.794867 8.040374 5.806808 45 H 4.831767 5.590712 7.306862 6.367432 4.283756 46 H 5.850439 6.833831 8.405833 6.368468 4.053216 47 H 5.452659 6.920067 8.816278 7.554331 5.194627 48 H 6.739178 8.085938 9.891294 8.070150 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629434 6.213116 4.703876 0.000000 45 H 4.471330 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490515 6.182867 4.678260 4.364260 47 H 4.832816 6.898152 6.074273 4.791012 4.919631 48 H 3.438898 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7385991049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2906 2736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 0.000000171 0.000001714 2 9 -0.000001177 0.000000394 0.000001405 3 9 -0.000002933 0.000000290 -0.000001071 4 8 -0.000000570 0.000000021 -0.000000477 5 7 -0.000000196 -0.000000243 0.000000048 6 7 -0.000000015 -0.000000169 -0.000001118 7 7 0.000000153 -0.000000204 -0.000000577 8 7 0.000000403 0.000000018 0.000000288 9 7 0.000003176 -0.000000824 -0.000002192 10 6 0.000000021 0.000000091 -0.000001121 11 6 -0.000000234 -0.000000056 0.000000064 12 6 0.000000161 0.000000063 0.000000302 13 6 -0.000000658 0.000000195 0.000000165 14 6 -0.000000540 0.000000269 0.000000885 15 6 -0.000001252 0.000000374 0.000000789 16 6 0.000000224 0.000000118 0.000000931 17 6 0.000001321 0.000000038 0.000001294 18 6 0.000001129 -0.000000116 0.000000503 19 6 0.000002854 -0.000001095 -0.000001675 20 6 0.000001570 -0.000000295 -0.000000059 21 6 0.000002311 -0.000000382 0.000000092 22 6 0.000002674 -0.000000506 -0.000000465 23 6 0.000002412 -0.000000521 -0.000001167 24 6 0.000001669 -0.000000509 -0.000001354 25 6 0.000001231 -0.000000352 -0.000000788 26 6 -0.000001319 0.000000244 0.000000225 27 6 -0.000001832 0.000000201 -0.000000463 28 6 -0.000002579 0.000000389 -0.000000452 29 6 -0.000002661 0.000000448 0.000000145 30 6 -0.000002205 0.000000512 0.000000804 31 6 -0.000001508 0.000000448 0.000000737 32 1 0.000000018 -0.000000342 -0.000001712 33 1 -0.000000504 0.000000273 0.000000486 34 1 -0.000000146 -0.000000075 -0.000000454 35 1 -0.000000687 0.000000401 0.000001377 36 1 0.000001835 0.000000018 0.000001553 37 1 0.000002561 -0.000000306 0.000000664 38 1 0.000003288 -0.000000616 -0.000000304 39 1 0.000001448 -0.000000608 -0.000001884 40 1 0.000000706 -0.000000283 -0.000000903 41 1 -0.000001684 0.000000111 -0.000000878 42 1 -0.000003221 0.000000567 0.000000137 43 1 -0.000002357 0.000000644 0.000001252 44 1 0.000000057 0.000000169 0.000000876 45 1 0.000000560 -0.000000068 0.000000215 46 1 -0.000001184 0.000000239 0.000000219 47 1 -0.000001217 0.000000425 0.000001197 48 1 -0.000001774 0.000000440 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000060 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 44 DE= -1.23D-11 DEPred=-1.03D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00166 0.00225 0.00322 0.00382 0.00624 Eigenvalues --- 0.00835 0.00986 0.01129 0.01286 0.01645 Eigenvalues --- 0.01680 0.01819 0.01925 0.02047 0.02050 Eigenvalues --- 0.02103 0.02121 0.02131 0.02160 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02244 0.02245 0.02259 0.02274 0.02390 Eigenvalues --- 0.02402 0.02567 0.03480 0.04294 0.04592 Eigenvalues --- 0.04869 0.05231 0.05404 0.05477 0.05618 Eigenvalues --- 0.05631 0.05908 0.06330 0.06887 0.07175 Eigenvalues --- 0.07501 0.08125 0.08503 0.09705 0.12576 Eigenvalues --- 0.15126 0.15674 0.15893 0.15943 0.15978 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16088 0.16175 0.16391 0.17154 Eigenvalues --- 0.19296 0.19496 0.20329 0.21812 0.22062 Eigenvalues --- 0.22496 0.22914 0.23423 0.23720 0.23808 Eigenvalues --- 0.24242 0.24676 0.24810 0.24952 0.25009 Eigenvalues --- 0.25034 0.25125 0.25738 0.25976 0.27756 Eigenvalues --- 0.29497 0.29842 0.30860 0.31777 0.31892 Eigenvalues --- 0.33281 0.33738 0.34437 0.34475 0.34539 Eigenvalues --- 0.34634 0.34767 0.34966 0.35254 0.35397 Eigenvalues --- 0.35447 0.35459 0.35493 0.35529 0.35605 Eigenvalues --- 0.35936 0.35993 0.36137 0.36739 0.38669 Eigenvalues --- 0.40372 0.41476 0.41681 0.42322 0.43131 Eigenvalues --- 0.43698 0.44552 0.45276 0.45805 0.46044 Eigenvalues --- 0.46526 0.46675 0.47003 0.47166 0.47727 Eigenvalues --- 0.48002 0.49029 0.49720 0.51336 0.52160 Eigenvalues --- 0.52521 0.53041 0.54948 0.55510 0.60078 Eigenvalues --- 0.63341 0.67259 1.22595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.42243425D-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= 1.65695068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00003 -0.00003 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95485 -0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00002 -0.00002 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.179725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889991 8.119643 6.736498 2 9 0 -1.797686 10.945869 2.997538 3 9 0 2.390511 9.338964 -0.058560 4 8 0 1.183782 8.321253 4.467298 5 7 0 1.089595 11.288342 4.951499 6 7 0 2.380300 11.056147 5.306957 7 7 0 2.207966 12.979230 4.100058 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547518 3.961812 12.095191 10 6 0 2.998412 12.101581 4.772890 11 6 0 1.013092 12.426434 4.230391 12 6 0 0.044730 10.325495 5.218948 13 6 0 0.056093 9.132837 4.226553 14 6 0 -1.258612 8.306154 4.409904 15 6 0 -1.273476 7.082553 3.494813 16 6 0 -1.413326 7.884816 5.841462 17 6 0 -2.156260 7.391109 8.101586 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795915 4.484107 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236114 6.214713 10.099585 22 6 0 0.649550 5.596029 10.963728 23 6 0 1.879986 5.119894 10.482089 24 6 0 2.202350 5.275845 9.125378 25 6 0 1.306844 5.895410 8.269757 26 6 0 0.171271 9.633480 2.796606 27 6 0 1.243887 9.246872 1.991606 28 6 0 1.344323 9.730055 0.695735 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658596 10.996625 0.942506 31 6 0 -0.756401 10.512121 2.236401 32 1 0 4.065646 12.236302 4.884331 33 1 0 0.076046 12.806609 3.845943 34 1 0 1.023085 7.875894 5.318509 35 1 0 -2.099677 8.957343 4.151949 36 1 0 -2.712870 7.262599 9.018674 37 1 0 -1.176797 6.588302 10.491736 38 1 0 0.400925 5.480836 12.013240 39 1 0 3.152187 4.908330 8.751781 40 1 0 1.554221 6.010523 7.220104 41 1 0 1.994661 8.573250 2.384646 42 1 0 0.525781 10.954943 -0.868327 43 1 0 -1.413916 11.680520 0.572675 44 1 0 -0.909044 10.855434 5.176001 45 1 0 0.183098 9.947468 6.234660 46 1 0 -0.412213 6.443210 3.702360 47 1 0 -2.183661 6.497908 3.645905 48 1 0 -1.231986 7.385325 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391101 3.503091 5.531108 3.007813 0.000000 6 N 6.200210 4.775055 5.633614 3.101020 1.358744 7 N 7.520343 4.625512 5.529825 4.783363 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556204 9 N 9.351186 12.653678 13.340393 9.098172 10.523866 10 C 7.374610 5.243101 5.598617 4.204420 2.082509 11 C 6.329540 3.407708 5.461214 4.115552 1.349483 12 C 3.972572 2.951953 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767917 3.930304 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498192 19 C 8.184978 11.528820 12.421409 8.058350 9.506611 20 C 3.980181 7.574529 9.568786 4.824402 6.287584 21 C 4.688516 8.675334 10.947512 6.178696 7.348606 22 C 6.063535 9.903027 11.769934 7.065115 8.291137 23 C 6.766138 10.172795 11.365142 6.849168 8.322372 24 C 6.302846 9.257423 10.044354 5.657711 7.403350 25 C 4.991145 7.933571 9.077074 4.512046 6.335752 26 C 5.213998 2.374770 3.628187 2.353365 2.868005 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539237 29 C 7.774687 3.621964 2.354609 4.942810 4.899120 30 C 6.842988 2.350162 3.612067 4.793342 4.383298 31 C 5.525127 1.360788 4.067702 3.679825 3.373718 32 H 8.292061 6.293161 5.969323 4.879207 3.124103 33 H 6.254625 2.773629 5.711958 4.661714 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432772 35 H 2.829528 2.319073 6.167318 3.359339 4.030421 36 H 2.444223 7.117452 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471729 6.698456 7.610593 38 H 6.755549 10.769557 12.828560 8.100745 9.168946 39 H 7.133149 9.698682 9.891045 5.820606 7.707203 40 H 4.943003 7.309103 8.047164 3.613121 5.763490 41 H 6.557758 4.515181 2.590805 2.249103 3.844425 42 H 8.805668 4.510377 2.596984 5.986500 5.856571 43 H 7.269894 2.562607 4.511652 5.762013 5.059197 44 H 3.720732 2.354478 6.370823 3.362180 2.057272 45 H 3.610631 3.924190 6.696833 2.601829 2.065473 46 H 4.260963 4.763429 5.512275 2.580577 5.224087 47 H 3.560995 4.511510 6.535879 3.916497 5.947019 48 H 4.658545 3.647244 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862629 6.724723 0.000000 9 N 9.887978 12.125608 7.632667 0.000000 10 C 1.326734 1.359329 6.169891 10.962365 0.000000 11 C 2.214935 1.322987 5.803577 11.829126 2.083586 12 C 2.448771 3.601918 3.330255 10.002435 3.475296 13 C 3.204424 4.409229 2.984909 10.042162 4.215349 14 C 4.648531 5.826732 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973392 6.488397 1.307174 8.894328 6.195674 17 C 6.467057 8.141608 2.311201 7.761575 7.735593 18 C 5.752736 7.664186 1.378963 6.862530 7.069635 19 C 8.949636 11.195095 6.480854 1.169218 10.077563 20 C 6.247216 8.349359 2.458050 5.398906 7.556211 21 C 7.297561 9.366245 3.740245 4.834654 8.572692 22 C 8.050307 10.200504 4.881435 3.514127 9.282555 23 C 7.891222 10.129513 5.089138 2.593052 9.087891 24 C 6.929927 9.197608 4.239409 3.515104 8.134404 25 C 6.046793 8.269155 2.855915 4.836669 7.321615 26 C 3.633959 4.128094 4.444444 11.403094 4.241456 27 C 3.944169 4.393804 5.222554 11.632756 4.354683 28 C 4.908680 4.784603 6.570935 12.964347 4.998333 29 C 5.539933 4.950384 7.233167 14.021225 5.507417 30 C 5.318540 4.702982 6.698450 13.840606 5.409850 31 C 4.423027 4.283376 5.365817 12.594682 4.801955 32 H 2.100422 2.148954 6.894082 10.987818 1.081461 33 H 3.241646 2.153940 6.143619 12.582991 3.145874 34 H 3.457770 5.378904 2.000667 8.222908 4.696387 35 H 5.080277 5.893561 3.324582 10.951769 6.021820 36 H 7.355829 9.004848 3.354755 7.717034 8.605880 37 H 7.713398 9.651639 4.089351 5.638144 8.974063 38 H 8.942944 11.050328 5.844034 3.495024 10.149082 39 H 7.089307 9.363199 4.875243 3.497224 8.221805 40 H 5.459016 7.663220 2.496104 5.651276 6.721274 41 H 3.854011 4.732948 4.983018 10.861465 4.377253 42 H 6.448536 5.622485 8.307769 15.036209 6.265143 43 H 6.099127 5.219876 7.451018 14.729652 6.106369 44 H 3.298063 3.922233 3.824195 10.735835 4.121116 45 H 2.630114 4.224713 2.735018 9.027360 3.834445 46 H 5.626015 7.052876 2.956512 9.606061 6.692949 47 H 6.660809 7.842205 3.453380 10.519916 7.715253 48 H 5.891711 6.772227 4.156459 11.299703 6.749571 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708457 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395308 2.910389 2.514892 1.500274 2.483938 17 C 7.098270 4.665253 4.789990 3.907889 4.700731 18 C 6.752678 4.300410 4.266446 3.664361 4.344101 19 C 10.825846 8.916104 8.950533 8.913862 9.235412 20 C 7.605847 5.292485 5.289366 4.924616 5.460780 21 C 8.636749 6.387334 6.564552 6.147528 6.741831 22 C 9.598147 7.465665 7.632216 7.344281 7.854456 23 C 9.655089 7.626736 7.652582 7.541517 7.913177 24 C 8.746779 6.739027 6.594034 6.587618 6.859214 25 C 7.684858 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895515 3.607927 2.533544 3.604943 3.644314 28 C 4.458022 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137957 30 C 3.955892 4.385549 3.843104 4.429616 4.712993 31 C 3.282026 3.093901 2.554071 3.137295 3.689567 32 H 3.127599 4.464405 5.112796 6.634671 7.549709 33 H 1.081845 2.835851 3.693490 4.727945 5.891462 34 H 4.678837 2.639629 1.925447 2.493357 3.038001 35 H 4.661553 2.758407 2.164188 1.094523 2.151575 36 H 7.967160 5.605677 5.842035 4.944152 5.711157 37 H 8.836506 6.577313 6.873659 6.320316 7.015024 38 H 10.449345 8.352246 8.607468 8.279324 8.827951 39 H 9.029982 7.175157 6.921701 7.060613 7.207597 40 H 7.098952 4.990208 4.577617 4.591206 4.798220 41 H 4.383752 3.860811 2.731996 3.841457 3.759702 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452600 5.054858 4.690676 5.112220 5.449763 44 H 2.656469 1.091955 2.190955 2.684759 4.146545 45 H 3.294125 1.092576 2.170771 2.846432 4.223282 46 H 6.173272 4.192967 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630250 7.426638 28 C 6.122748 8.518884 7.933442 11.979818 8.807805 29 C 6.565252 8.951561 8.558272 12.997377 9.579111 30 C 5.852584 8.154457 7.944980 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503692 7.752557 32 H 7.061916 8.516967 7.751031 10.185366 8.072690 33 H 5.515829 7.240257 7.079807 11.542844 8.082545 34 H 2.491919 4.253090 3.245571 7.158128 3.854792 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902362 6.993501 42 H 7.629357 10.017664 9.636414 14.026526 10.653503 43 H 6.493650 8.696817 8.632101 13.639711 9.852286 44 H 3.085726 4.702780 4.656292 9.625829 5.809356 45 H 2.637746 3.936112 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544409 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123138 9.075175 7.947805 6.724439 27 C 8.782012 9.704683 9.461758 8.220609 7.116983 28 C 10.163061 11.090742 10.831123 9.572621 8.489507 29 C 10.892956 11.918252 11.787620 10.588481 9.427117 30 C 10.339114 11.458733 11.488429 10.386131 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053372 9.629227 9.314250 8.360999 7.699286 33 H 9.091677 10.148115 10.313981 9.439598 8.297571 34 H 5.215726 6.099657 5.915435 4.758484 3.565488 35 H 6.809498 8.078181 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370146 9.180077 8.803828 7.506895 6.502189 42 H 11.972693 12.989642 12.834080 11.616246 10.474422 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799324 7.974230 8.296365 7.510669 6.251666 45 H 5.389513 6.443344 6.650229 5.853007 4.671574 46 H 6.403726 7.387321 7.278053 6.132520 4.910841 47 H 6.747083 7.898797 8.071280 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128298 5.026616 5.588488 6.201417 6.276404 33 H 3.343490 4.180209 4.582305 4.319455 3.499384 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002712 4.066437 36 H 7.256272 8.304996 9.582300 9.978378 9.131675 37 H 8.384833 9.229297 10.591898 11.206379 10.530415 38 H 10.111555 10.739030 12.125666 12.921165 12.414011 39 H 8.165599 8.256181 9.561238 10.672348 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148639 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884749 4.166888 5.139740 5.204242 4.243247 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529355 5.330205 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278013 3.953333 31 32 33 34 35 31 C 0.000000 32 H 5.765107 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334683 5.232331 0.000000 35 H 2.809102 7.021336 4.432184 3.504574 0.000000 36 H 7.770868 9.369034 8.079062 5.293838 5.189718 37 H 9.150063 9.530273 9.187139 5.767119 6.830591 38 H 11.056212 10.482740 10.976212 7.137423 8.952040 39 H 9.440853 8.336111 9.793503 5.012671 8.070629 40 H 7.102159 7.107982 7.730249 2.716207 5.607878 41 H 3.368908 4.894421 4.872146 3.168251 4.475991 42 H 3.388129 6.874998 5.084808 6.928549 6.007213 43 H 2.136695 6.994632 3.768601 6.552640 4.549414 44 H 2.963514 5.171016 2.558621 3.554025 2.463542 45 H 4.145789 4.704926 3.727213 2.415851 3.244857 46 H 4.338611 7.416751 6.383719 2.593183 3.061133 47 H 4.487503 8.574188 6.704178 3.870358 2.512361 48 H 3.169653 7.585871 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928778 10.237814 7.437198 5.490284 42 H 11.039704 12.288912 13.997007 11.662162 9.535602 43 H 9.619782 11.152340 13.138351 11.558963 9.227514 44 H 5.561330 6.821814 8.794894 8.040388 5.806823 45 H 4.831758 5.590707 7.306862 6.367441 4.283762 46 H 5.850437 6.833832 8.405836 6.368474 4.053221 47 H 5.452656 6.920069 8.816281 7.554337 5.194633 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629421 6.213094 4.703858 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473684 6.490512 6.182860 4.678267 4.364260 47 H 4.832825 6.898154 6.074267 4.791021 4.919621 48 H 3.438910 5.178075 4.689217 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418584 0.0696897 0.0645944 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 3124.7383305003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000011 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 0.000000264 0.000001725 2 9 -0.000001049 0.000000526 0.000001374 3 9 -0.000002972 0.000000303 -0.000001038 4 8 -0.000000574 0.000000017 -0.000000513 5 7 0.000000269 0.000000075 -0.000000334 6 7 0.000000275 -0.000000219 -0.000000627 7 7 -0.000000717 0.000000019 -0.000000625 8 7 0.000000477 -0.000000040 0.000000372 9 7 0.000003159 -0.000001045 -0.000002191 10 6 -0.000000010 -0.000000488 -0.000001203 11 6 -0.000000280 0.000000242 -0.000000082 12 6 -0.000000019 0.000000067 0.000000333 13 6 -0.000000592 0.000000035 0.000000227 14 6 -0.000000632 0.000000275 0.000000855 15 6 -0.000001231 0.000000332 0.000000722 16 6 0.000000072 0.000000172 0.000000888 17 6 0.000001364 0.000000008 0.000001250 18 6 0.000001156 -0.000000101 0.000000532 19 6 0.000002802 -0.000000610 -0.000001743 20 6 0.000001580 -0.000000255 -0.000000059 21 6 0.000002302 -0.000000374 0.000000089 22 6 0.000002729 -0.000000557 -0.000000429 23 6 0.000002408 -0.000000708 -0.000001186 24 6 0.000001671 -0.000000554 -0.000001312 25 6 0.000001293 -0.000000357 -0.000000763 26 6 -0.000001358 0.000000289 0.000000169 27 6 -0.000001816 0.000000239 -0.000000434 28 6 -0.000002404 0.000000280 -0.000000428 29 6 -0.000002743 0.000000515 0.000000150 30 6 -0.000002239 0.000000543 0.000000751 31 6 -0.000001585 0.000000388 0.000000822 32 1 0.000000133 -0.000000338 -0.000001712 33 1 -0.000000365 0.000000065 0.000000574 34 1 -0.000000152 -0.000000048 -0.000000427 35 1 -0.000000659 0.000000355 0.000001383 36 1 0.000001804 -0.000000016 0.000001566 37 1 0.000002559 -0.000000318 0.000000646 38 1 0.000003276 -0.000000615 -0.000000324 39 1 0.000001415 -0.000000599 -0.000001886 40 1 0.000000704 -0.000000306 -0.000000892 41 1 -0.000001694 0.000000118 -0.000000922 42 1 -0.000003219 0.000000569 0.000000107 43 1 -0.000002353 0.000000635 0.000001255 44 1 0.000000126 0.000000135 0.000000937 45 1 0.000000592 -0.000000045 0.000000228 46 1 -0.000001182 0.000000243 0.000000216 47 1 -0.000001202 0.000000437 0.000001194 48 1 -0.000001781 0.000000447 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000061 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 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 45 DE= -3.64D-12 DEPred=-1.18D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00378 0.00621 Eigenvalues --- 0.00834 0.00980 0.01131 0.01288 0.01646 Eigenvalues --- 0.01682 0.01819 0.01925 0.02047 0.02050 Eigenvalues --- 0.02106 0.02121 0.02131 0.02160 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02216 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02272 0.02400 Eigenvalues --- 0.02402 0.02574 0.03465 0.04271 0.04599 Eigenvalues --- 0.04880 0.05233 0.05420 0.05473 0.05618 Eigenvalues --- 0.05631 0.05903 0.06247 0.06912 0.07174 Eigenvalues --- 0.07498 0.08104 0.08516 0.09707 0.12566 Eigenvalues --- 0.15117 0.15684 0.15890 0.15941 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16089 0.16173 0.16396 0.17157 Eigenvalues --- 0.19338 0.19489 0.20193 0.21798 0.22068 Eigenvalues --- 0.22499 0.22915 0.23434 0.23703 0.23893 Eigenvalues --- 0.24235 0.24679 0.24808 0.24955 0.25009 Eigenvalues --- 0.25042 0.25121 0.25739 0.25942 0.27790 Eigenvalues --- 0.29496 0.29819 0.30890 0.31796 0.31895 Eigenvalues --- 0.33236 0.33720 0.34439 0.34476 0.34540 Eigenvalues --- 0.34633 0.34767 0.34971 0.35254 0.35397 Eigenvalues --- 0.35445 0.35460 0.35493 0.35530 0.35598 Eigenvalues --- 0.35938 0.36001 0.36136 0.36742 0.38696 Eigenvalues --- 0.40398 0.41477 0.41676 0.42322 0.43150 Eigenvalues --- 0.43709 0.44591 0.45278 0.45790 0.46064 Eigenvalues --- 0.46474 0.46675 0.47003 0.47167 0.47727 Eigenvalues --- 0.48002 0.49020 0.49732 0.51329 0.52215 Eigenvalues --- 0.52517 0.53046 0.54933 0.55515 0.59982 Eigenvalues --- 0.63410 0.67239 1.22595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.60620088D-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= 1.73945320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66265 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94724 0.00000 0.00000 0.00003 0.00003 -2.94722 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 0.00000 0.00000 0.00003 0.00003 -2.95485 D34 -0.84283 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27622 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23783 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92633 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.276005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797662 10.945883 2.997553 3 9 0 2.390511 9.338949 -0.058564 4 8 0 1.183793 8.321246 4.467300 5 7 0 1.089590 11.288353 4.951489 6 7 0 2.380311 11.056170 5.306899 7 7 0 2.207910 12.979267 4.100031 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547495 3.961781 12.095197 10 6 0 2.998391 12.101618 4.772823 11 6 0 1.013048 12.426454 4.230398 12 6 0 0.044747 10.325490 5.218956 13 6 0 0.056106 9.132834 4.226558 14 6 0 -1.258601 8.306154 4.409907 15 6 0 -1.273466 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795898 4.484085 11.367619 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214710 10.099590 22 6 0 0.649541 5.596020 10.963733 23 6 0 1.879974 5.119878 10.482095 24 6 0 2.202339 5.275826 9.125384 25 6 0 1.306838 5.895395 8.269762 26 6 0 0.171284 9.633478 2.796611 27 6 0 1.243894 9.246864 1.991607 28 6 0 1.344329 9.730047 0.695736 29 6 0 0.411947 10.598505 0.148767 30 6 0 -0.658581 10.996631 0.942516 31 6 0 -0.756383 10.512127 2.236411 32 1 0 4.065627 12.236351 4.884228 33 1 0 0.075982 12.806621 3.845989 34 1 0 1.023095 7.875885 5.318510 35 1 0 -2.099665 8.957345 4.151949 36 1 0 -2.712866 7.262613 9.018678 37 1 0 -1.176799 6.588305 10.491739 38 1 0 0.400915 5.480830 12.013245 39 1 0 3.152174 4.908303 8.751788 40 1 0 1.554216 6.010506 7.220110 41 1 0 1.994664 8.573235 2.384643 42 1 0 0.525789 10.954941 -0.868322 43 1 0 -1.413897 11.680532 0.572688 44 1 0 -0.909036 10.855416 5.176030 45 1 0 0.183138 9.947461 6.234664 46 1 0 -0.412205 6.443206 3.702367 47 1 0 -2.183653 6.497909 3.645908 48 1 0 -1.231973 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503052 5.531111 3.007829 0.000000 6 N 6.200229 4.775007 5.633573 3.101031 1.358744 7 N 7.520324 4.625442 5.529843 4.783394 2.198820 8 N 2.566810 5.243833 7.462097 2.828109 4.556219 9 N 9.351185 12.653676 13.340407 9.098178 10.523903 10 C 7.374616 5.243036 5.598585 4.204441 2.082508 11 C 6.329509 3.407651 5.461253 4.115581 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930316 5.580552 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022860 5.970518 18 C 2.547479 6.286252 8.831758 4.135875 5.498206 19 C 8.184978 11.528817 12.421421 8.058355 9.506644 20 C 3.980181 7.574526 9.568791 4.824406 6.287606 21 C 4.688515 8.675329 10.947517 6.178699 7.348626 22 C 6.063534 9.903022 11.769941 7.065120 8.291163 23 C 6.766138 10.172792 11.365152 6.849174 8.322403 24 C 6.302846 9.257422 10.044365 5.657717 7.403384 25 C 4.991145 7.933570 9.077082 4.512052 6.335782 26 C 5.213994 2.374770 3.628187 2.353366 2.867995 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029292 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899104 30 C 6.842981 2.350162 3.612067 4.793343 4.383272 31 C 5.525121 1.360788 4.067702 3.679825 3.373691 32 H 8.292079 6.293092 5.969266 4.879226 3.124103 33 H 6.254569 2.773577 5.712033 4.661745 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432793 35 H 2.829528 2.319078 6.167310 3.359339 4.030411 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402482 8.691190 11.471732 6.698458 7.610608 38 H 6.755548 10.769552 12.828567 8.100749 9.168970 39 H 7.133149 9.698684 9.891059 5.820613 7.707241 40 H 4.943004 7.309105 8.047174 3.613128 5.763522 41 H 6.557756 4.515181 2.590805 2.249105 3.844440 42 H 8.805661 4.510377 2.596985 5.986501 5.856555 43 H 7.269886 2.562607 4.511652 5.762013 5.059165 44 H 3.720697 2.354485 6.370843 3.362179 2.057270 45 H 3.610647 3.924194 6.696827 2.601818 2.065475 46 H 4.260967 4.763439 5.512272 2.580575 5.224093 47 H 3.561002 4.511522 6.535870 3.916496 5.947018 48 H 4.658548 3.647260 4.817542 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862669 6.724745 0.000000 9 N 9.888057 12.125685 7.632668 0.000000 10 C 1.326734 1.359330 6.169930 10.962465 0.000000 11 C 2.214936 1.322986 5.803584 11.829167 2.083586 12 C 2.448773 3.601916 3.330253 10.002437 3.475296 13 C 3.204417 4.409231 2.984910 10.042165 4.215344 14 C 4.648534 5.826724 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341539 6.713649 16 C 4.973415 6.488397 1.307174 8.894328 6.195690 17 C 6.467096 8.141609 2.311201 7.761574 7.735623 18 C 5.752785 7.664206 1.378963 6.862529 7.069680 19 C 8.949712 11.195164 6.480854 1.169218 10.077656 20 C 6.247277 8.349397 2.458050 5.398906 7.556274 21 C 7.297624 9.366281 3.740245 4.834654 8.572758 22 C 8.050377 10.200552 4.881435 3.514127 9.282633 23 C 7.891296 10.129575 5.089138 2.593052 9.087978 24 C 6.929999 9.197675 4.239409 3.515103 8.134490 25 C 6.046859 8.269210 2.855915 4.836668 7.321690 26 C 3.633923 4.128081 4.444445 11.403099 4.241422 27 C 3.944135 4.393816 5.222555 11.632765 4.354658 28 C 4.908634 4.784603 6.570936 12.964357 4.998290 29 C 5.539877 4.950353 7.233167 14.021233 5.507352 30 C 5.318482 4.702926 6.698450 13.840611 5.409777 31 C 4.422978 4.283327 5.365817 12.594685 4.801895 32 H 2.100421 2.148954 6.894131 10.987951 1.081461 33 H 3.241646 2.153940 6.143608 12.583006 3.145874 34 H 3.457801 5.378940 2.000671 8.222913 4.696423 35 H 5.080271 5.893535 3.324582 10.951770 6.021803 36 H 7.355871 9.004847 3.354755 7.717033 8.605912 37 H 7.713457 9.651662 4.089351 5.638144 8.974121 38 H 8.943014 11.050373 5.844034 3.495024 10.149159 39 H 7.089379 9.363276 4.875243 3.497223 8.221897 40 H 5.459078 7.663278 2.496104 5.651276 6.721347 41 H 3.853994 4.732985 4.983020 10.861476 4.377254 42 H 6.448477 5.622451 8.307769 15.036218 6.265073 43 H 6.099065 5.219803 7.451018 14.729655 6.106286 44 H 3.298065 3.922227 3.824172 10.735816 4.121114 45 H 2.630124 4.224714 2.735023 9.027354 3.834452 46 H 5.626020 7.052888 2.956509 9.606056 6.692956 47 H 6.660811 7.842197 3.453377 10.519910 7.715250 48 H 5.891696 6.772216 4.156457 11.299698 6.749553 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395298 2.910386 2.514891 1.500274 2.483939 17 C 7.098253 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825881 8.916104 8.950535 8.913862 9.235408 20 C 7.605860 5.292482 5.289367 4.924616 5.460778 21 C 8.636758 6.387330 6.564552 6.147528 6.741829 22 C 9.598164 7.465663 7.632217 7.344281 7.854453 23 C 9.655119 7.626735 7.652584 7.541517 7.913174 24 C 8.746816 6.739028 6.594037 6.587619 6.859210 25 C 7.684888 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895545 3.607932 2.533545 3.604940 3.644309 28 C 4.458048 4.743731 3.805638 4.753712 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955870 4.385549 3.843104 4.429615 4.712997 31 C 3.281999 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634670 7.549704 33 H 1.081845 2.835847 3.693500 4.727930 5.891460 34 H 4.678864 2.639629 1.925447 2.493356 3.037997 35 H 4.661529 2.758409 2.164188 1.094523 2.151576 36 H 7.967140 5.605670 5.842033 4.944152 5.711159 37 H 8.836504 6.577307 6.873659 6.320315 7.015023 38 H 10.449359 8.352242 8.607469 8.279324 8.827949 39 H 9.030029 7.175160 6.921705 7.060613 7.207593 40 H 7.098988 4.990210 4.577621 4.591207 4.798216 41 H 4.383798 3.860817 2.731997 3.841453 3.759694 42 H 5.329139 6.138613 5.431250 6.169265 6.104892 43 H 4.452562 5.054857 4.690676 5.112220 5.449769 44 H 2.656461 1.091955 2.190955 2.684749 4.146539 45 H 3.294122 1.092576 2.170771 2.846444 4.223288 46 H 6.173282 4.192967 2.779962 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234411 6.583382 10.630258 7.426642 28 C 6.122746 8.518881 7.933443 11.979827 8.807809 29 C 6.565249 8.951557 8.558271 12.997384 9.579113 30 C 5.852581 8.154452 7.944978 12.768299 9.093751 31 C 4.508961 6.789746 6.584482 11.503693 7.752557 32 H 7.061939 8.517013 7.751091 10.185490 8.072773 33 H 5.515803 7.240213 7.079784 11.542854 8.082533 34 H 2.491921 4.253093 3.245574 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332195 9.902373 6.993507 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696811 8.632098 13.639712 9.852285 44 H 3.085701 4.702745 4.656263 9.625807 5.809329 45 H 2.637759 3.936122 3.486973 7.938653 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210167 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075179 7.947810 6.724443 27 C 8.782015 9.704688 9.461765 8.220617 7.116990 28 C 10.163064 11.090747 10.831131 9.572629 8.489513 29 C 10.892957 11.918254 11.787626 10.588487 9.427122 30 C 10.339112 11.458733 11.488431 10.386135 9.141883 31 C 8.975971 10.114884 10.198923 9.144990 7.872257 32 H 9.053463 9.629332 9.314365 8.361111 7.699382 33 H 9.091657 10.148104 10.313986 9.439613 8.297579 34 H 5.215730 6.099661 5.915440 4.758489 3.565493 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180085 8.803838 7.506905 6.502197 42 H 11.972694 12.989645 12.834086 11.616253 10.474428 43 H 11.046457 12.216909 12.332401 11.280338 10.005756 44 H 6.799295 7.974203 8.296342 7.510651 6.251646 45 H 5.389513 6.443342 6.650224 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132515 4.910836 47 H 6.747081 7.898794 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128255 5.026577 5.588424 6.201331 6.276316 33 H 3.343518 4.180266 4.582368 4.319502 3.499400 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991276 4.939997 5.002706 4.066433 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384832 9.229298 10.591898 11.206377 10.530411 38 H 10.111556 10.739034 12.125671 12.921167 12.414010 39 H 8.165606 8.256191 9.561249 10.672357 10.610105 40 H 5.882667 6.156911 7.513088 8.506374 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884763 4.166905 5.139760 5.204264 4.243266 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788378 5.529358 5.330211 47 H 4.012334 4.694842 5.621111 5.981807 5.465590 48 H 2.673332 3.130679 3.898240 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765038 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334724 5.232352 0.000000 35 H 2.809100 7.021320 4.432153 3.504575 0.000000 36 H 7.770863 9.369084 8.079011 5.293841 5.189718 37 H 9.150059 9.530354 9.187106 5.767122 6.830591 38 H 11.056210 10.482847 10.976196 7.137428 8.952040 39 H 9.440858 8.336229 9.793531 5.012676 8.070630 40 H 7.102163 7.108071 7.730268 2.716212 5.607879 41 H 3.368908 4.894408 4.872210 3.168252 4.475985 42 H 3.388129 6.874903 5.084857 6.928549 6.007206 43 H 2.136695 6.994533 3.768596 6.552640 4.549411 44 H 2.963530 5.171016 2.558608 3.554017 2.463536 45 H 4.145791 4.704935 3.727204 2.415842 3.244876 46 H 4.338617 7.416758 6.383729 2.593178 3.061133 47 H 4.487508 8.574186 6.704166 3.870355 2.512361 48 H 3.169661 7.585848 5.750040 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437210 5.490293 42 H 11.039699 12.288911 13.997009 11.662172 9.535609 43 H 9.619775 11.152335 13.138348 11.558969 9.227519 44 H 5.561293 6.821781 8.794865 8.040374 5.806808 45 H 4.831768 5.590711 7.306861 6.367432 4.283757 46 H 5.850439 6.833831 8.405833 6.368468 4.053216 47 H 5.452659 6.920068 8.816279 7.554331 5.194627 48 H 6.739178 8.085938 9.891294 8.070150 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629435 6.213117 4.703877 0.000000 45 H 4.471330 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490515 6.182868 4.678260 4.364260 47 H 4.832816 6.898151 6.074273 4.791011 4.919631 48 H 3.438897 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7386104223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000011 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2767 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2343 81. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000658 0.000000168 0.000001710 2 9 -0.000001182 0.000000388 0.000001404 3 9 -0.000002926 0.000000287 -0.000001078 4 8 -0.000000574 0.000000023 -0.000000474 5 7 -0.000000189 -0.000000273 0.000000072 6 7 -0.000000079 -0.000000150 -0.000001150 7 7 0.000000206 -0.000000193 -0.000000585 8 7 0.000000389 0.000000018 0.000000290 9 7 0.000003178 -0.000000811 -0.000002192 10 6 0.000000035 0.000000102 -0.000001111 11 6 -0.000000245 -0.000000095 0.000000093 12 6 0.000000182 0.000000077 0.000000298 13 6 -0.000000662 0.000000203 0.000000150 14 6 -0.000000536 0.000000274 0.000000885 15 6 -0.000001253 0.000000376 0.000000791 16 6 0.000000249 0.000000109 0.000000942 17 6 0.000001321 0.000000040 0.000001304 18 6 0.000001135 -0.000000114 0.000000483 19 6 0.000002838 -0.000001115 -0.000001685 20 6 0.000001567 -0.000000294 -0.000000060 21 6 0.000002314 -0.000000387 0.000000097 22 6 0.000002686 -0.000000508 -0.000000471 23 6 0.000002416 -0.000000510 -0.000001166 24 6 0.000001667 -0.000000510 -0.000001337 25 6 0.000001231 -0.000000352 -0.000000787 26 6 -0.000001314 0.000000240 0.000000224 27 6 -0.000001845 0.000000200 -0.000000454 28 6 -0.000002584 0.000000391 -0.000000445 29 6 -0.000002659 0.000000449 0.000000138 30 6 -0.000002212 0.000000513 0.000000814 31 6 -0.000001496 0.000000444 0.000000738 32 1 0.000000016 -0.000000338 -0.000001715 33 1 -0.000000510 0.000000286 0.000000476 34 1 -0.000000144 -0.000000076 -0.000000457 35 1 -0.000000689 0.000000402 0.000001378 36 1 0.000001836 0.000000022 0.000001550 37 1 0.000002560 -0.000000307 0.000000666 38 1 0.000003289 -0.000000615 -0.000000306 39 1 0.000001447 -0.000000607 -0.000001884 40 1 0.000000707 -0.000000283 -0.000000904 41 1 -0.000001682 0.000000111 -0.000000876 42 1 -0.000003220 0.000000568 0.000000136 43 1 -0.000002357 0.000000645 0.000001251 44 1 0.000000053 0.000000168 0.000000875 45 1 0.000000555 -0.000000069 0.000000212 46 1 -0.000001185 0.000000239 0.000000219 47 1 -0.000001218 0.000000423 0.000001197 48 1 -0.000001775 0.000000439 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000067 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 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 46 DE= -1.27D-11 DEPred=-1.28D-11 R= 9.98D-01 Trust test= 9.98D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00225 0.00322 0.00381 0.00624 Eigenvalues --- 0.00835 0.00988 0.01132 0.01287 0.01645 Eigenvalues --- 0.01680 0.01819 0.01927 0.02047 0.02050 Eigenvalues --- 0.02102 0.02121 0.02131 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02272 0.02392 Eigenvalues --- 0.02404 0.02567 0.03484 0.04295 0.04596 Eigenvalues --- 0.04873 0.05231 0.05401 0.05474 0.05617 Eigenvalues --- 0.05631 0.05909 0.06336 0.06889 0.07171 Eigenvalues --- 0.07503 0.08121 0.08507 0.09709 0.12578 Eigenvalues --- 0.15118 0.15674 0.15896 0.15941 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16005 0.16013 Eigenvalues --- 0.16022 0.16089 0.16176 0.16395 0.17151 Eigenvalues --- 0.19303 0.19497 0.20303 0.21813 0.22060 Eigenvalues --- 0.22497 0.22915 0.23419 0.23727 0.23806 Eigenvalues --- 0.24247 0.24680 0.24821 0.24959 0.25012 Eigenvalues --- 0.25040 0.25119 0.25746 0.25984 0.27827 Eigenvalues --- 0.29498 0.29839 0.30877 0.31793 0.31914 Eigenvalues --- 0.33274 0.33731 0.34439 0.34478 0.34540 Eigenvalues --- 0.34632 0.34762 0.34974 0.35255 0.35397 Eigenvalues --- 0.35446 0.35460 0.35493 0.35530 0.35608 Eigenvalues --- 0.35936 0.35995 0.36135 0.36744 0.38655 Eigenvalues --- 0.40375 0.41478 0.41690 0.42324 0.43135 Eigenvalues --- 0.43701 0.44563 0.45277 0.45805 0.46054 Eigenvalues --- 0.46494 0.46675 0.47003 0.47166 0.47736 Eigenvalues --- 0.48002 0.49013 0.49718 0.51344 0.52148 Eigenvalues --- 0.52516 0.53053 0.54973 0.55505 0.60064 Eigenvalues --- 0.63348 0.67355 1.22603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.47156082D-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= 1.64763248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002851 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94722 -0.00000 0.00000 -0.00003 -0.00003 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95485 -0.00000 0.00000 -0.00003 -0.00003 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.462374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889992 8.119641 6.736497 2 9 0 -1.797688 10.945869 2.997537 3 9 0 2.390511 9.338964 -0.058560 4 8 0 1.183781 8.321254 4.467298 5 7 0 1.089595 11.288341 4.951500 6 7 0 2.380299 11.056146 5.306961 7 7 0 2.207969 12.979228 4.100060 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547519 3.961814 12.095191 10 6 0 2.998413 12.101578 4.772895 11 6 0 1.013095 12.426433 4.230391 12 6 0 0.044730 10.325495 5.218947 13 6 0 0.056092 9.132837 4.226553 14 6 0 -1.258612 8.306154 4.409904 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841462 17 6 0 -2.156261 7.391108 8.101585 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795916 4.484108 11.367611 20 6 0 0.073527 6.373564 8.739147 21 6 0 -0.236114 6.214714 10.099585 22 6 0 0.649551 5.596030 10.963728 23 6 0 1.879987 5.119896 10.482088 24 6 0 2.202350 5.275846 9.125377 25 6 0 1.306844 5.895410 8.269757 26 6 0 0.171270 9.633480 2.796606 27 6 0 1.243886 9.246873 1.991606 28 6 0 1.344323 9.730056 0.695735 29 6 0 0.411937 10.598506 0.148762 30 6 0 -0.658597 10.996624 0.942506 31 6 0 -0.756402 10.512121 2.236401 32 1 0 4.065647 12.236299 4.884337 33 1 0 0.076049 12.806609 3.845941 34 1 0 1.023085 7.875894 5.318509 35 1 0 -2.099678 8.957343 4.151949 36 1 0 -2.712871 7.262596 9.018673 37 1 0 -1.176796 6.588303 10.491736 38 1 0 0.400927 5.480838 12.013240 39 1 0 3.152187 4.908330 8.751780 40 1 0 1.554221 6.010523 7.220104 41 1 0 1.994661 8.573251 2.384646 42 1 0 0.525781 10.954943 -0.868327 43 1 0 -1.413917 11.680519 0.572674 44 1 0 -0.909045 10.855435 5.176000 45 1 0 0.183095 9.947468 6.234660 46 1 0 -0.412213 6.443210 3.702360 47 1 0 -2.183662 6.497908 3.645905 48 1 0 -1.231987 7.385326 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391102 3.503093 5.531108 3.007812 0.000000 6 N 6.200209 4.775057 5.633616 3.101020 1.358744 7 N 7.520345 4.625516 5.529824 4.783362 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556203 9 N 9.351186 12.653678 13.340393 9.098171 10.523864 10 C 7.374610 5.243104 5.598619 4.204418 2.082509 11 C 6.329542 3.407711 5.461212 4.115550 1.349483 12 C 3.972573 2.951953 5.859012 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767917 3.930304 5.580560 2.918599 5.039315 16 C 1.742633 4.195913 7.168960 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498192 19 C 8.184978 11.528820 12.421408 8.058349 9.506608 20 C 3.980181 7.574529 9.568785 4.824402 6.287582 21 C 4.688516 8.675334 10.947512 6.178695 7.348604 22 C 6.063535 9.903027 11.769933 7.065115 8.291135 23 C 6.766138 10.172795 11.365142 6.849168 8.322370 24 C 6.302846 9.257423 10.044354 5.657711 7.403349 25 C 4.991145 7.933571 9.077073 4.512046 6.335750 26 C 5.213998 2.374770 3.628187 2.353365 2.868006 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539237 29 C 7.774687 3.621964 2.354609 4.942810 4.899121 30 C 6.842988 2.350162 3.612067 4.793342 4.383299 31 C 5.525127 1.360788 4.067702 3.679825 3.373720 32 H 8.292061 6.293165 5.969327 4.879206 3.124103 33 H 6.254628 2.773632 5.711954 4.661713 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432770 35 H 2.829528 2.319073 6.167319 3.359339 4.030421 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471729 6.698455 7.610591 38 H 6.755549 10.769557 12.828559 8.100745 9.168943 39 H 7.133149 9.698683 9.891045 5.820606 7.707201 40 H 4.943003 7.309104 8.047164 3.613121 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844425 42 H 8.805668 4.510377 2.596984 5.986500 5.856572 43 H 7.269894 2.562607 4.511652 5.762013 5.059199 44 H 3.720735 2.354477 6.370822 3.362180 2.057272 45 H 3.610631 3.924190 6.696833 2.601829 2.065473 46 H 4.260962 4.763428 5.512275 2.580577 5.224086 47 H 3.560995 4.511509 6.535879 3.916497 5.947019 48 H 4.658544 3.647243 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862626 6.724722 0.000000 9 N 9.887973 12.125603 7.632667 0.000000 10 C 1.326734 1.359329 6.169889 10.962359 0.000000 11 C 2.214935 1.322987 5.803576 11.829123 2.083586 12 C 2.448771 3.601918 3.330255 10.002435 3.475296 13 C 3.204424 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826732 2.474497 10.051658 5.714830 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973391 6.488397 1.307174 8.894328 6.195674 17 C 6.467055 8.141609 2.311201 7.761575 7.735592 18 C 5.752734 7.664185 1.378963 6.862530 7.069633 19 C 8.949631 11.195090 6.480854 1.169218 10.077557 20 C 6.247213 8.349357 2.458050 5.398906 7.556207 21 C 7.297556 9.366242 3.740245 4.834654 8.572688 22 C 8.050302 10.200500 4.881435 3.514127 9.282550 23 C 7.891218 10.129509 5.089138 2.593052 9.087886 24 C 6.929923 9.197605 4.239409 3.515104 8.134399 25 C 6.046789 8.269152 2.855915 4.836669 7.321611 26 C 3.633961 4.128095 4.444444 11.403093 4.241458 27 C 3.944171 4.393804 5.222553 11.632756 4.354684 28 C 4.908683 4.784604 6.570935 12.964346 4.998336 29 C 5.539937 4.950386 7.233167 14.021224 5.507421 30 C 5.318544 4.702985 6.698450 13.840606 5.409855 31 C 4.423030 4.283379 5.365817 12.594682 4.801959 32 H 2.100422 2.148954 6.894079 10.987810 1.081461 33 H 3.241646 2.153940 6.143619 12.582989 3.145874 34 H 3.457768 5.378902 2.000667 8.222908 4.696384 35 H 5.080277 5.893562 3.324582 10.951769 6.021821 36 H 7.355827 9.004848 3.354755 7.717033 8.605879 37 H 7.713393 9.651636 4.089351 5.638144 8.974058 38 H 8.942938 11.050324 5.844034 3.495024 10.149076 39 H 7.089303 9.363196 4.875243 3.497224 8.221800 40 H 5.459014 7.663218 2.496104 5.651276 6.721271 41 H 3.854012 4.732946 4.983017 10.861464 4.377254 42 H 6.448540 5.622487 8.307769 15.036208 6.265147 43 H 6.099130 5.219881 7.451018 14.729652 6.106374 44 H 3.298063 3.922234 3.824196 10.735836 4.121116 45 H 2.630113 4.224713 2.735017 9.027360 3.834444 46 H 5.626015 7.052875 2.956512 9.606062 6.692948 47 H 6.660809 7.842206 3.453380 10.519916 7.715253 48 H 5.891712 6.772227 4.156460 11.299703 6.749572 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708458 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395308 2.910390 2.514892 1.500274 2.483938 17 C 7.098271 4.665253 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825844 8.916104 8.950532 8.913862 9.235412 20 C 7.605846 5.292485 5.289366 4.924616 5.460781 21 C 8.636748 6.387333 6.564551 6.147528 6.741831 22 C 9.598145 7.465665 7.632216 7.344281 7.854456 23 C 9.655087 7.626735 7.652582 7.541517 7.913178 24 C 8.746777 6.739027 6.594034 6.587619 6.859214 25 C 7.684857 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895514 3.607927 2.533544 3.604943 3.644314 28 C 4.458021 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955894 4.385549 3.843104 4.429616 4.712993 31 C 3.282027 3.093901 2.554071 3.137295 3.689567 32 H 3.127599 4.464405 5.112796 6.634671 7.549709 33 H 1.081845 2.835851 3.693489 4.727945 5.891462 34 H 4.678836 2.639628 1.925447 2.493357 3.038001 35 H 4.661555 2.758407 2.164188 1.094523 2.151575 36 H 7.967162 5.605678 5.842035 4.944152 5.711157 37 H 8.836505 6.577312 6.873659 6.320316 7.015025 38 H 10.449343 8.352245 8.607468 8.279324 8.827951 39 H 9.029980 7.175157 6.921701 7.060613 7.207597 40 H 7.098951 4.990209 4.577618 4.591206 4.798220 41 H 4.383750 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452602 5.054858 4.690676 5.112220 5.449762 44 H 2.656469 1.091955 2.190955 2.684760 4.146546 45 H 3.294125 1.092576 2.170771 2.846431 4.223281 46 H 6.173271 4.192968 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337647 6.778672 27 C 4.872101 7.234412 6.583381 10.630250 7.426638 28 C 6.122748 8.518884 7.933442 11.979818 8.807805 29 C 6.565252 8.951561 8.558272 12.997377 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061915 8.516965 7.751027 10.185358 8.072684 33 H 5.515831 7.240260 7.079808 11.542843 8.082545 34 H 2.491919 4.253090 3.245570 7.158127 3.854792 35 H 2.115620 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902362 6.993501 42 H 7.629357 10.017664 9.636414 14.026526 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085728 4.702782 4.656294 9.625830 5.809357 45 H 2.637746 3.936112 3.486968 7.938660 4.365461 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075175 7.947805 6.724439 27 C 8.782011 9.704682 9.461758 8.220608 7.116983 28 C 10.163061 11.090741 10.831123 9.572620 8.489506 29 C 10.892956 11.918251 11.787620 10.588480 9.427117 30 C 10.339114 11.458733 11.488429 10.386131 9.141880 31 C 8.975972 10.114885 10.198922 9.144987 7.872255 32 H 9.053366 9.629219 9.314243 8.360993 7.699281 33 H 9.091677 10.148115 10.313981 9.439597 8.297570 34 H 5.215726 6.099656 5.915435 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370146 9.180076 8.803828 7.506895 6.502188 42 H 11.972692 12.989642 12.834079 11.616246 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799325 7.974231 8.296366 7.510671 6.251668 45 H 5.389512 6.443344 6.650229 5.853007 4.671575 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747083 7.898798 8.071280 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128300 5.026619 5.588492 6.201422 6.276410 33 H 3.343489 4.180206 4.582302 4.319452 3.499383 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131675 37 H 8.384832 9.229296 10.591897 11.206378 10.530415 38 H 10.111554 10.739029 12.125665 12.921164 12.414010 39 H 8.165599 8.256181 9.561238 10.672347 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884748 4.166887 5.139739 5.204241 4.243246 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330205 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278012 3.953332 31 32 33 34 35 31 C 0.000000 32 H 5.765112 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334681 5.232330 0.000000 35 H 2.809102 7.021337 4.432186 3.504574 0.000000 36 H 7.770869 9.369031 8.079066 5.293837 5.189718 37 H 9.150062 9.530267 9.187140 5.767118 6.830590 38 H 11.056211 10.482732 10.976212 7.137423 8.952039 39 H 9.440853 8.336105 9.793502 5.012671 8.070629 40 H 7.102159 7.107978 7.730249 2.716207 5.607878 41 H 3.368908 4.894422 4.872142 3.168251 4.475991 42 H 3.388129 6.875004 5.084806 6.928549 6.007214 43 H 2.136695 6.994638 3.768601 6.552640 4.549414 44 H 2.963513 5.171016 2.558622 3.554026 2.463542 45 H 4.145789 4.704925 3.727213 2.415851 3.244855 46 H 4.338610 7.416750 6.383718 2.593184 3.061133 47 H 4.487503 8.574188 6.704179 3.870358 2.512361 48 H 3.169652 7.585872 5.750034 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928777 10.237813 7.437198 5.490283 42 H 11.039704 12.288912 13.997006 11.662161 9.535602 43 H 9.619783 11.152340 13.138350 11.558963 9.227514 44 H 5.561332 6.821815 8.794895 8.040390 5.806825 45 H 4.831758 5.590706 7.306862 6.367442 4.283763 46 H 5.850437 6.833833 8.405837 6.368474 4.053221 47 H 5.452656 6.920069 8.816282 7.554337 5.194632 48 H 6.739176 8.085939 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629420 6.213093 4.703857 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182859 4.678268 4.364260 47 H 4.832825 6.898154 6.074267 4.791021 4.919620 48 H 3.438910 5.178074 4.689216 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418584 0.0696897 0.0645944 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 3124.7383154503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000013 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2874 1492. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2420 2158. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 0.000000265 0.000001730 2 9 -0.000001052 0.000000537 0.000001374 3 9 -0.000002983 0.000000306 -0.000001030 4 8 -0.000000568 0.000000018 -0.000000521 5 7 0.000000272 0.000000082 -0.000000349 6 7 0.000000322 -0.000000230 -0.000000591 7 7 -0.000000775 0.000000001 -0.000000611 8 7 0.000000493 -0.000000047 0.000000381 9 7 0.000003160 -0.000001051 -0.000002190 10 6 -0.000000017 -0.000000496 -0.000001222 11 6 -0.000000257 0.000000304 -0.000000111 12 6 -0.000000041 0.000000055 0.000000330 13 6 -0.000000592 0.000000013 0.000000236 14 6 -0.000000630 0.000000274 0.000000857 15 6 -0.000001232 0.000000331 0.000000720 16 6 0.000000047 0.000000181 0.000000876 17 6 0.000001368 0.000000009 0.000001244 18 6 0.000001142 -0.000000106 0.000000550 19 6 0.000002809 -0.000000604 -0.000001735 20 6 0.000001581 -0.000000254 -0.000000059 21 6 0.000002300 -0.000000373 0.000000083 22 6 0.000002717 -0.000000552 -0.000000426 23 6 0.000002410 -0.000000713 -0.000001190 24 6 0.000001673 -0.000000554 -0.000001321 25 6 0.000001292 -0.000000354 -0.000000760 26 6 -0.000001359 0.000000293 0.000000174 27 6 -0.000001798 0.000000237 -0.000000452 28 6 -0.000002400 0.000000281 -0.000000435 29 6 -0.000002744 0.000000513 0.000000158 30 6 -0.000002230 0.000000543 0.000000739 31 6 -0.000001597 0.000000399 0.000000815 32 1 0.000000130 -0.000000341 -0.000001713 33 1 -0.000000358 0.000000049 0.000000580 34 1 -0.000000157 -0.000000047 -0.000000421 35 1 -0.000000660 0.000000356 0.000001383 36 1 0.000001806 -0.000000015 0.000001561 37 1 0.000002560 -0.000000321 0.000000646 38 1 0.000003276 -0.000000616 -0.000000323 39 1 0.000001416 -0.000000599 -0.000001886 40 1 0.000000705 -0.000000308 -0.000000892 41 1 -0.000001694 0.000000117 -0.000000920 42 1 -0.000003219 0.000000568 0.000000110 43 1 -0.000002352 0.000000634 0.000001257 44 1 0.000000126 0.000000135 0.000000940 45 1 0.000000597 -0.000000048 0.000000240 46 1 -0.000001179 0.000000242 0.000000216 47 1 -0.000001201 0.000000438 0.000001195 48 1 -0.000001781 0.000000449 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000068 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 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 47 DE= 5.14D-11 DEPred=-1.46D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00378 0.00620 Eigenvalues --- 0.00834 0.00981 0.01134 0.01288 0.01647 Eigenvalues --- 0.01683 0.01820 0.01926 0.02047 0.02050 Eigenvalues --- 0.02105 0.02121 0.02131 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02270 0.02402 Eigenvalues --- 0.02405 0.02574 0.03467 0.04270 0.04604 Eigenvalues --- 0.04884 0.05234 0.05421 0.05469 0.05618 Eigenvalues --- 0.05631 0.05903 0.06245 0.06916 0.07170 Eigenvalues --- 0.07499 0.08099 0.08521 0.09711 0.12568 Eigenvalues --- 0.15110 0.15684 0.15892 0.15940 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16005 0.16013 Eigenvalues --- 0.16022 0.16090 0.16174 0.16401 0.17155 Eigenvalues --- 0.19350 0.19489 0.20157 0.21795 0.22067 Eigenvalues --- 0.22500 0.22916 0.23431 0.23709 0.23898 Eigenvalues --- 0.24240 0.24683 0.24818 0.24960 0.25011 Eigenvalues --- 0.25049 0.25116 0.25747 0.25945 0.27853 Eigenvalues --- 0.29495 0.29816 0.30905 0.31815 0.31913 Eigenvalues --- 0.33225 0.33716 0.34440 0.34480 0.34542 Eigenvalues --- 0.34630 0.34765 0.34978 0.35255 0.35397 Eigenvalues --- 0.35444 0.35460 0.35493 0.35530 0.35600 Eigenvalues --- 0.35938 0.36003 0.36132 0.36747 0.38687 Eigenvalues --- 0.40399 0.41479 0.41684 0.42324 0.43156 Eigenvalues --- 0.43715 0.44601 0.45280 0.45791 0.46076 Eigenvalues --- 0.46441 0.46675 0.47004 0.47168 0.47735 Eigenvalues --- 0.48003 0.49002 0.49732 0.51331 0.52235 Eigenvalues --- 0.52514 0.53061 0.54957 0.55510 0.59964 Eigenvalues --- 0.63434 0.67323 1.22602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.72566934D-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= 1.73879178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94724 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87420 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.586131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797661 10.945884 2.997554 3 9 0 2.390511 9.338949 -0.058564 4 8 0 1.183794 8.321246 4.467301 5 7 0 1.089590 11.288354 4.951488 6 7 0 2.380311 11.056171 5.306896 7 7 0 2.207907 12.979269 4.100030 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547494 3.961779 12.095198 10 6 0 2.998390 12.101620 4.772819 11 6 0 1.013045 12.426455 4.230399 12 6 0 0.044747 10.325489 5.218956 13 6 0 0.056107 9.132833 4.226558 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795897 4.484084 11.367619 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214711 10.099590 22 6 0 0.649541 5.596021 10.963733 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202338 5.275824 9.125384 25 6 0 1.306837 5.895394 8.269762 26 6 0 0.171284 9.633478 2.796611 27 6 0 1.243894 9.246864 1.991607 28 6 0 1.344329 9.730047 0.695736 29 6 0 0.411947 10.598505 0.148768 30 6 0 -0.658580 10.996631 0.942516 31 6 0 -0.756382 10.512128 2.236411 32 1 0 4.065626 12.236354 4.884222 33 1 0 0.075979 12.806622 3.845991 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099664 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176798 6.588307 10.491740 38 1 0 0.400915 5.480831 12.013245 39 1 0 3.152173 4.908301 8.751788 40 1 0 1.554215 6.010504 7.220109 41 1 0 1.994665 8.573235 2.384643 42 1 0 0.525789 10.954941 -0.868322 43 1 0 -1.413896 11.680532 0.572689 44 1 0 -0.909036 10.855415 5.176031 45 1 0 0.183140 9.947461 6.234665 46 1 0 -0.412205 6.443206 3.702367 47 1 0 -2.183653 6.497909 3.645908 48 1 0 -1.231972 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503050 5.531112 3.007830 0.000000 6 N 6.200231 4.775005 5.633571 3.101031 1.358744 7 N 7.520323 4.625438 5.529844 4.783396 2.198820 8 N 2.566810 5.243833 7.462097 2.828110 4.556220 9 N 9.351185 12.653676 13.340407 9.098178 10.523905 10 C 7.374617 5.243033 5.598583 4.204442 2.082508 11 C 6.329507 3.407648 5.461255 4.115583 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580552 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230258 9.542286 5.022860 5.970518 18 C 2.547479 6.286252 8.831758 4.135875 5.498207 19 C 8.184978 11.528817 12.421421 8.058355 9.506646 20 C 3.980181 7.574526 9.568791 4.824406 6.287607 21 C 4.688515 8.675328 10.947517 6.178699 7.348626 22 C 6.063534 9.903022 11.769941 7.065119 8.291163 23 C 6.766138 10.172792 11.365153 6.849174 8.322405 24 C 6.302846 9.257422 10.044366 5.657718 7.403387 25 C 4.991145 7.933570 9.077083 4.512052 6.335784 26 C 5.213993 2.374770 3.628187 2.353366 2.867995 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899104 30 C 6.842981 2.350162 3.612067 4.793343 4.383270 31 C 5.525121 1.360788 4.067702 3.679825 3.373690 32 H 8.292080 6.293088 5.969263 4.879227 3.124103 33 H 6.254566 2.773575 5.712037 4.661746 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432794 35 H 2.829528 2.319078 6.167310 3.359339 4.030410 36 H 2.444223 7.117444 10.618472 6.084381 6.870757 37 H 4.402482 8.691189 11.471732 6.698458 7.610607 38 H 6.755548 10.769551 12.828567 8.100749 9.168970 39 H 7.133149 9.698684 9.891060 5.820614 7.707244 40 H 4.943004 7.309105 8.047174 3.613128 5.763525 41 H 6.557756 4.515181 2.590805 2.249105 3.844441 42 H 8.805660 4.510377 2.596985 5.986501 5.856554 43 H 7.269886 2.562607 4.511652 5.762013 5.059163 44 H 3.720696 2.354485 6.370845 3.362179 2.057270 45 H 3.610648 3.924195 6.696827 2.601818 2.065475 46 H 4.260967 4.763439 5.512271 2.580575 5.224093 47 H 3.561002 4.511522 6.535869 3.916496 5.947018 48 H 4.658548 3.647260 4.817541 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862671 6.724746 0.000000 9 N 9.888061 12.125689 7.632668 0.000000 10 C 1.326734 1.359330 6.169932 10.962470 0.000000 11 C 2.214936 1.322986 5.803584 11.829169 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042165 4.215344 14 C 4.648534 5.826723 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973416 6.488397 1.307174 8.894328 6.195691 17 C 6.467098 8.141610 2.311201 7.761574 7.735625 18 C 5.752787 7.664207 1.378963 6.862529 7.069682 19 C 8.949716 11.195167 6.480854 1.169218 10.077661 20 C 6.247280 8.349399 2.458050 5.398906 7.556277 21 C 7.297627 9.366282 3.740245 4.834654 8.572761 22 C 8.050380 10.200553 4.881435 3.514127 9.282636 23 C 7.891300 10.129578 5.089138 2.593052 9.087982 24 C 6.930003 9.197678 4.239409 3.515103 8.134495 25 C 6.046863 8.269213 2.855915 4.836668 7.321694 26 C 3.633922 4.128080 4.444445 11.403099 4.241420 27 C 3.944133 4.393816 5.222555 11.632766 4.354656 28 C 4.908631 4.784603 6.570936 12.964358 4.998288 29 C 5.539874 4.950351 7.233167 14.021233 5.507349 30 C 5.318479 4.702924 6.698450 13.840611 5.409774 31 C 4.422975 4.283325 5.365817 12.594685 4.801892 32 H 2.100421 2.148954 6.894133 10.987958 1.081461 33 H 3.241646 2.153940 6.143607 12.583007 3.145874 34 H 3.457802 5.378941 2.000671 8.222913 4.696425 35 H 5.080271 5.893533 3.324582 10.951770 6.021802 36 H 7.355873 9.004847 3.354755 7.717032 8.605914 37 H 7.713459 9.651662 4.089351 5.638144 8.974122 38 H 8.943017 11.050374 5.844034 3.495024 10.149162 39 H 7.089384 9.363281 4.875244 3.497223 8.221903 40 H 5.459083 7.663283 2.496104 5.651276 6.721352 41 H 3.853993 4.732987 4.983020 10.861477 4.377254 42 H 6.448474 5.622450 8.307769 15.036218 6.265070 43 H 6.099062 5.219799 7.451017 14.729655 6.106282 44 H 3.298065 3.922227 3.824171 10.735815 4.121114 45 H 2.630124 4.224714 2.735023 9.027353 3.834452 46 H 5.626020 7.052889 2.956509 9.606056 6.692957 47 H 6.660811 7.842197 3.453377 10.519910 7.715249 48 H 5.891695 6.772216 4.156457 11.299698 6.749552 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708448 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395298 2.910386 2.514891 1.500274 2.483939 17 C 7.098253 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825883 8.916103 8.950535 8.913862 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387329 6.564552 6.147528 6.741829 22 C 9.598164 7.465662 7.632217 7.344281 7.854453 23 C 9.655120 7.626735 7.652584 7.541517 7.913174 24 C 8.746818 6.739028 6.594037 6.587619 6.859210 25 C 7.684890 5.525037 5.328494 5.224148 5.555845 26 C 3.250389 2.522429 1.519427 2.531617 3.013639 27 C 3.895547 3.607932 2.533545 3.604940 3.644308 28 C 4.458050 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118878 5.137956 30 C 3.955869 4.385549 3.843104 4.429615 4.712997 31 C 3.281998 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835847 3.693501 4.727930 5.891460 34 H 4.678866 2.639629 1.925447 2.493356 3.037996 35 H 4.661528 2.758410 2.164188 1.094523 2.151576 36 H 7.967139 5.605670 5.842033 4.944152 5.711159 37 H 8.836503 6.577306 6.873658 6.320315 7.015024 38 H 10.449359 8.352241 8.607468 8.279323 8.827949 39 H 9.030032 7.175160 6.921705 7.060613 7.207592 40 H 7.098991 4.990211 4.577622 4.591207 4.798215 41 H 4.383800 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452560 5.054857 4.690676 5.112220 5.449769 44 H 2.656461 1.091955 2.190955 2.684749 4.146539 45 H 3.294122 1.092576 2.170771 2.846444 4.223289 46 H 6.173283 4.192967 2.779962 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234411 6.583382 10.630258 7.426642 28 C 6.122746 8.518881 7.933443 11.979827 8.807809 29 C 6.565249 8.951557 8.558271 12.997384 9.579113 30 C 5.852581 8.154451 7.944978 12.768299 9.093751 31 C 4.508961 6.789746 6.584481 11.503693 7.752557 32 H 7.061941 8.517016 7.751094 10.185497 8.072777 33 H 5.515802 7.240211 7.079783 11.542854 8.082533 34 H 2.491922 4.253093 3.245574 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178459 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332195 9.902373 6.993507 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696810 8.632098 13.639712 9.852285 44 H 3.085700 4.702743 4.656261 9.625806 5.809328 45 H 2.637760 3.936123 3.486974 7.938653 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210167 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075179 7.947811 6.724443 27 C 8.782015 9.704688 9.461765 8.220617 7.116990 28 C 10.163064 11.090747 10.831131 9.572630 8.489514 29 C 10.892957 11.918254 11.787626 10.588488 9.427123 30 C 10.339112 11.458733 11.488431 10.386136 9.141883 31 C 8.975970 10.114884 10.198923 9.144990 7.872257 32 H 9.053466 9.629336 9.314371 8.361117 7.699388 33 H 9.091655 10.148103 10.313986 9.439614 8.297580 34 H 5.215730 6.099661 5.915440 4.758489 3.565493 35 H 6.809499 8.078182 8.404428 7.536304 6.159235 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180085 8.803838 7.506906 6.502197 42 H 11.972693 12.989645 12.834086 11.616254 10.474428 43 H 11.046457 12.216909 12.332401 11.280338 10.005757 44 H 6.799293 7.974201 8.296341 7.510650 6.251646 45 H 5.389513 6.443341 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910836 47 H 6.747081 7.898795 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128253 5.026574 5.588421 6.201326 6.276311 33 H 3.343520 4.180269 4.582372 4.319504 3.499402 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991276 4.939997 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978374 9.131668 37 H 8.384831 9.229298 10.591898 11.206376 10.530410 38 H 10.111555 10.739034 12.125670 12.921166 12.414009 39 H 8.165606 8.256192 9.561250 10.672358 10.610105 40 H 5.882667 6.156912 7.513089 8.506374 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884763 4.166906 5.139761 5.204265 4.243267 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367297 3.678295 4.788378 5.529358 5.330211 47 H 4.012334 4.694842 5.621111 5.981807 5.465590 48 H 2.673332 3.130678 3.898239 4.278011 3.953339 31 32 33 34 35 31 C 0.000000 32 H 5.765035 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334726 5.232353 0.000000 35 H 2.809099 7.021319 4.432151 3.504575 0.000000 36 H 7.770863 9.369087 8.079009 5.293841 5.189719 37 H 9.150058 9.530357 9.187103 5.767122 6.830590 38 H 11.056209 10.482851 10.976194 7.137427 8.952040 39 H 9.440859 8.336236 9.793533 5.012676 8.070630 40 H 7.102163 7.108078 7.730270 2.716213 5.607879 41 H 3.368908 4.894407 4.872213 3.168252 4.475985 42 H 3.388129 6.874898 5.084860 6.928549 6.007206 43 H 2.136695 6.994528 3.768596 6.552640 4.549410 44 H 2.963531 5.171016 2.558607 3.554016 2.463536 45 H 4.145791 4.704936 3.727204 2.415842 3.244877 46 H 4.338618 7.416759 6.383730 2.593178 3.061133 47 H 4.487508 8.574186 6.704165 3.870355 2.512361 48 H 3.169661 7.585846 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288910 13.997009 11.662173 9.535609 43 H 9.619775 11.152334 13.138347 11.558969 9.227519 44 H 5.561292 6.821779 8.794863 8.040374 5.806808 45 H 4.831769 5.590710 7.306860 6.367433 4.283757 46 H 5.850439 6.833831 8.405833 6.368467 4.053215 47 H 5.452659 6.920068 8.816279 7.554330 5.194626 48 H 6.739178 8.085938 9.891294 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629435 6.213118 4.703878 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490515 6.182868 4.678259 4.364260 47 H 4.832815 6.898151 6.074273 4.791011 4.919632 48 H 3.438896 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7386287238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000012 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2606 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 0.000000162 0.000001705 2 9 -0.000001188 0.000000380 0.000001403 3 9 -0.000002921 0.000000285 -0.000001083 4 8 -0.000000577 0.000000029 -0.000000475 5 7 -0.000000199 -0.000000301 0.000000093 6 7 -0.000000124 -0.000000142 -0.000001171 7 7 0.000000252 -0.000000202 -0.000000583 8 7 0.000000379 0.000000020 0.000000287 9 7 0.000003180 -0.000000794 -0.000002192 10 6 0.000000040 0.000000129 -0.000001113 11 6 -0.000000246 -0.000000109 0.000000112 12 6 0.000000202 0.000000085 0.000000294 13 6 -0.000000669 0.000000208 0.000000138 14 6 -0.000000527 0.000000277 0.000000885 15 6 -0.000001256 0.000000378 0.000000795 16 6 0.000000266 0.000000104 0.000000953 17 6 0.000001322 0.000000044 0.000001308 18 6 0.000001137 -0.000000115 0.000000472 19 6 0.000002825 -0.000001142 -0.000001692 20 6 0.000001565 -0.000000295 -0.000000062 21 6 0.000002316 -0.000000392 0.000000100 22 6 0.000002695 -0.000000508 -0.000000478 23 6 0.000002422 -0.000000499 -0.000001164 24 6 0.000001664 -0.000000509 -0.000001325 25 6 0.000001233 -0.000000352 -0.000000788 26 6 -0.000001310 0.000000237 0.000000224 27 6 -0.000001852 0.000000198 -0.000000451 28 6 -0.000002590 0.000000393 -0.000000441 29 6 -0.000002657 0.000000448 0.000000133 30 6 -0.000002215 0.000000514 0.000000822 31 6 -0.000001485 0.000000443 0.000000737 32 1 0.000000015 -0.000000337 -0.000001716 33 1 -0.000000516 0.000000297 0.000000468 34 1 -0.000000143 -0.000000079 -0.000000459 35 1 -0.000000690 0.000000403 0.000001380 36 1 0.000001835 0.000000027 0.000001552 37 1 0.000002558 -0.000000307 0.000000667 38 1 0.000003289 -0.000000614 -0.000000307 39 1 0.000001447 -0.000000606 -0.000001885 40 1 0.000000707 -0.000000282 -0.000000903 41 1 -0.000001683 0.000000112 -0.000000873 42 1 -0.000003219 0.000000569 0.000000135 43 1 -0.000002357 0.000000646 0.000001250 44 1 0.000000051 0.000000168 0.000000874 45 1 0.000000552 -0.000000067 0.000000209 46 1 -0.000001185 0.000000239 0.000000219 47 1 -0.000001219 0.000000421 0.000001197 48 1 -0.000001775 0.000000438 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001140 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 0.000000073 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 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 48 DE= -4.00D-11 DEPred=-1.59D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00226 0.00323 0.00381 0.00623 Eigenvalues --- 0.00835 0.00990 0.01135 0.01287 0.01646 Eigenvalues --- 0.01681 0.01819 0.01928 0.02047 0.02050 Eigenvalues --- 0.02101 0.02121 0.02131 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02271 0.02394 Eigenvalues --- 0.02406 0.02568 0.03486 0.04296 0.04601 Eigenvalues --- 0.04876 0.05231 0.05399 0.05473 0.05617 Eigenvalues --- 0.05631 0.05909 0.06342 0.06891 0.07167 Eigenvalues --- 0.07503 0.08118 0.08511 0.09713 0.12580 Eigenvalues --- 0.15109 0.15673 0.15899 0.15939 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16013 Eigenvalues --- 0.16022 0.16091 0.16177 0.16399 0.17149 Eigenvalues --- 0.19310 0.19499 0.20279 0.21813 0.22058 Eigenvalues --- 0.22498 0.22916 0.23416 0.23732 0.23807 Eigenvalues --- 0.24251 0.24681 0.24830 0.24966 0.25014 Eigenvalues --- 0.25046 0.25116 0.25751 0.25990 0.27888 Eigenvalues --- 0.29497 0.29839 0.30890 0.31809 0.31935 Eigenvalues --- 0.33268 0.33726 0.34440 0.34481 0.34542 Eigenvalues --- 0.34630 0.34760 0.34981 0.35256 0.35397 Eigenvalues --- 0.35444 0.35460 0.35493 0.35530 0.35611 Eigenvalues --- 0.35937 0.35996 0.36134 0.36749 0.38644 Eigenvalues --- 0.40377 0.41481 0.41698 0.42326 0.43138 Eigenvalues --- 0.43702 0.44576 0.45279 0.45807 0.46065 Eigenvalues --- 0.46460 0.46675 0.47003 0.47167 0.47744 Eigenvalues --- 0.48002 0.48995 0.49718 0.51347 0.52155 Eigenvalues --- 0.52514 0.53064 0.54995 0.55500 0.60053 Eigenvalues --- 0.63360 0.67446 1.22610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.65577095D-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= 1.63935351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 -0.00000 0.00000 -0.00003 -0.00003 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.772913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889992 8.119640 6.736497 2 9 0 -1.797689 10.945868 2.997537 3 9 0 2.390511 9.338965 -0.058560 4 8 0 1.183781 8.321254 4.467298 5 7 0 1.089595 11.288340 4.951501 6 7 0 2.380298 11.056144 5.306964 7 7 0 2.207972 12.979226 4.100062 8 7 0 -0.464179 7.306558 6.529530 9 7 0 3.547520 3.961816 12.095191 10 6 0 2.998414 12.101577 4.772898 11 6 0 1.013097 12.426432 4.230391 12 6 0 0.044729 10.325496 5.218947 13 6 0 0.056092 9.132837 4.226553 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391107 8.101585 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795917 4.484110 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236113 6.214715 10.099585 22 6 0 0.649552 5.596032 10.963727 23 6 0 1.879987 5.119897 10.482088 24 6 0 2.202350 5.275846 9.125377 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171270 9.633480 2.796605 27 6 0 1.243886 9.246873 1.991606 28 6 0 1.344323 9.730056 0.695735 29 6 0 0.411936 10.598506 0.148762 30 6 0 -0.658598 10.996624 0.942505 31 6 0 -0.756402 10.512121 2.236400 32 1 0 4.065648 12.236296 4.884343 33 1 0 0.076053 12.806608 3.845939 34 1 0 1.023084 7.875895 5.318509 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262595 9.018673 37 1 0 -1.176795 6.588305 10.491736 38 1 0 0.400928 5.480840 12.013240 39 1 0 3.152187 4.908330 8.751780 40 1 0 1.554220 6.010522 7.220103 41 1 0 1.994660 8.573251 2.384646 42 1 0 0.525780 10.954943 -0.868328 43 1 0 -1.413918 11.680518 0.572673 44 1 0 -0.909045 10.855436 5.175999 45 1 0 0.183093 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702359 47 1 0 -2.183662 6.497908 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391103 3.503095 5.531108 3.007811 0.000000 6 N 6.200209 4.775060 5.633618 3.101019 1.358744 7 N 7.520346 4.625519 5.529824 4.783360 2.198820 8 N 2.566809 5.243834 7.462095 2.828105 4.556202 9 N 9.351186 12.653677 13.340392 9.098171 10.523862 10 C 7.374610 5.243108 5.598621 4.204417 2.082509 11 C 6.329544 3.407714 5.461210 4.115549 1.349483 12 C 3.972574 2.951953 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930303 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230265 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498191 19 C 8.184978 11.528820 12.421407 8.058349 9.506606 20 C 3.980181 7.574529 9.568785 4.824401 6.287581 21 C 4.688516 8.675334 10.947511 6.178695 7.348602 22 C 6.063535 9.903026 11.769932 7.065114 8.291133 23 C 6.766138 10.172795 11.365141 6.849168 8.322368 24 C 6.302846 9.257423 10.044353 5.657711 7.403347 25 C 4.991144 7.933571 9.077073 4.512046 6.335749 26 C 5.213998 2.374770 3.628187 2.353365 2.868006 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774687 3.621964 2.354609 4.942810 4.899122 30 C 6.842989 2.350162 3.612067 4.793342 4.383301 31 C 5.525128 1.360788 4.067702 3.679825 3.373721 32 H 8.292060 6.293168 5.969330 4.879205 3.124103 33 H 6.254631 2.773634 5.711950 4.661711 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432769 35 H 2.829528 2.319072 6.167319 3.359340 4.030422 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471728 6.698454 7.610589 38 H 6.755549 10.769557 12.828559 8.100744 9.168941 39 H 7.133149 9.698683 9.891045 5.820607 7.707200 40 H 4.943003 7.309104 8.047164 3.613121 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844424 42 H 8.805668 4.510377 2.596984 5.986500 5.856573 43 H 7.269895 2.562607 4.511652 5.762013 5.059201 44 H 3.720737 2.354477 6.370821 3.362180 2.057272 45 H 3.610631 3.924190 6.696834 2.601830 2.065473 46 H 4.260962 4.763428 5.512275 2.580577 5.224086 47 H 3.560994 4.511508 6.535879 3.916497 5.947019 48 H 4.658544 3.647242 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862624 6.724720 0.000000 9 N 9.887969 12.125599 7.632667 0.000000 10 C 1.326734 1.359329 6.169887 10.962353 0.000000 11 C 2.214935 1.322987 5.803576 11.829121 2.083586 12 C 2.448771 3.601918 3.330255 10.002435 3.475296 13 C 3.204424 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694154 6.874414 3.148754 10.341544 6.713654 16 C 4.973390 6.488397 1.307174 8.894328 6.195673 17 C 6.467053 8.141609 2.311201 7.761575 7.735590 18 C 5.752731 7.664184 1.378963 6.862530 7.069630 19 C 8.949627 11.195086 6.480854 1.169218 10.077552 20 C 6.247209 8.349355 2.458050 5.398906 7.556204 21 C 7.297552 9.366239 3.740245 4.834654 8.572683 22 C 8.050297 10.200497 4.881435 3.514127 9.282545 23 C 7.891214 10.129506 5.089137 2.593052 9.087881 24 C 6.929920 9.197602 4.239409 3.515104 8.134395 25 C 6.046787 8.269150 2.855915 4.836669 7.321608 26 C 3.633963 4.128095 4.444444 11.403093 4.241460 27 C 3.944173 4.393803 5.222553 11.632755 4.354686 28 C 4.908685 4.784604 6.570934 12.964346 4.998338 29 C 5.539940 4.950388 7.233167 14.021224 5.507425 30 C 5.318547 4.702988 6.698450 13.840605 5.409859 31 C 4.423033 4.283382 5.365817 12.594681 4.801962 32 H 2.100422 2.148954 6.894076 10.987803 1.081461 33 H 3.241646 2.153940 6.143619 12.582988 3.145874 34 H 3.457767 5.378900 2.000667 8.222908 4.696382 35 H 5.080278 5.893563 3.324582 10.951769 6.021822 36 H 7.355826 9.004849 3.354755 7.717033 8.605877 37 H 7.713389 9.651633 4.089351 5.638144 8.974054 38 H 8.942934 11.050321 5.844034 3.495024 10.149071 39 H 7.089301 9.363193 4.875243 3.497224 8.221797 40 H 5.459012 7.663217 2.496104 5.651276 6.721269 41 H 3.854013 4.732945 4.983017 10.861463 4.377254 42 H 6.448543 5.622489 8.307769 15.036208 6.265151 43 H 6.099134 5.219885 7.451018 14.729652 6.106378 44 H 3.298062 3.922234 3.824198 10.735837 4.121116 45 H 2.630112 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052875 2.956512 9.606062 6.692948 47 H 6.660809 7.842206 3.453380 10.519917 7.715253 48 H 5.891713 6.772228 4.156460 11.299703 6.749573 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708458 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098272 4.665254 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825842 8.916103 8.950532 8.913862 9.235412 20 C 7.605845 5.292485 5.289366 4.924616 5.460781 21 C 8.636747 6.387333 6.564551 6.147528 6.741832 22 C 9.598143 7.465664 7.632215 7.344281 7.854456 23 C 9.655085 7.626735 7.652582 7.541517 7.913178 24 C 8.746776 6.739027 6.594034 6.587619 6.859214 25 C 7.684856 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013637 27 C 3.895512 3.607927 2.533544 3.604943 3.644314 28 C 4.458020 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955895 4.385549 3.843104 4.429616 4.712992 31 C 3.282029 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112796 6.634671 7.549710 33 H 1.081845 2.835851 3.693488 4.727946 5.891462 34 H 4.678834 2.639628 1.925447 2.493357 3.038001 35 H 4.661556 2.758407 2.164188 1.094523 2.151575 36 H 7.967163 5.605679 5.842035 4.944152 5.711157 37 H 8.836504 6.577311 6.873658 6.320316 7.015025 38 H 10.449341 8.352244 8.607467 8.279324 8.827952 39 H 9.029979 7.175158 6.921701 7.060613 7.207597 40 H 7.098950 4.990209 4.577618 4.591207 4.798220 41 H 4.383747 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452604 5.054859 4.690676 5.112220 5.449762 44 H 2.656470 1.091955 2.190955 2.684761 4.146546 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173271 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630249 7.426638 28 C 6.122748 8.518884 7.933442 11.979817 8.807805 29 C 6.565252 8.951561 8.558272 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061914 8.516963 7.751024 10.185351 8.072680 33 H 5.515832 7.240262 7.079809 11.542842 8.082545 34 H 2.491919 4.253090 3.245570 7.158127 3.854791 35 H 2.115620 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902361 6.993500 42 H 7.629357 10.017665 9.636414 14.026525 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085729 4.702784 4.656296 9.625830 5.809359 45 H 2.637745 3.936111 3.486968 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406187 5.572385 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075175 7.947805 6.724439 27 C 8.782011 9.704682 9.461757 8.220608 7.116983 28 C 10.163060 11.090741 10.831122 9.572620 8.489506 29 C 10.892955 11.918251 11.787619 10.588480 9.427117 30 C 10.339113 11.458733 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198922 9.144987 7.872255 32 H 9.053361 9.629213 9.314237 8.360988 7.699277 33 H 9.091677 10.148115 10.313980 9.439597 8.297570 34 H 5.215725 6.099656 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370145 9.180076 8.803827 7.506895 6.502188 42 H 11.972692 12.989641 12.834079 11.616245 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799326 7.974231 8.296367 7.510672 6.251669 45 H 5.389511 6.443343 6.650229 5.853008 4.671576 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747084 7.898798 8.071280 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128302 5.026621 5.588496 6.201427 6.276414 33 H 3.343488 4.180203 4.582299 4.319450 3.499383 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131675 37 H 8.384832 9.229296 10.591896 11.206378 10.530414 38 H 10.111553 10.739029 12.125665 12.921164 12.414010 39 H 8.165599 8.256181 9.561238 10.672347 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884748 4.166887 5.139738 5.204240 4.243245 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330204 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278012 3.953332 31 32 33 34 35 31 C 0.000000 32 H 5.765115 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334679 5.232329 0.000000 35 H 2.809102 7.021338 4.432188 3.504574 0.000000 36 H 7.770869 9.369029 8.079069 5.293837 5.189718 37 H 9.150062 9.530261 9.187140 5.767117 6.830590 38 H 11.056211 10.482725 10.976212 7.137422 8.952039 39 H 9.440854 8.336100 9.793502 5.012671 8.070629 40 H 7.102159 7.107975 7.730249 2.716207 5.607879 41 H 3.368908 4.894423 4.872139 3.168251 4.475991 42 H 3.388129 6.875009 5.084804 6.928549 6.007214 43 H 2.136695 6.994643 3.768602 6.552640 4.549414 44 H 2.963512 5.171016 2.558622 3.554026 2.463543 45 H 4.145789 4.704925 3.727214 2.415851 3.244855 46 H 4.338610 7.416750 6.383718 2.593184 3.061133 47 H 4.487503 8.574189 6.704180 3.870359 2.512361 48 H 3.169652 7.585874 5.750033 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237813 7.437198 5.490284 42 H 11.039704 12.288911 13.997006 11.662161 9.535602 43 H 9.619783 11.152339 13.138350 11.558963 9.227515 44 H 5.561334 6.821815 8.794895 8.040391 5.806826 45 H 4.831758 5.590705 7.306861 6.367443 4.283765 46 H 5.850436 6.833833 8.405837 6.368474 4.053221 47 H 5.452655 6.920070 8.816283 7.554337 5.194632 48 H 6.739176 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629419 6.213091 4.703856 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182859 4.678268 4.364260 47 H 4.832825 6.898154 6.074266 4.791022 4.919620 48 H 3.438911 5.178074 4.689215 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418583 0.0696897 0.0645944 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 3124.7383012313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000014 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2767 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3115 1590. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 0.000000268 0.000001727 2 9 -0.000001052 0.000000546 0.000001371 3 9 -0.000002989 0.000000308 -0.000001026 4 8 -0.000000568 0.000000022 -0.000000525 5 7 0.000000288 0.000000084 -0.000000361 6 7 0.000000337 -0.000000232 -0.000000567 7 7 -0.000000820 0.000000002 -0.000000610 8 7 0.000000493 -0.000000048 0.000000386 9 7 0.000003159 -0.000001056 -0.000002190 10 6 -0.000000018 -0.000000515 -0.000001230 11 6 -0.000000248 0.000000337 -0.000000123 12 6 -0.000000052 0.000000052 0.000000329 13 6 -0.000000592 -0.000000003 0.000000239 14 6 -0.000000630 0.000000276 0.000000862 15 6 -0.000001233 0.000000330 0.000000719 16 6 0.000000036 0.000000183 0.000000871 17 6 0.000001371 0.000000008 0.000001244 18 6 0.000001143 -0.000000112 0.000000559 19 6 0.000002817 -0.000000600 -0.000001726 20 6 0.000001582 -0.000000253 -0.000000059 21 6 0.000002299 -0.000000373 0.000000077 22 6 0.000002708 -0.000000548 -0.000000424 23 6 0.000002412 -0.000000717 -0.000001194 24 6 0.000001673 -0.000000553 -0.000001328 25 6 0.000001290 -0.000000350 -0.000000758 26 6 -0.000001358 0.000000296 0.000000173 27 6 -0.000001791 0.000000237 -0.000000458 28 6 -0.000002394 0.000000278 -0.000000436 29 6 -0.000002747 0.000000513 0.000000160 30 6 -0.000002229 0.000000545 0.000000734 31 6 -0.000001600 0.000000401 0.000000816 32 1 0.000000133 -0.000000341 -0.000001715 33 1 -0.000000351 0.000000036 0.000000583 34 1 -0.000000158 -0.000000046 -0.000000420 35 1 -0.000000658 0.000000354 0.000001382 36 1 0.000001805 -0.000000014 0.000001561 37 1 0.000002561 -0.000000323 0.000000647 38 1 0.000003276 -0.000000617 -0.000000321 39 1 0.000001417 -0.000000600 -0.000001886 40 1 0.000000706 -0.000000309 -0.000000890 41 1 -0.000001695 0.000000118 -0.000000919 42 1 -0.000003219 0.000000567 0.000000111 43 1 -0.000002352 0.000000634 0.000001257 44 1 0.000000129 0.000000133 0.000000944 45 1 0.000000599 -0.000000048 0.000000244 46 1 -0.000001178 0.000000242 0.000000216 47 1 -0.000001200 0.000000438 0.000001195 48 1 -0.000001781 0.000000449 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000074 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 9 10 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 49 DE= 6.78D-11 DEPred=-1.77D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00377 0.00620 Eigenvalues --- 0.00834 0.00983 0.01138 0.01288 0.01647 Eigenvalues --- 0.01683 0.01820 0.01928 0.02047 0.02050 Eigenvalues --- 0.02104 0.02121 0.02131 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02268 0.02402 Eigenvalues --- 0.02409 0.02575 0.03467 0.04268 0.04608 Eigenvalues --- 0.04888 0.05234 0.05422 0.05467 0.05617 Eigenvalues --- 0.05631 0.05903 0.06244 0.06919 0.07166 Eigenvalues --- 0.07500 0.08094 0.08525 0.09715 0.12569 Eigenvalues --- 0.15103 0.15684 0.15894 0.15938 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16013 Eigenvalues --- 0.16022 0.16092 0.16174 0.16405 0.17153 Eigenvalues --- 0.19360 0.19491 0.20127 0.21794 0.22066 Eigenvalues --- 0.22501 0.22917 0.23429 0.23714 0.23903 Eigenvalues --- 0.24243 0.24684 0.24827 0.24965 0.25013 Eigenvalues --- 0.25055 0.25116 0.25751 0.25948 0.27908 Eigenvalues --- 0.29492 0.29815 0.30920 0.31833 0.31929 Eigenvalues --- 0.33219 0.33712 0.34441 0.34483 0.34543 Eigenvalues --- 0.34628 0.34764 0.34985 0.35256 0.35397 Eigenvalues --- 0.35442 0.35460 0.35493 0.35530 0.35604 Eigenvalues --- 0.35939 0.36005 0.36131 0.36752 0.38681 Eigenvalues --- 0.40399 0.41481 0.41692 0.42326 0.43159 Eigenvalues --- 0.43719 0.44614 0.45283 0.45792 0.46086 Eigenvalues --- 0.46407 0.46675 0.47005 0.47168 0.47742 Eigenvalues --- 0.48003 0.48984 0.49734 0.51335 0.52265 Eigenvalues --- 0.52511 0.53077 0.54977 0.55505 0.59950 Eigenvalues --- 0.63453 0.67403 1.22608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.76587369D-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= 1.73750505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003239 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22394 D31 -2.94725 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.870846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797660 10.945885 2.997555 3 9 0 2.390511 9.338948 -0.058564 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288354 4.951488 6 7 0 2.380312 11.056172 5.306894 7 7 0 2.207904 12.979271 4.100029 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998389 12.101622 4.772817 11 6 0 1.013043 12.426456 4.230400 12 6 0 0.044748 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226558 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795897 4.484083 11.367619 20 6 0 0.073524 6.373558 8.739152 21 6 0 -0.236119 6.214712 10.099590 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202337 5.275822 9.125384 25 6 0 1.306837 5.895392 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695736 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658580 10.996632 0.942517 31 6 0 -0.756382 10.512128 2.236412 32 1 0 4.065625 12.236356 4.884218 33 1 0 0.075976 12.806623 3.845994 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176798 6.588309 10.491740 38 1 0 0.400915 5.480833 12.013246 39 1 0 3.152172 4.908298 8.751788 40 1 0 1.554214 6.010502 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868322 43 1 0 -1.413895 11.680533 0.572689 44 1 0 -0.909035 10.855414 5.176032 45 1 0 0.183142 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503049 5.531112 3.007831 0.000000 6 N 6.200232 4.775003 5.633569 3.101031 1.358744 7 N 7.520323 4.625435 5.529845 4.783397 2.198820 8 N 2.566810 5.243833 7.462097 2.828110 4.556221 9 N 9.351185 12.653676 13.340408 9.098178 10.523906 10 C 7.374618 5.243030 5.598582 4.204443 2.082508 11 C 6.329506 3.407646 5.461257 4.115584 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528817 12.421421 8.058355 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287608 21 C 4.688515 8.675328 10.947517 6.178699 7.348626 22 C 6.063534 9.903021 11.769941 7.065119 8.291164 23 C 6.766138 10.172792 11.365153 6.849174 8.322406 24 C 6.302846 9.257422 10.044366 5.657718 7.403388 25 C 4.991145 7.933571 9.077083 4.512052 6.335786 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899103 30 C 6.842980 2.350162 3.612067 4.793343 4.383269 31 C 5.525121 1.360788 4.067702 3.679825 3.373689 32 H 8.292081 6.293085 5.969260 4.879228 3.124103 33 H 6.254564 2.773573 5.712040 4.661748 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432795 35 H 2.829528 2.319078 6.167309 3.359339 4.030410 36 H 2.444223 7.117444 10.618472 6.084381 6.870757 37 H 4.402482 8.691188 11.471731 6.698457 7.610607 38 H 6.755548 10.769550 12.828567 8.100749 9.168970 39 H 7.133149 9.698684 9.891060 5.820614 7.707246 40 H 4.943004 7.309106 8.047175 3.613129 5.763527 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856554 43 H 7.269885 2.562608 4.511652 5.762013 5.059162 44 H 3.720694 2.354486 6.370845 3.362179 2.057270 45 H 3.610649 3.924195 6.696827 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535869 3.916495 5.947018 48 H 4.658548 3.647261 4.817541 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862673 6.724746 0.000000 9 N 9.888064 12.125692 7.632668 0.000000 10 C 1.326734 1.359330 6.169933 10.962474 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042165 4.215344 14 C 4.648534 5.826723 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973417 6.488397 1.307174 8.894328 6.195692 17 C 6.467100 8.141610 2.311201 7.761574 7.735627 18 C 5.752789 7.664208 1.378963 6.862529 7.069684 19 C 8.949718 11.195170 6.480854 1.169218 10.077665 20 C 6.247283 8.349400 2.458050 5.398906 7.556280 21 C 7.297629 9.366282 3.740245 4.834654 8.572763 22 C 8.050382 10.200554 4.881435 3.514128 9.282638 23 C 7.891302 10.129580 5.089138 2.593052 9.087986 24 C 6.930006 9.197682 4.239409 3.515103 8.134499 25 C 6.046866 8.269216 2.855915 4.836668 7.321698 26 C 3.633920 4.128080 4.444445 11.403099 4.241419 27 C 3.944131 4.393816 5.222555 11.632766 4.354655 28 C 4.908629 4.784603 6.570936 12.964358 4.998286 29 C 5.539872 4.950350 7.233167 14.021233 5.507346 30 C 5.318476 4.702921 6.698450 13.840611 5.409771 31 C 4.422973 4.283323 5.365817 12.594685 4.801889 32 H 2.100421 2.148954 6.894135 10.987963 1.081461 33 H 3.241646 2.153940 6.143607 12.583007 3.145874 34 H 3.457803 5.378943 2.000671 8.222913 4.696427 35 H 5.080271 5.893532 3.324582 10.951770 6.021801 36 H 7.355875 9.004847 3.354755 7.717032 8.605916 37 H 7.713460 9.651662 4.089350 5.638144 8.974123 38 H 8.943019 11.050375 5.844034 3.495024 10.149164 39 H 7.089388 9.363285 4.875244 3.497223 8.221908 40 H 5.459086 7.663286 2.496105 5.651276 6.721356 41 H 3.853992 4.732988 4.983020 10.861477 4.377254 42 H 6.448472 5.622448 8.307769 15.036218 6.265067 43 H 6.099059 5.219796 7.451017 14.729655 6.106278 44 H 3.298065 3.922227 3.824170 10.735814 4.121114 45 H 2.630125 4.224714 2.735023 9.027353 3.834453 46 H 5.626021 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891694 6.772215 4.156457 11.299698 6.749551 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708448 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665245 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916103 8.950535 8.913862 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387328 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632217 7.344281 7.854454 23 C 9.655121 7.626734 7.652584 7.541517 7.913174 24 C 8.746820 6.739028 6.594037 6.587619 6.859210 25 C 7.684892 5.525038 5.328494 5.224148 5.555845 26 C 3.250389 2.522429 1.519427 2.531617 3.013639 27 C 3.895548 3.607932 2.533545 3.604939 3.644308 28 C 4.458051 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118878 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281997 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835847 3.693501 4.727929 5.891460 34 H 4.678867 2.639629 1.925447 2.493356 3.037996 35 H 4.661526 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836501 6.577305 6.873657 6.320315 7.015024 38 H 10.449358 8.352240 8.607468 8.279323 8.827949 39 H 9.030034 7.175161 6.921706 7.060613 7.207592 40 H 7.098993 4.990212 4.577622 4.591207 4.798214 41 H 4.383802 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452558 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173283 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122746 8.518881 7.933443 11.979827 8.807809 29 C 6.565249 8.951556 8.558271 12.997384 9.579113 30 C 5.852581 8.154451 7.944978 12.768299 9.093751 31 C 4.508961 6.789746 6.584481 11.503693 7.752556 32 H 7.061942 8.517018 7.751097 10.185501 8.072781 33 H 5.515801 7.240209 7.079782 11.542854 8.082532 34 H 2.491922 4.253093 3.245575 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178459 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332196 9.902373 6.993507 42 H 7.629353 10.017660 9.636413 14.026534 10.653505 43 H 6.493647 8.696810 8.632098 13.639712 9.852284 44 H 3.085699 4.702742 4.656260 9.625805 5.809327 45 H 2.637761 3.936123 3.486974 7.938652 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075179 7.947811 6.724444 27 C 8.782014 9.704688 9.461766 8.220618 7.116991 28 C 10.163064 11.090747 10.831131 9.572630 8.489514 29 C 10.892956 11.918254 11.787626 10.588488 9.427123 30 C 10.339111 11.458733 11.488431 10.386136 9.141883 31 C 8.975970 10.114883 10.198923 9.144990 7.872257 32 H 9.053469 9.629340 9.314375 8.361122 7.699393 33 H 9.091653 10.148101 10.313986 9.439615 8.297581 34 H 5.215730 6.099661 5.915440 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180085 8.803838 7.506906 6.502198 42 H 11.972693 12.989645 12.834086 11.616254 10.474429 43 H 11.046456 12.216908 12.332400 11.280339 10.005757 44 H 6.799291 7.974199 8.296340 7.510650 6.251645 45 H 5.389512 6.443341 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910835 47 H 6.747082 7.898795 8.071275 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128251 5.026572 5.588418 6.201323 6.276308 33 H 3.343521 4.180272 4.582375 4.319507 3.499403 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384831 9.229297 10.591897 11.206376 10.530410 38 H 10.111555 10.739034 12.125670 12.921166 12.414009 39 H 8.165607 8.256192 9.561251 10.672358 10.610106 40 H 5.882668 6.156912 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166906 5.139762 5.204266 4.243268 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367297 3.678295 4.788377 5.529358 5.330212 47 H 4.012334 4.694842 5.621110 5.981807 5.465590 48 H 2.673332 3.130678 3.898239 4.278011 3.953339 31 32 33 34 35 31 C 0.000000 32 H 5.765032 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334727 5.232353 0.000000 35 H 2.809099 7.021319 4.432150 3.504575 0.000000 36 H 7.770863 9.369089 8.079007 5.293841 5.189719 37 H 9.150057 9.530359 9.187100 5.767121 6.830590 38 H 11.056209 10.482854 10.976192 7.137427 8.952040 39 H 9.440859 8.336242 9.793535 5.012677 8.070630 40 H 7.102164 7.108083 7.730272 2.716214 5.607879 41 H 3.368908 4.894406 4.872216 3.168252 4.475985 42 H 3.388129 6.874894 5.084862 6.928549 6.007205 43 H 2.136695 6.994524 3.768596 6.552640 4.549410 44 H 2.963531 5.171016 2.558606 3.554016 2.463536 45 H 4.145791 4.704936 3.727203 2.415841 3.244878 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704165 3.870355 2.512361 48 H 3.169662 7.585845 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288909 13.997008 11.662173 9.535610 43 H 9.619775 11.152333 13.138347 11.558970 9.227520 44 H 5.561290 6.821776 8.794861 8.040374 5.806808 45 H 4.831770 5.590709 7.306859 6.367433 4.283758 46 H 5.850438 6.833831 8.405834 6.368467 4.053214 47 H 5.452659 6.920069 8.816280 7.554329 5.194625 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213119 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490515 6.182868 4.678259 4.364260 47 H 4.832815 6.898150 6.074272 4.791010 4.919632 48 H 3.438896 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7386457935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000013 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000650 0.000000157 0.000001701 2 9 -0.000001195 0.000000375 0.000001402 3 9 -0.000002917 0.000000284 -0.000001087 4 8 -0.000000579 0.000000032 -0.000000475 5 7 -0.000000203 -0.000000323 0.000000110 6 7 -0.000000160 -0.000000135 -0.000001186 7 7 0.000000289 -0.000000211 -0.000000580 8 7 0.000000372 0.000000021 0.000000285 9 7 0.000003182 -0.000000781 -0.000002192 10 6 0.000000045 0.000000151 -0.000001115 11 6 -0.000000249 -0.000000118 0.000000126 12 6 0.000000217 0.000000092 0.000000291 13 6 -0.000000674 0.000000209 0.000000129 14 6 -0.000000520 0.000000279 0.000000887 15 6 -0.000001259 0.000000379 0.000000798 16 6 0.000000279 0.000000102 0.000000962 17 6 0.000001323 0.000000048 0.000001312 18 6 0.000001138 -0.000000117 0.000000463 19 6 0.000002815 -0.000001164 -0.000001699 20 6 0.000001564 -0.000000295 -0.000000063 21 6 0.000002318 -0.000000396 0.000000104 22 6 0.000002701 -0.000000508 -0.000000484 23 6 0.000002427 -0.000000489 -0.000001162 24 6 0.000001662 -0.000000508 -0.000001314 25 6 0.000001234 -0.000000352 -0.000000788 26 6 -0.000001307 0.000000234 0.000000225 27 6 -0.000001857 0.000000195 -0.000000451 28 6 -0.000002597 0.000000396 -0.000000438 29 6 -0.000002655 0.000000447 0.000000129 30 6 -0.000002217 0.000000514 0.000000829 31 6 -0.000001476 0.000000443 0.000000735 32 1 0.000000013 -0.000000336 -0.000001717 33 1 -0.000000522 0.000000306 0.000000460 34 1 -0.000000143 -0.000000081 -0.000000460 35 1 -0.000000691 0.000000405 0.000001381 36 1 0.000001835 0.000000030 0.000001552 37 1 0.000002557 -0.000000307 0.000000669 38 1 0.000003289 -0.000000613 -0.000000308 39 1 0.000001446 -0.000000605 -0.000001886 40 1 0.000000707 -0.000000282 -0.000000903 41 1 -0.000001683 0.000000113 -0.000000870 42 1 -0.000003218 0.000000569 0.000000136 43 1 -0.000002358 0.000000647 0.000001250 44 1 0.000000049 0.000000168 0.000000873 45 1 0.000000550 -0.000000067 0.000000209 46 1 -0.000001185 0.000000238 0.000000219 47 1 -0.000001220 0.000000419 0.000001196 48 1 -0.000001775 0.000000437 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000079 Search for a local minimum. Step number 50 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 50 DE= -9.05D-11 DEPred=-1.87D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00323 0.00381 0.00623 Eigenvalues --- 0.00835 0.00992 0.01139 0.01287 0.01646 Eigenvalues --- 0.01681 0.01819 0.01930 0.02047 0.02050 Eigenvalues --- 0.02100 0.02121 0.02131 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02269 0.02396 Eigenvalues --- 0.02408 0.02568 0.03488 0.04297 0.04606 Eigenvalues --- 0.04879 0.05231 0.05398 0.05473 0.05617 Eigenvalues --- 0.05631 0.05910 0.06346 0.06893 0.07163 Eigenvalues --- 0.07503 0.08115 0.08514 0.09716 0.12582 Eigenvalues --- 0.15100 0.15672 0.15902 0.15937 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16013 Eigenvalues --- 0.16022 0.16093 0.16177 0.16403 0.17148 Eigenvalues --- 0.19317 0.19502 0.20256 0.21813 0.22056 Eigenvalues --- 0.22499 0.22917 0.23413 0.23736 0.23811 Eigenvalues --- 0.24253 0.24681 0.24837 0.24973 0.25017 Eigenvalues --- 0.25052 0.25117 0.25754 0.25994 0.27939 Eigenvalues --- 0.29494 0.29839 0.30902 0.31823 0.31954 Eigenvalues --- 0.33264 0.33723 0.34442 0.34485 0.34544 Eigenvalues --- 0.34627 0.34759 0.34987 0.35256 0.35397 Eigenvalues --- 0.35443 0.35460 0.35493 0.35531 0.35616 Eigenvalues --- 0.35937 0.35998 0.36133 0.36754 0.38636 Eigenvalues --- 0.40376 0.41483 0.41705 0.42328 0.43139 Eigenvalues --- 0.43701 0.44588 0.45281 0.45809 0.46074 Eigenvalues --- 0.46426 0.46675 0.47004 0.47167 0.47751 Eigenvalues --- 0.48003 0.48977 0.49718 0.51357 0.52176 Eigenvalues --- 0.52513 0.53077 0.55017 0.55495 0.60044 Eigenvalues --- 0.63373 0.67532 1.22617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.68276726D-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= 1.63266064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.040802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119639 6.736496 2 9 0 -1.797690 10.945867 2.997536 3 9 0 2.390511 9.338966 -0.058560 4 8 0 1.183781 8.321254 4.467298 5 7 0 1.089595 11.288340 4.951501 6 7 0 2.380298 11.056144 5.306967 7 7 0 2.207974 12.979225 4.100063 8 7 0 -0.464179 7.306558 6.529530 9 7 0 3.547521 3.961817 12.095190 10 6 0 2.998415 12.101575 4.772901 11 6 0 1.013099 12.426431 4.230391 12 6 0 0.044728 10.325496 5.218947 13 6 0 0.056091 9.132838 4.226553 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391106 8.101585 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484111 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236113 6.214716 10.099585 22 6 0 0.649552 5.596033 10.963727 23 6 0 1.879988 5.119897 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243886 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411936 10.598506 0.148762 30 6 0 -0.658599 10.996624 0.942505 31 6 0 -0.756403 10.512121 2.236400 32 1 0 4.065649 12.236295 4.884347 33 1 0 0.076055 12.806608 3.845937 34 1 0 1.023084 7.875895 5.318509 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262593 9.018672 37 1 0 -1.176794 6.588306 10.491736 38 1 0 0.400929 5.480842 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554220 6.010521 7.220102 41 1 0 1.994660 8.573252 2.384646 42 1 0 0.525780 10.954943 -0.868328 43 1 0 -1.413919 11.680518 0.572673 44 1 0 -0.909045 10.855437 5.175998 45 1 0 0.183092 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702359 47 1 0 -2.183662 6.497908 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391103 3.503096 5.531108 3.007810 0.000000 6 N 6.200208 4.775061 5.633620 3.101019 1.358744 7 N 7.520347 4.625522 5.529823 4.783359 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351186 12.653677 13.340392 9.098171 10.523860 10 C 7.374610 5.243110 5.598622 4.204417 2.082509 11 C 6.329545 3.407716 5.461209 4.115548 1.349483 12 C 3.972575 2.951953 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930303 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498190 19 C 8.184978 11.528820 12.421407 8.058349 9.506605 20 C 3.980181 7.574529 9.568785 4.824401 6.287580 21 C 4.688516 8.675334 10.947511 6.178694 7.348600 22 C 6.063535 9.903026 11.769932 7.065114 8.291131 23 C 6.766138 10.172795 11.365141 6.849167 8.322367 24 C 6.302846 9.257423 10.044353 5.657711 7.403347 25 C 4.991144 7.933571 9.077073 4.512046 6.335749 26 C 5.213998 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774687 3.621964 2.354609 4.942810 4.899123 30 C 6.842989 2.350161 3.612067 4.793342 4.383302 31 C 5.525128 1.360788 4.067702 3.679825 3.373722 32 H 8.292060 6.293171 5.969332 4.879204 3.124103 33 H 6.254634 2.773636 5.711947 4.661710 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432768 35 H 2.829528 2.319072 6.167319 3.359340 4.030422 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471728 6.698454 7.610587 38 H 6.755549 10.769556 12.828558 8.100744 9.168939 39 H 7.133149 9.698683 9.891044 5.820607 7.707200 40 H 4.943003 7.309104 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856574 43 H 7.269895 2.562607 4.511652 5.762013 5.059202 44 H 3.720739 2.354477 6.370820 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601830 2.065473 46 H 4.260962 4.763427 5.512275 2.580577 5.224086 47 H 3.560994 4.511508 6.535879 3.916497 5.947020 48 H 4.658544 3.647242 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862622 6.724719 0.000000 9 N 9.887966 12.125596 7.632667 0.000000 10 C 1.326734 1.359329 6.169885 10.962349 0.000000 11 C 2.214935 1.322987 5.803575 11.829119 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694154 6.874414 3.148754 10.341544 6.713654 16 C 4.973389 6.488397 1.307174 8.894328 6.195672 17 C 6.467052 8.141609 2.311201 7.761575 7.735589 18 C 5.752729 7.664183 1.378963 6.862530 7.069629 19 C 8.949624 11.195084 6.480854 1.169218 10.077548 20 C 6.247207 8.349353 2.458050 5.398906 7.556201 21 C 7.297549 9.366237 3.740245 4.834654 8.572680 22 C 8.050294 10.200495 4.881435 3.514128 9.282541 23 C 7.891211 10.129504 5.089137 2.593052 9.087878 24 C 6.929918 9.197600 4.239409 3.515104 8.134393 25 C 6.046785 8.269148 2.855915 4.836669 7.321605 26 C 3.633964 4.128096 4.444444 11.403093 4.241461 27 C 3.944174 4.393803 5.222553 11.632755 4.354687 28 C 4.908687 4.784604 6.570934 12.964345 4.998340 29 C 5.539942 4.950390 7.233167 14.021223 5.507427 30 C 5.318549 4.702991 6.698450 13.840605 5.409862 31 C 4.423035 4.283384 5.365816 12.594681 4.801965 32 H 2.100422 2.148954 6.894074 10.987798 1.081461 33 H 3.241646 2.153940 6.143620 12.582988 3.145874 34 H 3.457766 5.378898 2.000667 8.222907 4.696381 35 H 5.080278 5.893565 3.324582 10.951769 6.021822 36 H 7.355825 9.004849 3.354755 7.717033 8.605877 37 H 7.713385 9.651631 4.089350 5.638144 8.974051 38 H 8.942930 11.050318 5.844034 3.495024 10.149067 39 H 7.089299 9.363191 4.875243 3.497224 8.221794 40 H 5.459011 7.663216 2.496104 5.651276 6.721268 41 H 3.854014 4.732943 4.983017 10.861463 4.377254 42 H 6.448546 5.622491 8.307769 15.036208 6.265154 43 H 6.099136 5.219888 7.451018 14.729652 6.106382 44 H 3.298062 3.922234 3.824198 10.735838 4.121116 45 H 2.630112 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052874 2.956512 9.606063 6.692947 47 H 6.660809 7.842206 3.453380 10.519917 7.715254 48 H 5.891713 6.772228 4.156460 11.299704 6.749574 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098273 4.665254 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825840 8.916103 8.950532 8.913862 9.235413 20 C 7.605844 5.292485 5.289366 4.924616 5.460781 21 C 8.636746 6.387332 6.564551 6.147528 6.741832 22 C 9.598142 7.465664 7.632215 7.344281 7.854457 23 C 9.655084 7.626735 7.652582 7.541517 7.913178 24 C 8.746775 6.739027 6.594034 6.587619 6.859214 25 C 7.684856 5.525038 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013637 27 C 3.895511 3.607927 2.533544 3.604943 3.644314 28 C 4.458019 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955896 4.385549 3.843104 4.429616 4.712992 31 C 3.282030 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727947 5.891462 34 H 4.678833 2.639628 1.925447 2.493357 3.038001 35 H 4.661557 2.758407 2.164188 1.094523 2.151575 36 H 7.967164 5.605679 5.842035 4.944152 5.711156 37 H 8.836503 6.577310 6.873658 6.320315 7.015025 38 H 10.449340 8.352244 8.607467 8.279324 8.827952 39 H 9.029978 7.175158 6.921701 7.060613 7.207597 40 H 7.098950 4.990210 4.577618 4.591207 4.798220 41 H 4.383746 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138609 5.431250 6.169268 6.104892 43 H 4.452606 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146546 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630249 7.426637 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061913 8.516961 7.751022 10.185347 8.072677 33 H 5.515833 7.240264 7.079810 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158127 3.854791 35 H 2.115620 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902361 6.993500 42 H 7.629357 10.017665 9.636414 14.026525 10.653503 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085730 4.702786 4.656297 9.625831 5.809359 45 H 2.637745 3.936111 3.486968 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537346 5.060634 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198921 9.144987 7.872255 32 H 9.053356 9.629208 9.314232 8.360984 7.699274 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215725 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370145 9.180075 8.803827 7.506894 6.502188 42 H 11.972692 12.989641 12.834079 11.616245 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799326 7.974232 8.296367 7.510673 6.251670 45 H 5.389511 6.443343 6.650229 5.853009 4.671576 46 H 6.403728 7.387322 7.278054 6.132520 4.910841 47 H 6.747084 7.898799 8.071281 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128304 5.026623 5.588499 6.201430 6.276418 33 H 3.343487 4.180201 4.582297 4.319449 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591896 11.206377 10.530414 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672347 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166886 5.139737 5.204239 4.243244 45 H 3.452383 4.429405 5.663516 6.124898 5.460409 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694848 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765118 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334677 5.232328 0.000000 35 H 2.809102 7.021339 4.432189 3.504575 0.000000 36 H 7.770869 9.369028 8.079071 5.293837 5.189718 37 H 9.150061 9.530256 9.187140 5.767116 6.830590 38 H 11.056210 10.482720 10.976212 7.137422 8.952039 39 H 9.440854 8.336097 9.793501 5.012671 8.070629 40 H 7.102159 7.107973 7.730249 2.716208 5.607879 41 H 3.368908 4.894423 4.872137 3.168251 4.475992 42 H 3.388129 6.875013 5.084802 6.928549 6.007214 43 H 2.136695 6.994647 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554026 2.463543 45 H 4.145789 4.704925 3.727214 2.415852 3.244854 46 H 4.338610 7.416750 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704180 3.870359 2.512361 48 H 3.169651 7.585874 5.750033 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237812 7.437197 5.490284 42 H 11.039704 12.288911 13.997005 11.662161 9.535602 43 H 9.619784 11.152339 13.138350 11.558963 9.227515 44 H 5.561336 6.821816 8.794896 8.040392 5.806828 45 H 4.831758 5.590703 7.306860 6.367444 4.283766 46 H 5.850436 6.833834 8.405837 6.368474 4.053221 47 H 5.452655 6.920070 8.816283 7.554337 5.194632 48 H 6.739176 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629419 6.213091 4.703855 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074266 4.791022 4.919619 48 H 3.438911 5.178074 4.689215 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418583 0.0696897 0.0645944 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 3124.7382884783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000014 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3172 1776. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 0.000000270 0.000001725 2 9 -0.000001052 0.000000553 0.000001369 3 9 -0.000002994 0.000000310 -0.000001023 4 8 -0.000000567 0.000000025 -0.000000529 5 7 0.000000297 0.000000082 -0.000000368 6 7 0.000000346 -0.000000233 -0.000000551 7 7 -0.000000852 0.000000002 -0.000000608 8 7 0.000000494 -0.000000048 0.000000390 9 7 0.000003159 -0.000001060 -0.000002191 10 6 -0.000000018 -0.000000526 -0.000001238 11 6 -0.000000238 0.000000363 -0.000000132 12 6 -0.000000060 0.000000050 0.000000328 13 6 -0.000000593 -0.000000015 0.000000240 14 6 -0.000000630 0.000000278 0.000000866 15 6 -0.000001233 0.000000329 0.000000718 16 6 0.000000026 0.000000184 0.000000866 17 6 0.000001374 0.000000008 0.000001243 18 6 0.000001143 -0.000000116 0.000000565 19 6 0.000002821 -0.000000597 -0.000001719 20 6 0.000001583 -0.000000252 -0.000000060 21 6 0.000002298 -0.000000374 0.000000073 22 6 0.000002701 -0.000000545 -0.000000422 23 6 0.000002414 -0.000000721 -0.000001198 24 6 0.000001673 -0.000000553 -0.000001333 25 6 0.000001288 -0.000000347 -0.000000757 26 6 -0.000001357 0.000000299 0.000000175 27 6 -0.000001785 0.000000237 -0.000000464 28 6 -0.000002389 0.000000275 -0.000000437 29 6 -0.000002749 0.000000513 0.000000162 30 6 -0.000002227 0.000000546 0.000000730 31 6 -0.000001602 0.000000403 0.000000816 32 1 0.000000134 -0.000000341 -0.000001716 33 1 -0.000000346 0.000000026 0.000000585 34 1 -0.000000159 -0.000000046 -0.000000419 35 1 -0.000000658 0.000000353 0.000001382 36 1 0.000001804 -0.000000012 0.000001560 37 1 0.000002561 -0.000000324 0.000000647 38 1 0.000003276 -0.000000618 -0.000000319 39 1 0.000001418 -0.000000600 -0.000001886 40 1 0.000000707 -0.000000310 -0.000000889 41 1 -0.000001696 0.000000119 -0.000000918 42 1 -0.000003218 0.000000567 0.000000111 43 1 -0.000002352 0.000000633 0.000001257 44 1 0.000000130 0.000000132 0.000000947 45 1 0.000000601 -0.000000049 0.000000248 46 1 -0.000001177 0.000000242 0.000000216 47 1 -0.000001200 0.000000438 0.000001195 48 1 -0.000001781 0.000000450 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000079 Search for a local minimum. Step number 51 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 51 DE= 8.00D-11 DEPred=-2.04D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00377 0.00619 Eigenvalues --- 0.00834 0.00984 0.01141 0.01289 0.01648 Eigenvalues --- 0.01684 0.01820 0.01929 0.02047 0.02050 Eigenvalues --- 0.02104 0.02121 0.02131 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02244 0.02245 0.02259 0.02267 0.02403 Eigenvalues --- 0.02412 0.02576 0.03468 0.04267 0.04612 Eigenvalues --- 0.04890 0.05234 0.05423 0.05466 0.05617 Eigenvalues --- 0.05631 0.05903 0.06244 0.06922 0.07161 Eigenvalues --- 0.07500 0.08091 0.08529 0.09719 0.12569 Eigenvalues --- 0.15097 0.15684 0.15896 0.15935 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16013 Eigenvalues --- 0.16022 0.16094 0.16174 0.16410 0.17152 Eigenvalues --- 0.19368 0.19496 0.20100 0.21792 0.22065 Eigenvalues --- 0.22502 0.22918 0.23426 0.23719 0.23907 Eigenvalues --- 0.24246 0.24684 0.24835 0.24970 0.25015 Eigenvalues --- 0.25059 0.25120 0.25755 0.25950 0.27955 Eigenvalues --- 0.29488 0.29814 0.30932 0.31850 0.31942 Eigenvalues --- 0.33216 0.33709 0.34443 0.34487 0.34545 Eigenvalues --- 0.34625 0.34763 0.34992 0.35257 0.35397 Eigenvalues --- 0.35441 0.35460 0.35493 0.35531 0.35608 Eigenvalues --- 0.35939 0.36009 0.36130 0.36757 0.38677 Eigenvalues --- 0.40399 0.41483 0.41700 0.42328 0.43160 Eigenvalues --- 0.43722 0.44625 0.45285 0.45793 0.46094 Eigenvalues --- 0.46374 0.46675 0.47007 0.47169 0.47749 Eigenvalues --- 0.48004 0.48967 0.49737 0.51344 0.52301 Eigenvalues --- 0.52510 0.53095 0.54997 0.55501 0.59941 Eigenvalues --- 0.63471 0.67482 1.22614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.60185274D-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= 1.73613558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95488 0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.101403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797659 10.945885 2.997556 3 9 0 2.390511 9.338948 -0.058564 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306892 7 7 0 2.207902 12.979272 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998388 12.101623 4.772815 11 6 0 1.013042 12.426457 4.230400 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236119 6.214712 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202337 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065625 12.236358 4.884215 33 1 0 0.075974 12.806623 3.845995 34 1 0 1.023096 7.875884 5.318510 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176797 6.588310 10.491740 38 1 0 0.400915 5.480834 12.013246 39 1 0 3.152171 4.908296 8.751788 40 1 0 1.554214 6.010500 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176033 45 1 0 0.183143 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503047 5.531112 3.007831 0.000000 6 N 6.200233 4.775002 5.633567 3.101032 1.358744 7 N 7.520322 4.625433 5.529846 4.783398 2.198820 8 N 2.566810 5.243833 7.462096 2.828110 4.556221 9 N 9.351185 12.653675 13.340408 9.098178 10.523907 10 C 7.374618 5.243028 5.598580 4.204443 2.082508 11 C 6.329506 3.407644 5.461258 4.115585 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421421 8.058355 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287608 21 C 4.688515 8.675327 10.947517 6.178699 7.348626 22 C 6.063534 9.903021 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849174 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403389 25 C 4.991145 7.933571 9.077084 4.512053 6.335787 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373688 32 H 8.292082 6.293083 5.969258 4.879228 3.124103 33 H 6.254562 2.773571 5.712043 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432795 35 H 2.829528 2.319078 6.167309 3.359339 4.030410 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828567 8.100749 9.168970 39 H 7.133149 9.698684 9.891061 5.820614 7.707247 40 H 4.943004 7.309106 8.047175 3.613130 5.763529 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059161 44 H 3.720694 2.354486 6.370846 3.362178 2.057270 45 H 3.610649 3.924195 6.696827 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658548 3.647261 4.817540 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862674 6.724747 0.000000 9 N 9.888066 12.125694 7.632668 0.000000 10 C 1.326734 1.359330 6.169934 10.962477 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042165 4.215343 14 C 4.648534 5.826723 2.474496 10.051658 5.714826 15 C 5.694152 6.874409 3.148752 10.341538 6.713649 16 C 4.973418 6.488397 1.307174 8.894328 6.195692 17 C 6.467101 8.141610 2.311201 7.761574 7.735628 18 C 5.752791 7.664208 1.378963 6.862529 7.069686 19 C 8.949721 11.195171 6.480854 1.169218 10.077667 20 C 6.247285 8.349401 2.458050 5.398906 7.556282 21 C 7.297630 9.366283 3.740245 4.834654 8.572764 22 C 8.050384 10.200555 4.881435 3.514128 9.282640 23 C 7.891305 10.129581 5.089138 2.593052 9.087988 24 C 6.930009 9.197684 4.239409 3.515103 8.134502 25 C 6.046868 8.269218 2.855915 4.836668 7.321701 26 C 3.633919 4.128079 4.444445 11.403099 4.241418 27 C 3.944130 4.393817 5.222555 11.632766 4.354654 28 C 4.908627 4.784603 6.570936 12.964358 4.998284 29 C 5.539870 4.950349 7.233167 14.021233 5.507344 30 C 5.318475 4.702920 6.698450 13.840611 5.409768 31 C 4.422971 4.283321 5.365816 12.594685 4.801887 32 H 2.100421 2.148954 6.894136 10.987967 1.081461 33 H 3.241646 2.153940 6.143607 12.583007 3.145874 34 H 3.457804 5.378944 2.000671 8.222913 4.696428 35 H 5.080270 5.893531 3.324582 10.951770 6.021800 36 H 7.355877 9.004847 3.354755 7.717032 8.605917 37 H 7.713461 9.651662 4.089350 5.638144 8.974124 38 H 8.943020 11.050375 5.844034 3.495024 10.149166 39 H 7.089390 9.363288 4.875244 3.497223 8.221911 40 H 5.459089 7.663289 2.496105 5.651276 6.721359 41 H 3.853991 4.732989 4.983020 10.861477 4.377254 42 H 6.448470 5.622447 8.307769 15.036218 6.265065 43 H 6.099057 5.219794 7.451017 14.729655 6.106276 44 H 3.298065 3.922227 3.824169 10.735814 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834453 46 H 5.626021 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665245 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825885 8.916103 8.950535 8.913862 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387328 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746821 6.739028 6.594037 6.587619 6.859209 25 C 7.684893 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013639 27 C 3.895549 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693502 4.727929 5.891460 34 H 4.678867 2.639629 1.925447 2.493356 3.037996 35 H 4.661526 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577304 6.873657 6.320315 7.015024 38 H 10.449358 8.352240 8.607468 8.279323 8.827949 39 H 9.030036 7.175161 6.921706 7.060613 7.207592 40 H 7.098995 4.990213 4.577623 4.591207 4.798214 41 H 4.383803 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452557 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122746 8.518881 7.933443 11.979828 8.807809 29 C 6.565249 8.951556 8.558271 12.997384 9.579113 30 C 5.852581 8.154451 7.944978 12.768299 9.093751 31 C 4.508961 6.789746 6.584481 11.503693 7.752556 32 H 7.061943 8.517020 7.751099 10.185505 8.072783 33 H 5.515800 7.240208 7.079781 11.542854 8.082532 34 H 2.491922 4.253093 3.245575 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178459 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332196 9.902373 6.993507 42 H 7.629353 10.017659 9.636413 14.026534 10.653505 43 H 6.493646 8.696810 8.632098 13.639712 9.852284 44 H 3.085698 4.702741 4.656259 9.625804 5.809326 45 H 2.637761 3.936124 3.486974 7.938652 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123139 9.075179 7.947811 6.724444 27 C 8.782014 9.704687 9.461766 8.220618 7.116991 28 C 10.163064 11.090747 10.831131 9.572631 8.489514 29 C 10.892956 11.918254 11.787626 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141884 31 C 8.975969 10.114883 10.198923 9.144991 7.872258 32 H 9.053472 9.629342 9.314379 8.361126 7.699396 33 H 9.091652 10.148101 10.313986 9.439615 8.297582 34 H 5.215730 6.099661 5.915440 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180085 8.803838 7.506907 6.502198 42 H 11.972693 12.989645 12.834086 11.616254 10.474429 43 H 11.046456 12.216908 12.332400 11.280339 10.005757 44 H 6.799289 7.974198 8.296339 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910835 47 H 6.747082 7.898795 8.071275 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128250 5.026571 5.588416 6.201320 6.276305 33 H 3.343522 4.180273 4.582377 4.319508 3.499403 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739034 12.125670 12.921166 12.414008 39 H 8.165607 8.256193 9.561251 10.672359 10.610106 40 H 5.882668 6.156913 7.513090 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367297 3.678295 4.788377 5.529358 5.330212 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673332 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765030 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334728 5.232354 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369091 8.079006 5.293841 5.189719 37 H 9.150057 9.530360 9.187098 5.767121 6.830590 38 H 11.056208 10.482857 10.976191 7.137427 8.952040 39 H 9.440859 8.336246 9.793536 5.012677 8.070630 40 H 7.102164 7.108086 7.730273 2.716214 5.607880 41 H 3.368908 4.894406 4.872218 3.168252 4.475984 42 H 3.388129 6.874891 5.084864 6.928549 6.007205 43 H 2.136695 6.994521 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558606 3.554015 2.463536 45 H 4.145791 4.704937 3.727203 2.415841 3.244878 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585844 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437212 5.490295 42 H 11.039698 12.288909 13.997008 11.662174 9.535610 43 H 9.619775 11.152332 13.138346 11.558970 9.227520 44 H 5.561290 6.821775 8.794860 8.040374 5.806808 45 H 4.831770 5.590708 7.306858 6.367433 4.283759 46 H 5.850438 6.833831 8.405834 6.368467 4.053214 47 H 5.452659 6.920069 8.816280 7.554329 5.194624 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213120 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490515 6.182868 4.678259 4.364260 47 H 4.832815 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7386602070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000014 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3020 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2380 1702. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 0.000000152 0.000001698 2 9 -0.000001200 0.000000371 0.000001401 3 9 -0.000002915 0.000000283 -0.000001089 4 8 -0.000000581 0.000000034 -0.000000475 5 7 -0.000000204 -0.000000338 0.000000122 6 7 -0.000000184 -0.000000131 -0.000001195 7 7 0.000000314 -0.000000219 -0.000000578 8 7 0.000000366 0.000000022 0.000000283 9 7 0.000003183 -0.000000771 -0.000002191 10 6 0.000000047 0.000000166 -0.000001117 11 6 -0.000000253 -0.000000122 0.000000136 12 6 0.000000228 0.000000097 0.000000289 13 6 -0.000000678 0.000000210 0.000000123 14 6 -0.000000514 0.000000280 0.000000888 15 6 -0.000001262 0.000000380 0.000000800 16 6 0.000000289 0.000000101 0.000000968 17 6 0.000001323 0.000000051 0.000001315 18 6 0.000001138 -0.000000118 0.000000456 19 6 0.000002807 -0.000001179 -0.000001705 20 6 0.000001564 -0.000000295 -0.000000064 21 6 0.000002319 -0.000000400 0.000000106 22 6 0.000002706 -0.000000508 -0.000000488 23 6 0.000002430 -0.000000482 -0.000001161 24 6 0.000001661 -0.000000507 -0.000001306 25 6 0.000001235 -0.000000353 -0.000000788 26 6 -0.000001305 0.000000233 0.000000225 27 6 -0.000001860 0.000000193 -0.000000452 28 6 -0.000002601 0.000000399 -0.000000436 29 6 -0.000002653 0.000000446 0.000000127 30 6 -0.000002218 0.000000514 0.000000833 31 6 -0.000001470 0.000000444 0.000000733 32 1 0.000000011 -0.000000336 -0.000001718 33 1 -0.000000525 0.000000312 0.000000455 34 1 -0.000000144 -0.000000082 -0.000000462 35 1 -0.000000692 0.000000406 0.000001381 36 1 0.000001835 0.000000033 0.000001552 37 1 0.000002556 -0.000000308 0.000000670 38 1 0.000003289 -0.000000613 -0.000000308 39 1 0.000001446 -0.000000605 -0.000001886 40 1 0.000000707 -0.000000282 -0.000000902 41 1 -0.000001684 0.000000114 -0.000000868 42 1 -0.000003218 0.000000570 0.000000136 43 1 -0.000002358 0.000000648 0.000001249 44 1 0.000000048 0.000000167 0.000000873 45 1 0.000000548 -0.000000067 0.000000209 46 1 -0.000001185 0.000000238 0.000000219 47 1 -0.000001220 0.000000418 0.000001196 48 1 -0.000001775 0.000000436 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000083 Search for a local minimum. Step number 52 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 52 DE= -2.27D-11 DEPred=-2.10D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00323 0.00381 0.00623 Eigenvalues --- 0.00836 0.00994 0.01142 0.01287 0.01647 Eigenvalues --- 0.01682 0.01820 0.01931 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02159 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02243 0.02245 0.02259 0.02268 0.02397 Eigenvalues --- 0.02409 0.02569 0.03489 0.04297 0.04611 Eigenvalues --- 0.04881 0.05231 0.05398 0.05473 0.05617 Eigenvalues --- 0.05631 0.05910 0.06349 0.06895 0.07159 Eigenvalues --- 0.07503 0.08113 0.08517 0.09719 0.12583 Eigenvalues --- 0.15092 0.15672 0.15904 0.15935 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16014 Eigenvalues --- 0.16022 0.16094 0.16177 0.16408 0.17147 Eigenvalues --- 0.19324 0.19507 0.20235 0.21813 0.22055 Eigenvalues --- 0.22500 0.22918 0.23411 0.23739 0.23816 Eigenvalues --- 0.24255 0.24679 0.24842 0.24979 0.25020 Eigenvalues --- 0.25058 0.25123 0.25756 0.25998 0.27983 Eigenvalues --- 0.29492 0.29840 0.30913 0.31836 0.31972 Eigenvalues --- 0.33262 0.33720 0.34443 0.34488 0.34545 Eigenvalues --- 0.34624 0.34759 0.34994 0.35257 0.35397 Eigenvalues --- 0.35442 0.35460 0.35493 0.35531 0.35620 Eigenvalues --- 0.35938 0.36002 0.36132 0.36759 0.38631 Eigenvalues --- 0.40375 0.41485 0.41712 0.42329 0.43139 Eigenvalues --- 0.43698 0.44599 0.45283 0.45810 0.46083 Eigenvalues --- 0.46394 0.46675 0.47005 0.47168 0.47758 Eigenvalues --- 0.48003 0.48962 0.49720 0.51369 0.52207 Eigenvalues --- 0.52512 0.53092 0.55037 0.55490 0.60039 Eigenvalues --- 0.63385 0.67614 1.22622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.46358148D-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= 1.62782661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.245417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119638 6.736496 2 9 0 -1.797690 10.945867 2.997536 3 9 0 2.390511 9.338966 -0.058560 4 8 0 1.183780 8.321255 4.467298 5 7 0 1.089595 11.288340 4.951502 6 7 0 2.380298 11.056143 5.306968 7 7 0 2.207976 12.979224 4.100064 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961818 12.095190 10 6 0 2.998416 12.101574 4.772903 11 6 0 1.013100 12.426431 4.230391 12 6 0 0.044728 10.325496 5.218947 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413327 7.884815 5.841461 17 6 0 -2.156261 7.391106 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484111 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649553 5.596034 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243886 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411936 10.598506 0.148761 30 6 0 -0.658599 10.996624 0.942505 31 6 0 -0.756404 10.512121 2.236400 32 1 0 4.065649 12.236293 4.884350 33 1 0 0.076056 12.806607 3.845936 34 1 0 1.023084 7.875895 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712871 7.262593 9.018672 37 1 0 -1.176793 6.588307 10.491736 38 1 0 0.400930 5.480843 12.013240 39 1 0 3.152187 4.908329 8.751779 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573252 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413919 11.680517 0.572673 44 1 0 -0.909046 10.855437 5.175997 45 1 0 0.183091 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391104 3.503097 5.531108 3.007810 0.000000 6 N 6.200208 4.775063 5.633621 3.101018 1.358744 7 N 7.520348 4.625524 5.529823 4.783358 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351186 12.653677 13.340391 9.098171 10.523859 10 C 7.374610 5.243112 5.598623 4.204416 2.082509 11 C 6.329546 3.407718 5.461208 4.115547 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498190 19 C 8.184978 11.528820 12.421407 8.058349 9.506604 20 C 3.980181 7.574529 9.568785 4.824401 6.287580 21 C 4.688516 8.675333 10.947511 6.178694 7.348599 22 C 6.063535 9.903026 11.769932 7.065114 8.291130 23 C 6.766138 10.172795 11.365141 6.849167 8.322366 24 C 6.302846 9.257423 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899123 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373723 32 H 8.292060 6.293172 5.969334 4.879204 3.124103 33 H 6.254636 2.773638 5.711946 4.661709 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432768 35 H 2.829528 2.319072 6.167319 3.359340 4.030422 36 H 2.444223 7.117454 10.618473 6.084379 6.870754 37 H 4.402483 8.691195 11.471727 6.698453 7.610586 38 H 6.755549 10.769556 12.828558 8.100743 9.168938 39 H 7.133149 9.698683 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856574 43 H 7.269895 2.562607 4.511652 5.762013 5.059203 44 H 3.720740 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658544 3.647241 4.817554 3.286353 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862621 6.724719 0.000000 9 N 9.887963 12.125594 7.632667 0.000000 10 C 1.326734 1.359329 6.169884 10.962347 0.000000 11 C 2.214935 1.322987 5.803575 11.829118 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694154 6.874414 3.148755 10.341544 6.713654 16 C 4.973388 6.488397 1.307174 8.894328 6.195672 17 C 6.467051 8.141609 2.311201 7.761575 7.735589 18 C 5.752728 7.664182 1.378963 6.862530 7.069627 19 C 8.949622 11.195082 6.480854 1.169218 10.077546 20 C 6.247205 8.349352 2.458050 5.398906 7.556199 21 C 7.297546 9.366236 3.740245 4.834654 8.572678 22 C 8.050292 10.200493 4.881435 3.514128 9.282539 23 C 7.891209 10.129502 5.089137 2.593052 9.087875 24 C 6.929916 9.197599 4.239409 3.515104 8.134391 25 C 6.046783 8.269147 2.855915 4.836669 7.321604 26 C 3.633965 4.128096 4.444444 11.403093 4.241462 27 C 3.944175 4.393803 5.222553 11.632755 4.354688 28 C 4.908688 4.784604 6.570934 12.964345 4.998342 29 C 5.539944 4.950391 7.233166 14.021223 5.507429 30 C 5.318551 4.702992 6.698450 13.840605 5.409864 31 C 4.423036 4.283385 5.365816 12.594681 4.801966 32 H 2.100422 2.148954 6.894073 10.987794 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457765 5.378897 2.000666 8.222907 4.696380 35 H 5.080278 5.893565 3.324581 10.951769 6.021823 36 H 7.355824 9.004849 3.354755 7.717033 8.605876 37 H 7.713383 9.651629 4.089350 5.638144 8.974048 38 H 8.942927 11.050316 5.844034 3.495024 10.149064 39 H 7.089298 9.363190 4.875243 3.497224 8.221793 40 H 5.459010 7.663215 2.496104 5.651276 6.721267 41 H 3.854014 4.732943 4.983017 10.861463 4.377254 42 H 6.448547 5.622492 8.307769 15.036207 6.265156 43 H 6.099138 5.219890 7.451018 14.729652 6.106384 44 H 3.298062 3.922234 3.824199 10.735838 4.121116 45 H 2.630112 4.224712 2.735016 9.027361 3.834443 46 H 5.626015 7.052874 2.956513 9.606063 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772228 4.156460 11.299704 6.749574 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825839 8.916103 8.950532 8.913862 9.235413 20 C 7.605844 5.292485 5.289366 4.924616 5.460781 21 C 8.636745 6.387332 6.564550 6.147528 6.741832 22 C 9.598141 7.465664 7.632215 7.344281 7.854457 23 C 9.655083 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458019 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955897 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661557 2.758407 2.164188 1.094523 2.151575 36 H 7.967165 5.605680 5.842035 4.944152 5.711156 37 H 8.836502 6.577310 6.873657 6.320315 7.015026 38 H 10.449339 8.352243 8.607467 8.279324 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383745 3.860810 2.731996 3.841458 3.759703 42 H 5.329136 6.138609 5.431250 6.169268 6.104892 43 H 4.452607 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146547 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630249 7.426637 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789752 6.584484 11.503691 7.752557 32 H 7.061912 8.516960 7.751020 10.185343 8.072675 33 H 5.515834 7.240265 7.079811 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158127 3.854791 35 H 2.115620 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026525 10.653502 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085731 4.702787 4.656297 9.625832 5.809360 45 H 2.637745 3.936111 3.486968 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537346 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198921 9.144987 7.872255 32 H 9.053353 9.629205 9.314229 8.360982 7.699272 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989641 12.834078 11.616245 10.474422 43 H 11.046459 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510674 6.251671 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128305 5.026624 5.588501 6.201433 6.276420 33 H 3.343486 4.180200 4.582295 4.319448 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591895 11.206377 10.530413 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166886 5.139737 5.204239 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460409 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694848 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765120 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334676 5.232328 0.000000 35 H 2.809102 7.021339 4.432190 3.504575 0.000000 36 H 7.770870 9.369027 8.079073 5.293837 5.189718 37 H 9.150061 9.530253 9.187140 5.767116 6.830589 38 H 11.056210 10.482717 10.976211 7.137421 8.952039 39 H 9.440854 8.336095 9.793501 5.012671 8.070629 40 H 7.102160 7.107972 7.730250 2.716208 5.607879 41 H 3.368908 4.894424 4.872135 3.168251 4.475992 42 H 3.388129 6.875016 5.084801 6.928549 6.007214 43 H 2.136695 6.994650 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554026 2.463543 45 H 4.145789 4.704924 3.727214 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704180 3.870359 2.512361 48 H 3.169651 7.585875 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237812 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662161 9.535602 43 H 9.619784 11.152339 13.138349 11.558964 9.227515 44 H 5.561337 6.821816 8.794896 8.040393 5.806829 45 H 4.831758 5.590702 7.306859 6.367445 4.283767 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452655 6.920071 8.816284 7.554337 5.194632 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689215 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696897 0.0645944 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 3124.7382782257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2231 206. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000686 0.000000272 0.000001724 2 9 -0.000001052 0.000000559 0.000001368 3 9 -0.000002997 0.000000311 -0.000001021 4 8 -0.000000566 0.000000028 -0.000000532 5 7 0.000000302 0.000000079 -0.000000372 6 7 0.000000351 -0.000000233 -0.000000541 7 7 -0.000000873 0.000000002 -0.000000606 8 7 0.000000494 -0.000000049 0.000000392 9 7 0.000003159 -0.000001062 -0.000002191 10 6 -0.000000017 -0.000000532 -0.000001243 11 6 -0.000000230 0.000000381 -0.000000138 12 6 -0.000000065 0.000000048 0.000000326 13 6 -0.000000594 -0.000000023 0.000000242 14 6 -0.000000630 0.000000280 0.000000869 15 6 -0.000001234 0.000000328 0.000000718 16 6 0.000000019 0.000000183 0.000000863 17 6 0.000001376 0.000000007 0.000001242 18 6 0.000001143 -0.000000119 0.000000570 19 6 0.000002824 -0.000000595 -0.000001714 20 6 0.000001583 -0.000000251 -0.000000060 21 6 0.000002298 -0.000000374 0.000000069 22 6 0.000002697 -0.000000543 -0.000000421 23 6 0.000002416 -0.000000723 -0.000001200 24 6 0.000001672 -0.000000552 -0.000001336 25 6 0.000001287 -0.000000344 -0.000000756 26 6 -0.000001357 0.000000300 0.000000176 27 6 -0.000001781 0.000000237 -0.000000467 28 6 -0.000002385 0.000000274 -0.000000438 29 6 -0.000002750 0.000000513 0.000000163 30 6 -0.000002225 0.000000546 0.000000727 31 6 -0.000001603 0.000000404 0.000000816 32 1 0.000000135 -0.000000341 -0.000001717 33 1 -0.000000342 0.000000020 0.000000586 34 1 -0.000000160 -0.000000046 -0.000000418 35 1 -0.000000658 0.000000353 0.000001382 36 1 0.000001804 -0.000000011 0.000001560 37 1 0.000002562 -0.000000325 0.000000648 38 1 0.000003276 -0.000000618 -0.000000318 39 1 0.000001419 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000311 -0.000000888 41 1 -0.000001696 0.000000119 -0.000000917 42 1 -0.000003218 0.000000567 0.000000112 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000130 0.000000131 0.000000948 45 1 0.000000602 -0.000000050 0.000000250 46 1 -0.000001176 0.000000242 0.000000216 47 1 -0.000001199 0.000000438 0.000001195 48 1 -0.000001781 0.000000450 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000082 Search for a local minimum. Step number 53 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 53 DE= 9.09D-12 DEPred=-2.25D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00376 0.00619 Eigenvalues --- 0.00834 0.00986 0.01144 0.01289 0.01648 Eigenvalues --- 0.01685 0.01820 0.01930 0.02047 0.02050 Eigenvalues --- 0.02103 0.02121 0.02131 0.02158 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02243 0.02245 0.02259 0.02265 0.02404 Eigenvalues --- 0.02415 0.02578 0.03468 0.04266 0.04616 Eigenvalues --- 0.04892 0.05234 0.05424 0.05465 0.05617 Eigenvalues --- 0.05631 0.05903 0.06244 0.06925 0.07157 Eigenvalues --- 0.07501 0.08087 0.08532 0.09722 0.12570 Eigenvalues --- 0.15090 0.15683 0.15898 0.15933 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16014 Eigenvalues --- 0.16022 0.16095 0.16174 0.16414 0.17150 Eigenvalues --- 0.19374 0.19502 0.20078 0.21792 0.22064 Eigenvalues --- 0.22503 0.22919 0.23424 0.23724 0.23910 Eigenvalues --- 0.24249 0.24682 0.24841 0.24975 0.25018 Eigenvalues --- 0.25061 0.25130 0.25757 0.25953 0.27996 Eigenvalues --- 0.29484 0.29815 0.30943 0.31863 0.31953 Eigenvalues --- 0.33217 0.33707 0.34444 0.34490 0.34546 Eigenvalues --- 0.34622 0.34764 0.34998 0.35258 0.35397 Eigenvalues --- 0.35440 0.35460 0.35493 0.35532 0.35612 Eigenvalues --- 0.35940 0.36014 0.36129 0.36762 0.38674 Eigenvalues --- 0.40399 0.41485 0.41707 0.42330 0.43159 Eigenvalues --- 0.43723 0.44637 0.45288 0.45794 0.46101 Eigenvalues --- 0.46345 0.46675 0.47009 0.47170 0.47756 Eigenvalues --- 0.48004 0.48951 0.49741 0.51354 0.52339 Eigenvalues --- 0.52511 0.53115 0.55016 0.55496 0.59939 Eigenvalues --- 0.63486 0.67559 1.22619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.19404395D-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= 1.73504562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003547 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95488 0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.267597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945885 2.997556 3 9 0 2.390511 9.338948 -0.058564 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306891 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961777 12.095198 10 6 0 2.998388 12.101624 4.772813 11 6 0 1.013041 12.426457 4.230400 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258599 8.306153 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484082 11.367620 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596023 10.963734 23 6 0 1.879972 5.119876 10.482096 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065624 12.236359 4.884213 33 1 0 0.075973 12.806623 3.845997 34 1 0 1.023096 7.875884 5.318510 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480835 12.013247 39 1 0 3.152170 4.908295 8.751788 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503047 5.531112 3.007832 0.000000 6 N 6.200233 4.775000 5.633566 3.101032 1.358744 7 N 7.520322 4.625431 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828110 4.556221 9 N 9.351185 12.653675 13.340408 9.098178 10.523907 10 C 7.374618 5.243026 5.598580 4.204444 2.082508 11 C 6.329505 3.407643 5.461259 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421422 8.058355 9.506648 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947517 6.178699 7.348626 22 C 6.063534 9.903020 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849174 8.322407 24 C 6.302846 9.257422 10.044367 5.657718 7.403390 25 C 4.991145 7.933571 9.077084 4.512053 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373688 32 H 8.292082 6.293082 5.969257 4.879228 3.124103 33 H 6.254561 2.773570 5.712045 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828567 8.100748 9.168970 39 H 7.133149 9.698684 9.891061 5.820615 7.707249 40 H 4.943004 7.309106 8.047176 3.613130 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724747 0.000000 9 N 9.888068 12.125695 7.632668 0.000000 10 C 1.326734 1.359330 6.169935 10.962479 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042165 4.215343 14 C 4.648534 5.826723 2.474496 10.051658 5.714826 15 C 5.694152 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894328 6.195693 17 C 6.467102 8.141610 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949722 11.195173 6.480854 1.169218 10.077669 20 C 6.247286 8.349402 2.458050 5.398906 7.556283 21 C 7.297631 9.366283 3.740245 4.834654 8.572765 22 C 8.050385 10.200556 4.881435 3.514128 9.282641 23 C 7.891306 10.129583 5.089138 2.593052 9.087990 24 C 6.930010 9.197685 4.239409 3.515103 8.134504 25 C 6.046870 8.269219 2.855915 4.836668 7.321703 26 C 3.633918 4.128079 4.444445 11.403099 4.241417 27 C 3.944129 4.393817 5.222555 11.632766 4.354654 28 C 4.908626 4.784603 6.570936 12.964358 4.998283 29 C 5.539869 4.950349 7.233167 14.021233 5.507343 30 C 5.318473 4.702919 6.698449 13.840611 5.409767 31 C 4.422970 4.283320 5.365816 12.594684 4.801886 32 H 2.100421 2.148954 6.894137 10.987969 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000672 8.222913 4.696429 35 H 5.080270 5.893531 3.324582 10.951770 6.021800 36 H 7.355878 9.004848 3.354755 7.717032 8.605918 37 H 7.713461 9.651661 4.089350 5.638144 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089392 9.363290 4.875244 3.497223 8.221913 40 H 5.459091 7.663291 2.496105 5.651276 6.721361 41 H 3.853991 4.732990 4.983020 10.861477 4.377254 42 H 6.448468 5.622447 8.307769 15.036218 6.265063 43 H 6.099056 5.219793 7.451017 14.729655 6.106274 44 H 3.298065 3.922226 3.824169 10.735813 4.121114 45 H 2.630126 4.224714 2.735023 9.027352 3.834453 46 H 5.626021 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665245 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825885 8.916103 8.950535 8.913862 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147527 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594038 6.587619 6.859209 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753711 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827950 39 H 9.030038 7.175162 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383804 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452557 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122745 8.518881 7.933443 11.979828 8.807809 29 C 6.565249 8.951556 8.558270 12.997384 9.579113 30 C 5.852581 8.154451 7.944978 12.768299 9.093751 31 C 4.508961 6.789746 6.584481 11.503693 7.752556 32 H 7.061943 8.517021 7.751100 10.185507 8.072785 33 H 5.515800 7.240207 7.079781 11.542854 8.082531 34 H 2.491922 4.253093 3.245575 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178459 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332196 9.902373 6.993507 42 H 7.629353 10.017659 9.636413 14.026534 10.653505 43 H 6.493646 8.696810 8.632098 13.639712 9.852284 44 H 3.085698 4.702740 4.656259 9.625804 5.809325 45 H 2.637761 3.936124 3.486974 7.938652 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123139 9.075179 7.947811 6.724444 27 C 8.782014 9.704687 9.461766 8.220618 7.116991 28 C 10.163063 11.090747 10.831131 9.572631 8.489515 29 C 10.892956 11.918253 11.787626 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141884 31 C 8.975969 10.114883 10.198923 9.144991 7.872258 32 H 9.053473 9.629344 9.314381 8.361128 7.699398 33 H 9.091651 10.148100 10.313986 9.439616 8.297582 34 H 5.215730 6.099661 5.915440 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180085 8.803839 7.506907 6.502198 42 H 11.972692 12.989644 12.834086 11.616254 10.474429 43 H 11.046456 12.216908 12.332400 11.280339 10.005757 44 H 6.799289 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671570 46 H 6.403724 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898795 8.071275 7.124258 5.824652 48 H 7.806996 8.905294 8.910973 7.801736 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128249 5.026570 5.588414 6.201318 6.276303 33 H 3.343523 4.180275 4.582378 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739034 12.125670 12.921165 12.414008 39 H 8.165607 8.256193 9.561251 10.672359 10.610106 40 H 5.882669 6.156913 7.513090 8.506376 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367297 3.678295 4.788377 5.529358 5.330212 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673332 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765028 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232354 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369092 8.079005 5.293841 5.189719 37 H 9.150056 9.530361 9.187097 5.767121 6.830590 38 H 11.056208 10.482858 10.976190 7.137427 8.952040 39 H 9.440860 8.336249 9.793537 5.012677 8.070630 40 H 7.102164 7.108089 7.730274 2.716215 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874889 5.084865 6.928549 6.007205 43 H 2.136695 6.994519 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727203 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585844 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437212 5.490295 42 H 11.039698 12.288908 13.997008 11.662174 9.535610 43 H 9.619774 11.152332 13.138346 11.558970 9.227520 44 H 5.561289 6.821773 8.794859 8.040374 5.806809 45 H 4.831771 5.590708 7.306858 6.367433 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452659 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213120 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418596 0.0696894 0.0645943 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 3124.7386712977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000014 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1105 591. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000646 0.000000149 0.000001696 2 9 -0.000001204 0.000000368 0.000001400 3 9 -0.000002913 0.000000282 -0.000001091 4 8 -0.000000583 0.000000036 -0.000000475 5 7 -0.000000202 -0.000000347 0.000000128 6 7 -0.000000199 -0.000000130 -0.000001199 7 7 0.000000329 -0.000000225 -0.000000575 8 7 0.000000363 0.000000022 0.000000282 9 7 0.000003184 -0.000000765 -0.000002190 10 6 0.000000048 0.000000175 -0.000001118 11 6 -0.000000256 -0.000000122 0.000000141 12 6 0.000000235 0.000000100 0.000000287 13 6 -0.000000680 0.000000209 0.000000118 14 6 -0.000000510 0.000000280 0.000000890 15 6 -0.000001263 0.000000381 0.000000802 16 6 0.000000296 0.000000101 0.000000973 17 6 0.000001324 0.000000053 0.000001317 18 6 0.000001138 -0.000000119 0.000000452 19 6 0.000002801 -0.000001190 -0.000001710 20 6 0.000001563 -0.000000295 -0.000000065 21 6 0.000002319 -0.000000402 0.000000108 22 6 0.000002710 -0.000000508 -0.000000491 23 6 0.000002433 -0.000000478 -0.000001160 24 6 0.000001660 -0.000000507 -0.000001301 25 6 0.000001236 -0.000000353 -0.000000788 26 6 -0.000001303 0.000000232 0.000000224 27 6 -0.000001861 0.000000191 -0.000000454 28 6 -0.000002604 0.000000400 -0.000000434 29 6 -0.000002652 0.000000445 0.000000125 30 6 -0.000002219 0.000000515 0.000000836 31 6 -0.000001466 0.000000445 0.000000731 32 1 0.000000011 -0.000000336 -0.000001718 33 1 -0.000000528 0.000000316 0.000000451 34 1 -0.000000145 -0.000000083 -0.000000462 35 1 -0.000000692 0.000000407 0.000001382 36 1 0.000001834 0.000000035 0.000001552 37 1 0.000002555 -0.000000308 0.000000670 38 1 0.000003289 -0.000000613 -0.000000309 39 1 0.000001446 -0.000000604 -0.000001887 40 1 0.000000707 -0.000000282 -0.000000902 41 1 -0.000001684 0.000000115 -0.000000866 42 1 -0.000003218 0.000000570 0.000000136 43 1 -0.000002358 0.000000648 0.000001249 44 1 0.000000047 0.000000167 0.000000874 45 1 0.000000547 -0.000000067 0.000000209 46 1 -0.000001184 0.000000238 0.000000219 47 1 -0.000001220 0.000000418 0.000001196 48 1 -0.000001775 0.000000436 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000085 Search for a local minimum. Step number 54 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 54 DE= -1.73D-11 DEPred=-2.27D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00227 0.00323 0.00381 0.00623 Eigenvalues --- 0.00836 0.00995 0.01145 0.01287 0.01647 Eigenvalues --- 0.01683 0.01820 0.01932 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02158 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02243 0.02245 0.02259 0.02267 0.02399 Eigenvalues --- 0.02411 0.02570 0.03489 0.04297 0.04616 Eigenvalues --- 0.04883 0.05231 0.05398 0.05474 0.05617 Eigenvalues --- 0.05631 0.05910 0.06351 0.06897 0.07154 Eigenvalues --- 0.07504 0.08110 0.08520 0.09722 0.12584 Eigenvalues --- 0.15084 0.15671 0.15906 0.15933 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16014 Eigenvalues --- 0.16022 0.16096 0.16177 0.16412 0.17145 Eigenvalues --- 0.19331 0.19512 0.20215 0.21814 0.22055 Eigenvalues --- 0.22501 0.22919 0.23408 0.23742 0.23821 Eigenvalues --- 0.24256 0.24677 0.24846 0.24983 0.25023 Eigenvalues --- 0.25061 0.25135 0.25758 0.26000 0.28021 Eigenvalues --- 0.29488 0.29841 0.30922 0.31845 0.31988 Eigenvalues --- 0.33263 0.33718 0.34444 0.34492 0.34546 Eigenvalues --- 0.34622 0.34760 0.35000 0.35258 0.35397 Eigenvalues --- 0.35441 0.35460 0.35493 0.35532 0.35625 Eigenvalues --- 0.35938 0.36006 0.36132 0.36764 0.38627 Eigenvalues --- 0.40375 0.41487 0.41719 0.42331 0.43139 Eigenvalues --- 0.43696 0.44610 0.45285 0.45811 0.46092 Eigenvalues --- 0.46364 0.46675 0.47007 0.47168 0.47764 Eigenvalues --- 0.48004 0.48948 0.49722 0.51382 0.52243 Eigenvalues --- 0.52513 0.53109 0.55056 0.55486 0.60040 Eigenvalues --- 0.63396 0.67693 1.22627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.99339647D-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= 1.62461408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00001 -0.00001 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.386382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119638 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288340 4.951502 6 7 0 2.380297 11.056143 5.306969 7 7 0 2.207977 12.979223 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961818 12.095190 10 6 0 2.998416 12.101574 4.772904 11 6 0 1.013100 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649553 5.596034 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996624 0.942504 31 6 0 -0.756404 10.512120 2.236400 32 1 0 4.065649 12.236293 4.884352 33 1 0 0.076058 12.806607 3.845936 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262592 9.018672 37 1 0 -1.176793 6.588308 10.491736 38 1 0 0.400930 5.480844 12.013240 39 1 0 3.152187 4.908329 8.751779 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183090 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391104 3.503098 5.531108 3.007809 0.000000 6 N 6.200208 4.775063 5.633622 3.101018 1.358744 7 N 7.520348 4.625525 5.529823 4.783358 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351186 12.653677 13.340391 9.098171 10.523858 10 C 7.374610 5.243113 5.598624 4.204416 2.082509 11 C 6.329547 3.407719 5.461207 4.115547 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498190 19 C 8.184978 11.528820 12.421407 8.058348 9.506603 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348599 22 C 6.063535 9.903026 11.769932 7.065113 8.291130 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257423 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292060 6.293174 5.969335 4.879204 3.124103 33 H 6.254637 2.773638 5.711944 4.661709 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828558 8.100743 9.168937 39 H 7.133149 9.698684 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658544 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887962 12.125593 7.632667 0.000000 10 C 1.326734 1.359329 6.169884 10.962345 0.000000 11 C 2.214935 1.322987 5.803575 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713654 16 C 4.973388 6.488397 1.307174 8.894328 6.195672 17 C 6.467050 8.141609 2.311201 7.761575 7.735588 18 C 5.752727 7.664182 1.378963 6.862530 7.069627 19 C 8.949621 11.195080 6.480854 1.169218 10.077544 20 C 6.247204 8.349352 2.458050 5.398906 7.556198 21 C 7.297545 9.366235 3.740245 4.834654 8.572676 22 C 8.050290 10.200492 4.881435 3.514128 9.282537 23 C 7.891208 10.129501 5.089137 2.593052 9.087874 24 C 6.929915 9.197598 4.239409 3.515104 8.134389 25 C 6.046782 8.269147 2.855915 4.836669 7.321603 26 C 3.633966 4.128097 4.444444 11.403093 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354688 28 C 4.908689 4.784604 6.570934 12.964345 4.998342 29 C 5.539945 4.950391 7.233166 14.021223 5.507431 30 C 5.318552 4.702993 6.698450 13.840605 5.409865 31 C 4.423037 4.283386 5.365816 12.594681 4.801967 32 H 2.100422 2.148954 6.894072 10.987792 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457764 5.378897 2.000666 8.222907 4.696379 35 H 5.080278 5.893566 3.324581 10.951769 6.021823 36 H 7.355823 9.004850 3.354755 7.717033 8.605875 37 H 7.713381 9.651628 4.089350 5.638144 8.974046 38 H 8.942925 11.050315 5.844034 3.495024 10.149062 39 H 7.089297 9.363189 4.875243 3.497224 8.221792 40 H 5.459010 7.663215 2.496104 5.651276 6.721266 41 H 3.854015 4.732942 4.983017 10.861463 4.377254 42 H 6.448549 5.622493 8.307769 15.036207 6.265158 43 H 6.099139 5.219891 7.451018 14.729651 6.106385 44 H 3.298062 3.922234 3.824199 10.735838 4.121116 45 H 2.630112 4.224712 2.735016 9.027361 3.834443 46 H 5.626015 7.052874 2.956513 9.606063 6.692947 47 H 6.660809 7.842207 3.453381 10.519918 7.715254 48 H 5.891714 6.772228 4.156460 11.299704 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825838 8.916103 8.950532 8.913862 9.235413 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465664 7.632215 7.344281 7.854457 23 C 9.655083 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955897 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279324 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383744 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452608 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146547 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630249 7.426637 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579110 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789752 6.584484 11.503691 7.752557 32 H 7.061912 8.516960 7.751019 10.185341 8.072673 33 H 5.515834 7.240266 7.079811 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158127 3.854791 35 H 2.115620 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026525 10.653502 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085732 4.702787 4.656298 9.625832 5.809360 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537346 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053352 9.629203 9.314227 8.360980 7.699271 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510674 6.251671 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128306 5.026625 5.588502 6.201435 6.276422 33 H 3.343485 4.180199 4.582294 4.319447 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460409 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694848 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765121 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432190 3.504575 0.000000 36 H 7.770870 9.369026 8.079074 5.293837 5.189718 37 H 9.150061 9.530251 9.187140 5.767116 6.830589 38 H 11.056210 10.482714 10.976211 7.137421 8.952039 39 H 9.440854 8.336093 9.793501 5.012671 8.070629 40 H 7.102160 7.107971 7.730250 2.716208 5.607879 41 H 3.368908 4.894424 4.872134 3.168251 4.475992 42 H 3.388129 6.875018 5.084800 6.928549 6.007214 43 H 2.136695 6.994651 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554027 2.463543 45 H 4.145789 4.704924 3.727214 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585875 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237812 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561338 6.821816 8.794896 8.040393 5.806829 45 H 4.831758 5.590702 7.306859 6.367445 4.283767 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452655 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696897 0.0645944 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 3124.7382705479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2406 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2406 617. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000689 0.000000274 0.000001723 2 9 -0.000001052 0.000000562 0.000001368 3 9 -0.000003000 0.000000312 -0.000001020 4 8 -0.000000565 0.000000029 -0.000000534 5 7 0.000000303 0.000000074 -0.000000373 6 7 0.000000353 -0.000000232 -0.000000536 7 7 -0.000000885 0.000000002 -0.000000605 8 7 0.000000493 -0.000000048 0.000000394 9 7 0.000003159 -0.000001063 -0.000002192 10 6 -0.000000016 -0.000000535 -0.000001247 11 6 -0.000000223 0.000000391 -0.000000141 12 6 -0.000000068 0.000000047 0.000000325 13 6 -0.000000595 -0.000000028 0.000000242 14 6 -0.000000630 0.000000281 0.000000870 15 6 -0.000001234 0.000000328 0.000000718 16 6 0.000000015 0.000000182 0.000000860 17 6 0.000001377 0.000000006 0.000001242 18 6 0.000001143 -0.000000121 0.000000573 19 6 0.000002826 -0.000000595 -0.000001710 20 6 0.000001583 -0.000000251 -0.000000060 21 6 0.000002298 -0.000000374 0.000000067 22 6 0.000002694 -0.000000542 -0.000000421 23 6 0.000002417 -0.000000724 -0.000001201 24 6 0.000001671 -0.000000552 -0.000001338 25 6 0.000001286 -0.000000342 -0.000000755 26 6 -0.000001356 0.000000301 0.000000177 27 6 -0.000001778 0.000000237 -0.000000469 28 6 -0.000002383 0.000000273 -0.000000439 29 6 -0.000002750 0.000000513 0.000000164 30 6 -0.000002224 0.000000547 0.000000725 31 6 -0.000001604 0.000000404 0.000000817 32 1 0.000000136 -0.000000341 -0.000001718 33 1 -0.000000341 0.000000015 0.000000587 34 1 -0.000000160 -0.000000045 -0.000000417 35 1 -0.000000658 0.000000352 0.000001382 36 1 0.000001804 -0.000000011 0.000001560 37 1 0.000002562 -0.000000326 0.000000648 38 1 0.000003277 -0.000000618 -0.000000317 39 1 0.000001419 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000311 -0.000000887 41 1 -0.000001697 0.000000119 -0.000000916 42 1 -0.000003218 0.000000567 0.000000112 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000130 0.000000131 0.000000949 45 1 0.000000603 -0.000000050 0.000000251 46 1 -0.000001176 0.000000242 0.000000216 47 1 -0.000001199 0.000000438 0.000001195 48 1 -0.000001781 0.000000450 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000084 Search for a local minimum. Step number 55 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 55 DE= 1.91D-11 DEPred=-2.39D-11 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00220 0.00325 0.00376 0.00619 Eigenvalues --- 0.00834 0.00987 0.01147 0.01289 0.01648 Eigenvalues --- 0.01685 0.01820 0.01931 0.02047 0.02050 Eigenvalues --- 0.02103 0.02121 0.02130 0.02158 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02243 0.02245 0.02258 0.02264 0.02404 Eigenvalues --- 0.02417 0.02579 0.03468 0.04265 0.04620 Eigenvalues --- 0.04894 0.05235 0.05425 0.05465 0.05617 Eigenvalues --- 0.05631 0.05904 0.06244 0.06927 0.07153 Eigenvalues --- 0.07501 0.08084 0.08535 0.09725 0.12571 Eigenvalues --- 0.15085 0.15683 0.15899 0.15932 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16014 Eigenvalues --- 0.16022 0.16097 0.16174 0.16418 0.17148 Eigenvalues --- 0.19379 0.19509 0.20059 0.21791 0.22064 Eigenvalues --- 0.22503 0.22920 0.23422 0.23729 0.23914 Eigenvalues --- 0.24250 0.24679 0.24846 0.24979 0.25021 Eigenvalues --- 0.25062 0.25145 0.25759 0.25955 0.28033 Eigenvalues --- 0.29479 0.29816 0.30953 0.31874 0.31963 Eigenvalues --- 0.33221 0.33706 0.34444 0.34494 0.34547 Eigenvalues --- 0.34620 0.34765 0.35004 0.35258 0.35397 Eigenvalues --- 0.35439 0.35461 0.35493 0.35532 0.35617 Eigenvalues --- 0.35941 0.36020 0.36129 0.36768 0.38672 Eigenvalues --- 0.40399 0.41487 0.41715 0.42331 0.43158 Eigenvalues --- 0.43723 0.44647 0.45290 0.45794 0.46105 Eigenvalues --- 0.46320 0.46675 0.47012 0.47171 0.47762 Eigenvalues --- 0.48005 0.48938 0.49744 0.51365 0.52376 Eigenvalues --- 0.52517 0.53138 0.55034 0.55491 0.59942 Eigenvalues --- 0.63499 0.67634 1.22623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.57262827D-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= 1.73433469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00001 0.00001 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.377252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945885 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183795 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951487 6 7 0 2.380313 11.056173 5.306890 7 7 0 2.207900 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961777 12.095198 10 6 0 2.998387 12.101624 4.772812 11 6 0 1.013040 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258599 8.306153 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101589 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484082 11.367620 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596023 10.963734 23 6 0 1.879972 5.119876 10.482096 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895390 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148769 30 6 0 -0.658579 10.996632 0.942518 31 6 0 -0.756381 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884211 33 1 0 0.075972 12.806624 3.845997 34 1 0 1.023096 7.875884 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176797 6.588312 10.491741 38 1 0 0.400916 5.480835 12.013247 39 1 0 3.152170 4.908295 8.751788 40 1 0 1.554213 6.010498 7.220109 41 1 0 1.994666 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231970 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.775000 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828110 4.556221 9 N 9.351185 12.653675 13.340408 9.098178 10.523908 10 C 7.374619 5.243026 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421422 8.058355 9.506648 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947517 6.178698 7.348626 22 C 6.063534 9.903020 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849174 8.322407 24 C 6.302846 9.257422 10.044367 5.657718 7.403391 25 C 4.991145 7.933571 9.077084 4.512053 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293081 5.969256 4.879229 3.124103 33 H 6.254561 2.773570 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691186 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828567 8.100748 9.168970 39 H 7.133149 9.698684 9.891061 5.820615 7.707249 40 H 4.943004 7.309106 8.047176 3.613130 5.763531 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370847 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888069 12.125696 7.632668 0.000000 10 C 1.326734 1.359330 6.169935 10.962480 0.000000 11 C 2.214936 1.322986 5.803584 11.829172 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204415 4.409231 2.984910 10.042165 4.215343 14 C 4.648534 5.826722 2.474496 10.051658 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894328 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949723 11.195173 6.480854 1.169218 10.077670 20 C 6.247287 8.349402 2.458050 5.398906 7.556284 21 C 7.297632 9.366283 3.740245 4.834654 8.572766 22 C 8.050385 10.200556 4.881435 3.514128 9.282642 23 C 7.891307 10.129583 5.089138 2.593052 9.087991 24 C 6.930011 9.197686 4.239409 3.515103 8.134505 25 C 6.046871 8.269220 2.855915 4.836668 7.321704 26 C 3.633917 4.128079 4.444445 11.403099 4.241416 27 C 3.944128 4.393817 5.222555 11.632766 4.354653 28 C 4.908626 4.784603 6.570936 12.964358 4.998283 29 C 5.539868 4.950348 7.233167 14.021233 5.507342 30 C 5.318473 4.702918 6.698449 13.840611 5.409766 31 C 4.422970 4.283320 5.365816 12.594684 4.801885 32 H 2.100421 2.148954 6.894138 10.987971 1.081461 33 H 3.241646 2.153940 6.143606 12.583008 3.145874 34 H 3.457805 5.378945 2.000672 8.222913 4.696429 35 H 5.080270 5.893530 3.324582 10.951770 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605918 37 H 7.713462 9.651661 4.089350 5.638144 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089393 9.363291 4.875244 3.497223 8.221915 40 H 5.459092 7.663292 2.496105 5.651276 6.721363 41 H 3.853990 4.732990 4.983020 10.861477 4.377254 42 H 6.448468 5.622446 8.307769 15.036218 6.265062 43 H 6.099055 5.219792 7.451017 14.729655 6.106273 44 H 3.298065 3.922226 3.824168 10.735813 4.121114 45 H 2.630126 4.224714 2.735023 9.027352 3.834453 46 H 5.626021 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519910 7.715249 48 H 5.891693 6.772214 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098251 4.665245 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825885 8.916103 8.950535 8.913862 9.235408 20 C 7.605862 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147527 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655123 7.626734 7.652584 7.541516 7.913174 24 C 8.746823 6.739029 6.594038 6.587619 6.859209 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281995 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827950 39 H 9.030038 7.175162 6.921706 7.060613 7.207591 40 H 7.098997 4.990214 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122745 8.518881 7.933443 11.979828 8.807809 29 C 6.565249 8.951556 8.558270 12.997384 9.579113 30 C 5.852581 8.154451 7.944978 12.768299 9.093750 31 C 4.508961 6.789746 6.584481 11.503693 7.752556 32 H 7.061943 8.517022 7.751101 10.185509 8.072786 33 H 5.515799 7.240207 7.079780 11.542854 8.082531 34 H 2.491922 4.253093 3.245575 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178459 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332196 9.902373 6.993507 42 H 7.629353 10.017659 9.636413 14.026534 10.653505 43 H 6.493646 8.696810 8.632098 13.639712 9.852284 44 H 3.085698 4.702740 4.656258 9.625803 5.809325 45 H 2.637762 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075179 7.947811 6.724444 27 C 8.782014 9.704687 9.461766 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572631 8.489515 29 C 10.892956 11.918253 11.787626 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141884 31 C 8.975969 10.114883 10.198923 9.144991 7.872258 32 H 9.053474 9.629345 9.314382 8.361130 7.699400 33 H 9.091651 10.148099 10.313986 9.439616 8.297582 34 H 5.215730 6.099661 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180085 8.803839 7.506907 6.502198 42 H 11.972692 12.989644 12.834086 11.616254 10.474429 43 H 11.046456 12.216907 12.332400 11.280339 10.005757 44 H 6.799288 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403724 7.387319 7.278049 6.132513 4.910835 47 H 6.747082 7.898796 8.071275 7.124258 5.824652 48 H 7.806996 8.905294 8.910973 7.801736 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201317 6.276302 33 H 3.343523 4.180275 4.582379 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530408 38 H 10.111554 10.739033 12.125670 12.921165 12.414008 39 H 8.165607 8.256193 9.561252 10.672359 10.610106 40 H 5.882669 6.156913 7.513090 8.506376 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884765 4.166907 5.139764 5.204267 4.243270 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367297 3.678295 4.788377 5.529358 5.330212 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334730 5.232355 0.000000 35 H 2.809099 7.021317 4.432148 3.504575 0.000000 36 H 7.770863 9.369093 8.079004 5.293841 5.189719 37 H 9.150056 9.530362 9.187096 5.767121 6.830590 38 H 11.056208 10.482859 10.976189 7.137427 8.952040 39 H 9.440860 8.336251 9.793537 5.012677 8.070630 40 H 7.102165 7.108090 7.730274 2.716215 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874888 5.084866 6.928549 6.007205 43 H 2.136695 6.994517 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437212 5.490295 42 H 11.039698 12.288908 13.997008 11.662174 9.535611 43 H 9.619774 11.152332 13.138346 11.558970 9.227520 44 H 5.561289 6.821773 8.794858 8.040374 5.806809 45 H 4.831771 5.590707 7.306857 6.367433 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452660 6.920070 8.816281 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696588 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703880 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418596 0.0696894 0.0645943 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 3124.7386793368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3437 3328. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000645 0.000000146 0.000001694 2 9 -0.000001207 0.000000366 0.000001399 3 9 -0.000002912 0.000000281 -0.000001092 4 8 -0.000000584 0.000000037 -0.000000475 5 7 -0.000000199 -0.000000351 0.000000132 6 7 -0.000000208 -0.000000129 -0.000001200 7 7 0.000000337 -0.000000230 -0.000000574 8 7 0.000000361 0.000000021 0.000000281 9 7 0.000003185 -0.000000761 -0.000002190 10 6 0.000000048 0.000000179 -0.000001120 11 6 -0.000000260 -0.000000121 0.000000144 12 6 0.000000239 0.000000102 0.000000287 13 6 -0.000000682 0.000000208 0.000000115 14 6 -0.000000507 0.000000280 0.000000890 15 6 -0.000001265 0.000000381 0.000000802 16 6 0.000000301 0.000000102 0.000000976 17 6 0.000001325 0.000000055 0.000001319 18 6 0.000001137 -0.000000120 0.000000450 19 6 0.000002797 -0.000001196 -0.000001714 20 6 0.000001563 -0.000000295 -0.000000065 21 6 0.000002319 -0.000000403 0.000000109 22 6 0.000002712 -0.000000508 -0.000000493 23 6 0.000002435 -0.000000475 -0.000001159 24 6 0.000001659 -0.000000507 -0.000001297 25 6 0.000001237 -0.000000354 -0.000000788 26 6 -0.000001302 0.000000232 0.000000224 27 6 -0.000001863 0.000000189 -0.000000455 28 6 -0.000002606 0.000000401 -0.000000433 29 6 -0.000002652 0.000000445 0.000000124 30 6 -0.000002220 0.000000515 0.000000838 31 6 -0.000001463 0.000000446 0.000000730 32 1 0.000000010 -0.000000336 -0.000001718 33 1 -0.000000528 0.000000318 0.000000449 34 1 -0.000000145 -0.000000084 -0.000000463 35 1 -0.000000692 0.000000408 0.000001382 36 1 0.000001834 0.000000036 0.000001552 37 1 0.000002554 -0.000000308 0.000000671 38 1 0.000003289 -0.000000612 -0.000000309 39 1 0.000001445 -0.000000604 -0.000001887 40 1 0.000000707 -0.000000282 -0.000000902 41 1 -0.000001685 0.000000115 -0.000000866 42 1 -0.000003217 0.000000570 0.000000136 43 1 -0.000002358 0.000000649 0.000001249 44 1 0.000000047 0.000000167 0.000000874 45 1 0.000000546 -0.000000066 0.000000209 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001220 0.000000417 0.000001196 48 1 -0.000001775 0.000000435 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000087 Search for a local minimum. Step number 56 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 56 DE= 2.23D-11 DEPred=-2.38D-11 R=-9.37D-01 Trust test=-9.37D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00227 0.00323 0.00381 0.00623 Eigenvalues --- 0.00836 0.00997 0.01147 0.01288 0.01648 Eigenvalues --- 0.01683 0.01820 0.01934 0.02047 0.02050 Eigenvalues --- 0.02098 0.02121 0.02130 0.02158 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02243 0.02245 0.02259 0.02265 0.02400 Eigenvalues --- 0.02412 0.02571 0.03490 0.04296 0.04621 Eigenvalues --- 0.04885 0.05231 0.05398 0.05474 0.05617 Eigenvalues --- 0.05631 0.05911 0.06352 0.06899 0.07150 Eigenvalues --- 0.07504 0.08108 0.08522 0.09725 0.12585 Eigenvalues --- 0.15077 0.15671 0.15908 0.15932 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16097 0.16177 0.16415 0.17144 Eigenvalues --- 0.19337 0.19519 0.20198 0.21814 0.22054 Eigenvalues --- 0.22501 0.22919 0.23407 0.23744 0.23828 Eigenvalues --- 0.24256 0.24673 0.24850 0.24986 0.25025 Eigenvalues --- 0.25062 0.25151 0.25759 0.26002 0.28056 Eigenvalues --- 0.29485 0.29843 0.30931 0.31852 0.32003 Eigenvalues --- 0.33265 0.33717 0.34445 0.34495 0.34548 Eigenvalues --- 0.34620 0.34761 0.35006 0.35258 0.35398 Eigenvalues --- 0.35440 0.35461 0.35493 0.35532 0.35630 Eigenvalues --- 0.35939 0.36011 0.36132 0.36769 0.38625 Eigenvalues --- 0.40376 0.41490 0.41726 0.42333 0.43137 Eigenvalues --- 0.43694 0.44621 0.45287 0.45810 0.46099 Eigenvalues --- 0.46338 0.46675 0.47009 0.47169 0.47770 Eigenvalues --- 0.48004 0.48936 0.49724 0.51396 0.52283 Eigenvalues --- 0.52516 0.53127 0.55076 0.55482 0.60044 Eigenvalues --- 0.63406 0.67768 1.22631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.32056266D-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= 1.62261832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00001 -0.00001 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.475975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306970 7 7 0 2.207977 12.979223 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101574 4.772905 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022197 7.818940 19 6 0 2.795918 4.484112 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649553 5.596035 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996624 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884353 33 1 0 0.076058 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262592 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751779 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391104 3.503098 5.531108 3.007809 0.000000 6 N 6.200207 4.775064 5.633623 3.101018 1.358744 7 N 7.520349 4.625526 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351186 12.653677 13.340391 9.098171 10.523858 10 C 7.374610 5.243114 5.598624 4.204415 2.082509 11 C 6.329547 3.407719 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498190 19 C 8.184978 11.528820 12.421407 8.058348 9.506603 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293174 5.969336 4.879203 3.124103 33 H 6.254637 2.773639 5.711944 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828558 8.100743 9.168937 39 H 7.133149 9.698684 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658544 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887961 12.125592 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962344 0.000000 11 C 2.214935 1.322987 5.803575 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042161 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894328 6.195671 17 C 6.467050 8.141609 2.311201 7.761575 7.735588 18 C 5.752727 7.664182 1.378963 6.862530 7.069626 19 C 8.949620 11.195080 6.480854 1.169218 10.077543 20 C 6.247203 8.349351 2.458050 5.398906 7.556198 21 C 7.297544 9.366234 3.740245 4.834654 8.572675 22 C 8.050289 10.200491 4.881435 3.514128 9.282536 23 C 7.891207 10.129500 5.089137 2.593052 9.087873 24 C 6.929915 9.197597 4.239409 3.515104 8.134389 25 C 6.046782 8.269146 2.855915 4.836669 7.321602 26 C 3.633966 4.128097 4.444444 11.403093 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021223 5.507431 30 C 5.318552 4.702994 6.698450 13.840605 5.409866 31 C 4.423037 4.283387 5.365816 12.594681 4.801968 32 H 2.100422 2.148954 6.894071 10.987790 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696379 35 H 5.080279 5.893566 3.324581 10.951769 6.021823 36 H 7.355823 9.004850 3.354755 7.717033 8.605875 37 H 7.713380 9.651628 4.089350 5.638144 8.974045 38 H 8.942924 11.050314 5.844034 3.495024 10.149061 39 H 7.089297 9.363189 4.875243 3.497224 8.221791 40 H 5.459010 7.663214 2.496104 5.651276 6.721266 41 H 3.854015 4.732942 4.983017 10.861463 4.377254 42 H 6.448549 5.622493 8.307769 15.036207 6.265158 43 H 6.099140 5.219892 7.451018 14.729651 6.106386 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027361 3.834443 46 H 5.626015 7.052874 2.956513 9.606063 6.692947 47 H 6.660809 7.842207 3.453381 10.519918 7.715254 48 H 5.891714 6.772229 4.156460 11.299704 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825838 8.916103 8.950532 8.913862 9.235413 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279324 8.827953 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452608 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579110 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789752 6.584484 11.503691 7.752557 32 H 7.061912 8.516959 7.751018 10.185340 8.072672 33 H 5.515834 7.240267 7.079811 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158127 3.854791 35 H 2.115620 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537346 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339112 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053350 9.629202 9.314226 8.360979 7.699270 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296368 7.510674 6.251672 45 H 5.389510 6.443342 6.650230 5.853010 4.671577 46 H 6.403728 7.387323 7.278055 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910978 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128306 5.026625 5.588503 6.201436 6.276423 33 H 3.343485 4.180198 4.582293 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206376 10.530413 38 H 10.111552 10.739027 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460409 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694848 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278011 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765122 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079074 5.293837 5.189718 37 H 9.150061 9.530250 9.187140 5.767116 6.830589 38 H 11.056210 10.482713 10.976211 7.137421 8.952039 39 H 9.440854 8.336092 9.793501 5.012671 8.070629 40 H 7.102160 7.107971 7.730250 2.716208 5.607879 41 H 3.368908 4.894424 4.872134 3.168251 4.475992 42 H 3.388129 6.875019 5.084800 6.928549 6.007214 43 H 2.136695 6.994653 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561338 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306859 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452655 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382650056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2384 2189. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000690 0.000000275 0.000001723 2 9 -0.000001051 0.000000564 0.000001368 3 9 -0.000003002 0.000000313 -0.000001019 4 8 -0.000000565 0.000000031 -0.000000536 5 7 0.000000302 0.000000070 -0.000000373 6 7 0.000000353 -0.000000232 -0.000000535 7 7 -0.000000891 0.000000003 -0.000000605 8 7 0.000000493 -0.000000048 0.000000395 9 7 0.000003160 -0.000001063 -0.000002192 10 6 -0.000000015 -0.000000535 -0.000001249 11 6 -0.000000217 0.000000396 -0.000000142 12 6 -0.000000070 0.000000046 0.000000325 13 6 -0.000000595 -0.000000031 0.000000243 14 6 -0.000000630 0.000000283 0.000000871 15 6 -0.000001234 0.000000328 0.000000718 16 6 0.000000011 0.000000180 0.000000858 17 6 0.000001378 0.000000005 0.000001242 18 6 0.000001143 -0.000000123 0.000000575 19 6 0.000002827 -0.000000595 -0.000001707 20 6 0.000001584 -0.000000251 -0.000000060 21 6 0.000002298 -0.000000375 0.000000066 22 6 0.000002692 -0.000000541 -0.000000421 23 6 0.000002418 -0.000000725 -0.000001202 24 6 0.000001671 -0.000000551 -0.000001340 25 6 0.000001285 -0.000000341 -0.000000755 26 6 -0.000001356 0.000000301 0.000000178 27 6 -0.000001777 0.000000237 -0.000000470 28 6 -0.000002382 0.000000272 -0.000000440 29 6 -0.000002750 0.000000512 0.000000164 30 6 -0.000002223 0.000000547 0.000000724 31 6 -0.000001605 0.000000405 0.000000817 32 1 0.000000136 -0.000000341 -0.000001719 33 1 -0.000000340 0.000000013 0.000000587 34 1 -0.000000160 -0.000000045 -0.000000417 35 1 -0.000000658 0.000000352 0.000001382 36 1 0.000001804 -0.000000010 0.000001560 37 1 0.000002562 -0.000000326 0.000000648 38 1 0.000003277 -0.000000618 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000311 -0.000000887 41 1 -0.000001697 0.000000119 -0.000000916 42 1 -0.000003218 0.000000567 0.000000112 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000130 0.000000130 0.000000949 45 1 0.000000604 -0.000000051 0.000000252 46 1 -0.000001176 0.000000242 0.000000216 47 1 -0.000001199 0.000000438 0.000001195 48 1 -0.000001781 0.000000450 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000085 Search for a local minimum. Step number 57 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 57 DE= -5.46D-12 DEPred=-2.48D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00220 0.00325 0.00376 0.00619 Eigenvalues --- 0.00834 0.00988 0.01149 0.01289 0.01649 Eigenvalues --- 0.01686 0.01820 0.01932 0.02047 0.02050 Eigenvalues --- 0.02102 0.02121 0.02130 0.02158 0.02175 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02243 0.02246 0.02258 0.02263 0.02404 Eigenvalues --- 0.02419 0.02581 0.03468 0.04264 0.04623 Eigenvalues --- 0.04896 0.05235 0.05426 0.05465 0.05617 Eigenvalues --- 0.05631 0.05904 0.06245 0.06928 0.07149 Eigenvalues --- 0.07502 0.08081 0.08537 0.09728 0.12572 Eigenvalues --- 0.15079 0.15683 0.15901 0.15930 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16098 0.16174 0.16423 0.17147 Eigenvalues --- 0.19382 0.19518 0.20043 0.21791 0.22064 Eigenvalues --- 0.22504 0.22920 0.23419 0.23733 0.23917 Eigenvalues --- 0.24251 0.24676 0.24849 0.24982 0.25024 Eigenvalues --- 0.25061 0.25162 0.25761 0.25957 0.28066 Eigenvalues --- 0.29475 0.29819 0.30961 0.31882 0.31973 Eigenvalues --- 0.33226 0.33705 0.34445 0.34497 0.34549 Eigenvalues --- 0.34618 0.34767 0.35010 0.35259 0.35398 Eigenvalues --- 0.35438 0.35461 0.35493 0.35533 0.35621 Eigenvalues --- 0.35941 0.36026 0.36129 0.36773 0.38671 Eigenvalues --- 0.40401 0.41489 0.41722 0.42333 0.43155 Eigenvalues --- 0.43723 0.44658 0.45292 0.45795 0.46105 Eigenvalues --- 0.46300 0.46675 0.47014 0.47172 0.47767 Eigenvalues --- 0.48005 0.48926 0.49748 0.51377 0.52407 Eigenvalues --- 0.52529 0.53164 0.55052 0.55487 0.59949 Eigenvalues --- 0.63510 0.67706 1.22628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.79268991D-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= 1.73395646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003674 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00001 0.00001 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.444524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183795 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951487 6 7 0 2.380313 11.056174 5.306889 7 7 0 2.207900 12.979274 4.100027 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961777 12.095198 10 6 0 2.998387 12.101624 4.772812 11 6 0 1.013040 12.426458 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258599 8.306153 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156255 7.391119 8.101589 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484082 11.367620 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596023 10.963734 23 6 0 1.879972 5.119876 10.482096 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895390 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884211 33 1 0 0.075972 12.806624 3.845998 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099662 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588312 10.491741 38 1 0 0.400916 5.480835 12.013247 39 1 0 3.152170 4.908294 8.751788 40 1 0 1.554213 6.010498 7.220109 41 1 0 1.994666 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176035 45 1 0 0.183145 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231970 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.774999 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529846 4.783400 2.198820 8 N 2.566810 5.243833 7.462096 2.828110 4.556222 9 N 9.351185 12.653675 13.340408 9.098178 10.523908 10 C 7.374619 5.243025 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930318 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831758 4.135875 5.498209 19 C 8.184978 11.528816 12.421422 8.058355 9.506648 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947517 6.178698 7.348626 22 C 6.063534 9.903020 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044367 5.657718 7.403391 25 C 4.991145 7.933571 9.077084 4.512053 6.335789 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539232 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293080 5.969256 4.879229 3.124103 33 H 6.254560 2.773569 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691186 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828567 8.100748 9.168970 39 H 7.133149 9.698685 9.891061 5.820615 7.707250 40 H 4.943004 7.309106 8.047176 3.613130 5.763531 41 H 6.557756 4.515181 2.590805 2.249105 3.844443 42 H 8.805660 4.510377 2.596985 5.986501 5.856552 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370847 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862676 6.724748 0.000000 9 N 9.888069 12.125696 7.632668 0.000000 10 C 1.326734 1.359330 6.169936 10.962480 0.000000 11 C 2.214936 1.322986 5.803584 11.829172 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204415 4.409231 2.984910 10.042165 4.215343 14 C 4.648534 5.826722 2.474496 10.051658 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894328 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752793 7.664209 1.378963 6.862529 7.069687 19 C 8.949723 11.195174 6.480854 1.169218 10.077670 20 C 6.247287 8.349403 2.458050 5.398906 7.556284 21 C 7.297632 9.366283 3.740245 4.834654 8.572766 22 C 8.050386 10.200556 4.881435 3.514128 9.282642 23 C 7.891307 10.129584 5.089138 2.593052 9.087991 24 C 6.930012 9.197687 4.239409 3.515103 8.134506 25 C 6.046872 8.269221 2.855915 4.836668 7.321704 26 C 3.633917 4.128079 4.444445 11.403099 4.241416 27 C 3.944128 4.393817 5.222555 11.632766 4.354653 28 C 4.908625 4.784603 6.570936 12.964358 4.998282 29 C 5.539867 4.950348 7.233167 14.021233 5.507341 30 C 5.318472 4.702918 6.698449 13.840611 5.409765 31 C 4.422969 4.283319 5.365816 12.594684 4.801885 32 H 2.100421 2.148954 6.894138 10.987972 1.081461 33 H 3.241646 2.153940 6.143606 12.583008 3.145874 34 H 3.457805 5.378945 2.000672 8.222913 4.696429 35 H 5.080270 5.893530 3.324582 10.951770 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605919 37 H 7.713462 9.651661 4.089350 5.638144 8.974125 38 H 8.943022 11.050376 5.844034 3.495025 10.149168 39 H 7.089394 9.363291 4.875244 3.497223 8.221916 40 H 5.459093 7.663292 2.496105 5.651276 6.721363 41 H 3.853990 4.732991 4.983020 10.861477 4.377254 42 H 6.448467 5.622446 8.307769 15.036218 6.265062 43 H 6.099055 5.219791 7.451017 14.729655 6.106272 44 H 3.298065 3.922226 3.824168 10.735813 4.121114 45 H 2.630126 4.224714 2.735023 9.027352 3.834453 46 H 5.626021 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519910 7.715249 48 H 5.891692 6.772214 4.156457 11.299698 6.749549 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098251 4.665245 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825886 8.916103 8.950535 8.913862 9.235408 20 C 7.605862 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147527 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655123 7.626734 7.652584 7.541516 7.913174 24 C 8.746823 6.739029 6.594038 6.587619 6.859209 25 C 7.684895 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281995 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967137 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827950 39 H 9.030039 7.175162 6.921706 7.060613 7.207591 40 H 7.098997 4.990214 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656459 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337651 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122745 8.518881 7.933443 11.979828 8.807809 29 C 6.565248 8.951556 8.558270 12.997384 9.579113 30 C 5.852581 8.154451 7.944978 12.768299 9.093750 31 C 4.508961 6.789746 6.584481 11.503693 7.752556 32 H 7.061944 8.517022 7.751101 10.185510 8.072787 33 H 5.515799 7.240206 7.079780 11.542854 8.082531 34 H 2.491922 4.253093 3.245575 7.158132 3.854797 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178459 5.896317 4.631488 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163171 6.332196 9.902373 6.993507 42 H 7.629353 10.017659 9.636413 14.026534 10.653505 43 H 6.493646 8.696810 8.632098 13.639712 9.852284 44 H 3.085697 4.702740 4.656258 9.625803 5.809325 45 H 2.637762 3.936125 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075179 7.947811 6.724444 27 C 8.782014 9.704687 9.461766 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572631 8.489515 29 C 10.892956 11.918253 11.787626 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141884 31 C 8.975969 10.114883 10.198923 9.144991 7.872258 32 H 9.053474 9.629346 9.314383 8.361131 7.699400 33 H 9.091650 10.148099 10.313986 9.439616 8.297582 34 H 5.215730 6.099660 5.915439 4.758490 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180085 8.803839 7.506907 6.502198 42 H 11.972692 12.989644 12.834086 11.616254 10.474429 43 H 11.046455 12.216907 12.332400 11.280339 10.005757 44 H 6.799288 7.974196 8.296338 7.510649 6.251644 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132513 4.910835 47 H 6.747082 7.898796 8.071275 7.124258 5.824652 48 H 7.806996 8.905294 8.910973 7.801736 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201316 6.276301 33 H 3.343523 4.180276 4.582380 4.319511 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229296 10.591896 11.206375 10.530408 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165607 8.256193 9.561252 10.672359 10.610106 40 H 5.882669 6.156913 7.513090 8.506376 8.316618 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884765 4.166907 5.139764 5.204268 4.243270 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367297 3.678295 4.788377 5.529358 5.330212 47 H 4.012334 4.694841 5.621109 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334730 5.232355 0.000000 35 H 2.809099 7.021317 4.432148 3.504575 0.000000 36 H 7.770863 9.369094 8.079004 5.293841 5.189719 37 H 9.150056 9.530362 9.187096 5.767121 6.830590 38 H 11.056208 10.482860 10.976189 7.137427 8.952040 39 H 9.440860 8.336252 9.793538 5.012677 8.070630 40 H 7.102165 7.108091 7.730275 2.716215 5.607880 41 H 3.368908 4.894405 4.872221 3.168253 4.475984 42 H 3.388129 6.874887 5.084867 6.928549 6.007205 43 H 2.136695 6.994516 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383732 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437212 5.490295 42 H 11.039698 12.288908 13.997008 11.662174 9.535611 43 H 9.619774 11.152332 13.138346 11.558970 9.227520 44 H 5.561289 6.821772 8.794858 8.040374 5.806809 45 H 4.831771 5.590707 7.306857 6.367433 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452660 6.920070 8.816281 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696588 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703880 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418596 0.0696894 0.0645943 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 3124.7386849993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3491 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2922 2750. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000644 0.000000144 0.000001693 2 9 -0.000001209 0.000000365 0.000001398 3 9 -0.000002911 0.000000281 -0.000001093 4 8 -0.000000584 0.000000037 -0.000000475 5 7 -0.000000196 -0.000000351 0.000000133 6 7 -0.000000212 -0.000000130 -0.000001199 7 7 0.000000340 -0.000000233 -0.000000573 8 7 0.000000360 0.000000021 0.000000280 9 7 0.000003185 -0.000000758 -0.000002189 10 6 0.000000048 0.000000181 -0.000001120 11 6 -0.000000264 -0.000000119 0.000000145 12 6 0.000000241 0.000000104 0.000000286 13 6 -0.000000683 0.000000207 0.000000113 14 6 -0.000000505 0.000000280 0.000000891 15 6 -0.000001266 0.000000382 0.000000802 16 6 0.000000304 0.000000104 0.000000979 17 6 0.000001325 0.000000057 0.000001320 18 6 0.000001137 -0.000000120 0.000000448 19 6 0.000002794 -0.000001199 -0.000001717 20 6 0.000001562 -0.000000295 -0.000000066 21 6 0.000002319 -0.000000404 0.000000110 22 6 0.000002714 -0.000000508 -0.000000494 23 6 0.000002436 -0.000000474 -0.000001158 24 6 0.000001659 -0.000000507 -0.000001294 25 6 0.000001238 -0.000000354 -0.000000788 26 6 -0.000001302 0.000000232 0.000000223 27 6 -0.000001863 0.000000188 -0.000000456 28 6 -0.000002607 0.000000401 -0.000000432 29 6 -0.000002652 0.000000445 0.000000124 30 6 -0.000002220 0.000000515 0.000000839 31 6 -0.000001461 0.000000446 0.000000729 32 1 0.000000010 -0.000000336 -0.000001718 33 1 -0.000000529 0.000000319 0.000000447 34 1 -0.000000146 -0.000000084 -0.000000463 35 1 -0.000000692 0.000000408 0.000001382 36 1 0.000001834 0.000000037 0.000001552 37 1 0.000002554 -0.000000309 0.000000671 38 1 0.000003289 -0.000000612 -0.000000309 39 1 0.000001445 -0.000000604 -0.000001887 40 1 0.000000707 -0.000000282 -0.000000902 41 1 -0.000001685 0.000000116 -0.000000865 42 1 -0.000003217 0.000000570 0.000000136 43 1 -0.000002358 0.000000649 0.000001249 44 1 0.000000048 0.000000167 0.000000875 45 1 0.000000546 -0.000000066 0.000000210 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001220 0.000000417 0.000001196 48 1 -0.000001775 0.000000435 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000087 Search for a local minimum. Step number 58 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 58 DE= -1.32D-11 DEPred=-2.44D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00227 0.00323 0.00380 0.00623 Eigenvalues --- 0.00836 0.00997 0.01150 0.01288 0.01648 Eigenvalues --- 0.01684 0.01820 0.01935 0.02047 0.02050 Eigenvalues --- 0.02098 0.02121 0.02130 0.02158 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02243 0.02246 0.02259 0.02264 0.02401 Eigenvalues --- 0.02413 0.02573 0.03490 0.04296 0.04625 Eigenvalues --- 0.04886 0.05231 0.05398 0.05474 0.05617 Eigenvalues --- 0.05631 0.05911 0.06353 0.06901 0.07146 Eigenvalues --- 0.07505 0.08105 0.08525 0.09728 0.12585 Eigenvalues --- 0.15071 0.15671 0.15910 0.15930 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16098 0.16177 0.16419 0.17142 Eigenvalues --- 0.19343 0.19526 0.20182 0.21816 0.22054 Eigenvalues --- 0.22502 0.22920 0.23405 0.23747 0.23834 Eigenvalues --- 0.24256 0.24670 0.24853 0.24987 0.25028 Eigenvalues --- 0.25062 0.25169 0.25760 0.26004 0.28087 Eigenvalues --- 0.29481 0.29845 0.30939 0.31856 0.32017 Eigenvalues --- 0.33269 0.33716 0.34445 0.34498 0.34549 Eigenvalues --- 0.34618 0.34763 0.35012 0.35259 0.35398 Eigenvalues --- 0.35439 0.35461 0.35493 0.35533 0.35634 Eigenvalues --- 0.35940 0.36017 0.36133 0.36775 0.38623 Eigenvalues --- 0.40379 0.41492 0.41732 0.42334 0.43135 Eigenvalues --- 0.43692 0.44630 0.45289 0.45810 0.46104 Eigenvalues --- 0.46316 0.46675 0.47012 0.47170 0.47776 Eigenvalues --- 0.48005 0.48925 0.49726 0.51409 0.52321 Eigenvalues --- 0.52523 0.53148 0.55096 0.55478 0.60053 Eigenvalues --- 0.63415 0.67839 1.22635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.50471407D-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= 1.62144360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003691 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00004 -0.00004 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00001 -0.00001 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.529079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306970 7 7 0 2.207977 12.979223 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022197 7.818940 19 6 0 2.795918 4.484112 11.367611 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879988 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895408 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884354 33 1 0 0.076059 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503098 5.531108 3.007809 0.000000 6 N 6.200207 4.775064 5.633623 3.101018 1.358744 7 N 7.520349 4.625526 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351186 12.653677 13.340391 9.098171 10.523858 10 C 7.374610 5.243114 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498189 19 C 8.184978 11.528820 12.421407 8.058348 9.506603 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293175 5.969337 4.879203 3.124103 33 H 6.254638 2.773639 5.711943 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887961 12.125592 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962343 0.000000 11 C 2.214935 1.322987 5.803574 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042161 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894328 6.195671 17 C 6.467050 8.141609 2.311201 7.761575 7.735588 18 C 5.752726 7.664181 1.378963 6.862530 7.069626 19 C 8.949619 11.195079 6.480854 1.169218 10.077542 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297543 9.366234 3.740244 4.834654 8.572675 22 C 8.050289 10.200491 4.881435 3.514128 9.282535 23 C 7.891206 10.129500 5.089137 2.593052 9.087872 24 C 6.929914 9.197597 4.239409 3.515104 8.134388 25 C 6.046782 8.269146 2.855915 4.836669 7.321602 26 C 3.633966 4.128097 4.444444 11.403093 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702994 6.698449 13.840605 5.409867 31 C 4.423038 4.283387 5.365816 12.594681 4.801968 32 H 2.100422 2.148954 6.894071 10.987790 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696379 35 H 5.080279 5.893566 3.324581 10.951769 6.021823 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638144 8.974045 38 H 8.942924 11.050313 5.844034 3.495024 10.149060 39 H 7.089297 9.363188 4.875243 3.497224 8.221791 40 H 5.459010 7.663214 2.496104 5.651276 6.721266 41 H 3.854015 4.732941 4.983017 10.861463 4.377254 42 H 6.448550 5.622494 8.307769 15.036207 6.265159 43 H 6.099140 5.219893 7.451018 14.729651 6.106387 44 H 3.298062 3.922235 3.824199 10.735839 4.121116 45 H 2.630111 4.224712 2.735016 9.027361 3.834443 46 H 5.626015 7.052874 2.956513 9.606063 6.692947 47 H 6.660809 7.842207 3.453381 10.519918 7.715254 48 H 5.891714 6.772229 4.156460 11.299704 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825838 8.916103 8.950532 8.913862 9.235413 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387331 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712991 31 C 3.282032 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727948 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352243 8.607466 8.279323 8.827953 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450791 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579110 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789752 6.584483 11.503691 7.752557 32 H 7.061912 8.516959 7.751018 10.185339 8.072672 33 H 5.515834 7.240267 7.079811 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158127 3.854791 35 H 2.115620 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704934 2.726046 4.580091 2.163560 38 H 6.867421 5.048701 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537346 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339112 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114883 10.198921 9.144987 7.872255 32 H 9.053350 9.629201 9.314225 8.360978 7.699270 33 H 9.091677 10.148114 10.313979 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809497 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296369 7.510675 6.251672 45 H 5.389509 6.443342 6.650230 5.853010 4.671577 46 H 6.403728 7.387323 7.278055 6.132520 4.910841 47 H 6.747085 7.898800 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910978 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588503 6.201436 6.276424 33 H 3.343485 4.180198 4.582293 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384830 9.229294 10.591895 11.206376 10.530413 38 H 10.111552 10.739027 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610099 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460409 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694848 5.621117 5.981809 5.465586 48 H 2.673330 3.130687 3.898247 4.278011 3.953330 31 32 33 34 35 31 C 0.000000 32 H 5.765122 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767115 6.830589 38 H 11.056210 10.482712 10.976211 7.137421 8.952039 39 H 9.440854 8.336092 9.793501 5.012671 8.070629 40 H 7.102160 7.107971 7.730250 2.716209 5.607879 41 H 3.368908 4.894424 4.872133 3.168251 4.475992 42 H 3.388129 6.875020 5.084799 6.928549 6.007214 43 H 2.136695 6.994653 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455741 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306859 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382610686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3023 1509. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000692 0.000000276 0.000001722 2 9 -0.000001051 0.000000566 0.000001368 3 9 -0.000003003 0.000000313 -0.000001018 4 8 -0.000000564 0.000000031 -0.000000537 5 7 0.000000300 0.000000066 -0.000000373 6 7 0.000000352 -0.000000230 -0.000000535 7 7 -0.000000893 0.000000004 -0.000000605 8 7 0.000000493 -0.000000047 0.000000396 9 7 0.000003159 -0.000001063 -0.000002193 10 6 -0.000000015 -0.000000534 -0.000001251 11 6 -0.000000212 0.000000397 -0.000000141 12 6 -0.000000070 0.000000045 0.000000324 13 6 -0.000000596 -0.000000032 0.000000244 14 6 -0.000000630 0.000000284 0.000000872 15 6 -0.000001234 0.000000328 0.000000719 16 6 0.000000009 0.000000178 0.000000857 17 6 0.000001378 0.000000005 0.000001242 18 6 0.000001143 -0.000000124 0.000000576 19 6 0.000002828 -0.000000595 -0.000001705 20 6 0.000001584 -0.000000251 -0.000000060 21 6 0.000002298 -0.000000375 0.000000065 22 6 0.000002691 -0.000000541 -0.000000421 23 6 0.000002418 -0.000000725 -0.000001203 24 6 0.000001670 -0.000000551 -0.000001340 25 6 0.000001284 -0.000000340 -0.000000755 26 6 -0.000001355 0.000000301 0.000000179 27 6 -0.000001776 0.000000238 -0.000000470 28 6 -0.000002382 0.000000272 -0.000000440 29 6 -0.000002750 0.000000512 0.000000164 30 6 -0.000002223 0.000000547 0.000000723 31 6 -0.000001605 0.000000405 0.000000818 32 1 0.000000135 -0.000000340 -0.000001719 33 1 -0.000000340 0.000000012 0.000000587 34 1 -0.000000160 -0.000000045 -0.000000417 35 1 -0.000000658 0.000000352 0.000001382 36 1 0.000001804 -0.000000010 0.000001559 37 1 0.000002562 -0.000000326 0.000000648 38 1 0.000003277 -0.000000618 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000311 -0.000000887 41 1 -0.000001696 0.000000119 -0.000000915 42 1 -0.000003218 0.000000567 0.000000112 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000130 0.000000130 0.000000948 45 1 0.000000604 -0.000000051 0.000000253 46 1 -0.000001176 0.000000242 0.000000216 47 1 -0.000001199 0.000000438 0.000001196 48 1 -0.000001781 0.000000450 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000085 Search for a local minimum. Step number 59 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 59 DE= -1.77D-11 DEPred=-2.53D-11 R= 7.01D-01 Trust test= 7.01D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00221 0.00325 0.00376 0.00619 Eigenvalues --- 0.00835 0.00989 0.01152 0.01289 0.01649 Eigenvalues --- 0.01686 0.01821 0.01933 0.02047 0.02050 Eigenvalues --- 0.02102 0.02121 0.02130 0.02158 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02243 0.02246 0.02258 0.02262 0.02405 Eigenvalues --- 0.02421 0.02582 0.03469 0.04264 0.04627 Eigenvalues --- 0.04897 0.05235 0.05427 0.05465 0.05617 Eigenvalues --- 0.05631 0.05904 0.06246 0.06930 0.07145 Eigenvalues --- 0.07503 0.08078 0.08540 0.09731 0.12572 Eigenvalues --- 0.15074 0.15682 0.15902 0.15928 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16099 0.16174 0.16427 0.17145 Eigenvalues --- 0.19384 0.19528 0.20029 0.21792 0.22064 Eigenvalues --- 0.22504 0.22921 0.23417 0.23738 0.23920 Eigenvalues --- 0.24252 0.24673 0.24852 0.24983 0.25026 Eigenvalues --- 0.25060 0.25180 0.25762 0.25959 0.28095 Eigenvalues --- 0.29470 0.29821 0.30969 0.31886 0.31984 Eigenvalues --- 0.33233 0.33705 0.34446 0.34500 0.34550 Eigenvalues --- 0.34616 0.34769 0.35016 0.35259 0.35398 Eigenvalues --- 0.35437 0.35461 0.35493 0.35533 0.35626 Eigenvalues --- 0.35942 0.36033 0.36129 0.36779 0.38670 Eigenvalues --- 0.40404 0.41491 0.41729 0.42334 0.43152 Eigenvalues --- 0.43723 0.44667 0.45295 0.45795 0.46102 Eigenvalues --- 0.46286 0.46675 0.47016 0.47172 0.47773 Eigenvalues --- 0.48006 0.48917 0.49751 0.51389 0.52427 Eigenvalues --- 0.52552 0.53193 0.55071 0.55482 0.59960 Eigenvalues --- 0.63520 0.67776 1.22632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.90721771D-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= 1.73381408D-03 Quartic linear search produced a step of -0.28314. Iteration 1 RMS(Cart)= 0.00000933 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 3.29310 -0.00000 -0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 -0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 -0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 0.00000 2.66465 R6 1.84064 0.00000 -0.00000 0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 -0.00000 0.00000 2.56765 R8 2.55015 -0.00000 -0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 -0.00000 0.00000 2.73217 R10 2.50716 0.00000 -0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 -0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 -0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 -0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 -0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 -0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 -0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 -0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 -0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 -0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 -0.00000 0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 -0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 -0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 -0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 -0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 A1 1.55982 0.00000 -0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 -0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 -0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 -0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 -0.00000 0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 -0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 -0.00000 0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 -0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 -0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 0.00000 1.96958 A16 1.87629 -0.00000 -0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 0.00000 1.93295 A19 1.90469 0.00000 -0.00000 0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 -0.00000 0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 -0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A24 1.90202 0.00000 -0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 -0.00000 0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 -0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92362 A31 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 -0.00000 0.00000 0.00000 1.93252 A35 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 0.00000 -0.00000 0.00000 0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 -0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 -0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 -0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 -0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 -0.00000 0.00000 2.09048 A57 2.09631 -0.00000 -0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 -0.00000 0.00000 0.00000 2.09807 A59 2.08881 0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 -0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 -0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13531 0.00000 -0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 -0.00000 0.00000 2.07480 A74 2.13906 -0.00000 -0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 -0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 -0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 0.00000 0.00000 -0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 -0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 -0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 -0.00000 -0.00000 -0.00000 3.04145 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00001 -0.00001 0.00000 -1.34645 D15 2.80024 0.00000 0.00001 -0.00001 0.00000 2.80024 D16 0.76183 0.00000 0.00001 -0.00001 0.00000 0.76183 D17 1.66264 -0.00000 0.00001 -0.00001 -0.00000 1.66263 D18 -0.47385 0.00000 0.00001 -0.00001 -0.00000 -0.47385 D19 -2.51227 0.00000 0.00001 -0.00001 -0.00000 -2.51227 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 -0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00001 -0.00000 0.00001 1.22391 D31 -2.94725 0.00000 0.00001 -0.00000 0.00001 -2.94724 D32 -0.82822 0.00000 0.00001 -0.00000 0.00001 -0.82822 D33 -2.95488 -0.00000 0.00001 -0.00000 0.00001 -2.95487 D34 -0.84284 0.00000 0.00001 -0.00000 0.00001 -0.84283 D35 1.27619 0.00000 0.00001 -0.00000 0.00001 1.27619 D36 -0.87421 0.00000 0.00001 -0.00000 0.00001 -0.87420 D37 1.23783 0.00000 0.00001 -0.00000 0.00001 1.23783 D38 -2.92633 0.00000 0.00001 -0.00000 0.00001 -2.92632 D39 -0.99412 0.00000 0.00000 -0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 -0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 -0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 -0.00000 0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 0.00000 1.09704 D45 1.06324 0.00000 0.00000 -0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 -0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 -0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 -0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 -0.00000 0.00000 2.10352 D51 -1.01310 0.00000 0.00000 -0.00000 0.00000 -1.01310 D52 -2.07522 0.00000 0.00000 -0.00000 0.00000 -2.07522 D53 1.09135 0.00000 0.00000 -0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 -0.00000 -0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 -0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 -0.00000 -0.00000 -0.00000 1.00007 D63 2.27986 -0.00000 -0.00000 0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 -0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 -0.00000 0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 -0.00000 0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 -0.00000 0.00000 -0.00000 0.22773 D68 -2.91896 -0.00000 -0.00000 0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 -0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 -0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 -0.00000 0.00000 0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00001 0.00001 3.00583 D74 -0.13608 0.00000 0.00000 0.00001 0.00001 -0.13607 D75 -0.14397 0.00000 0.00000 0.00001 0.00001 -0.14396 D76 2.99732 0.00000 0.00000 0.00001 0.00001 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 -0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 -0.00000 0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 -0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 -0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 -0.00000 0.00000 0.00000 3.14003 D90 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 -0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 -0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 -0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 -0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D111 0.00394 -0.00000 -0.00000 0.00000 0.00000 0.00394 D112 -3.13701 -0.00000 -0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 -0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 -0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 -0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 -0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 -0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.012768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889989 8.119644 6.736499 2 9 0 -1.797685 10.945871 2.997539 3 9 0 2.390510 9.338964 -0.058561 4 8 0 1.183783 8.321254 4.467297 5 7 0 1.089596 11.288343 4.951497 6 7 0 2.380301 11.056152 5.306955 7 7 0 2.207963 12.979230 4.100048 8 7 0 -0.464177 7.306559 6.529532 9 7 0 3.547513 3.961805 12.095193 10 6 0 2.998412 12.101585 4.772883 11 6 0 1.013091 12.426433 4.230384 12 6 0 0.044733 10.325496 5.218948 13 6 0 0.056094 9.132837 4.226553 14 6 0 -1.258610 8.306155 4.409906 15 6 0 -1.273475 7.082554 3.494815 16 6 0 -1.413324 7.884818 5.841464 17 6 0 -2.156259 7.391110 8.101587 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795912 4.484102 11.367614 20 6 0 0.073528 6.373563 8.739149 21 6 0 -0.236117 6.214707 10.099586 22 6 0 0.649546 5.596022 10.963728 23 6 0 1.879984 5.119891 10.482091 24 6 0 2.202351 5.275847 9.125381 25 6 0 1.306846 5.895412 8.269760 26 6 0 0.171271 9.633480 2.796606 27 6 0 1.243886 9.246873 1.991605 28 6 0 1.344323 9.730056 0.695735 29 6 0 0.411937 10.598507 0.148762 30 6 0 -0.658597 10.996626 0.942506 31 6 0 -0.756401 10.512122 2.236401 32 1 0 4.065645 12.236308 4.884322 33 1 0 0.076043 12.806604 3.845935 34 1 0 1.023087 7.875895 5.318509 35 1 0 -2.099676 8.957345 4.151951 36 1 0 -2.712869 7.262598 9.018675 37 1 0 -1.176801 6.588292 10.491735 38 1 0 0.400919 5.480825 12.013239 39 1 0 3.152190 4.908335 8.751786 40 1 0 1.554226 6.010529 7.220109 41 1 0 1.994661 8.573250 2.384645 42 1 0 0.525780 10.954944 -0.868327 43 1 0 -1.413916 11.680521 0.572675 44 1 0 -0.909042 10.855435 5.176003 45 1 0 0.183102 9.947470 6.234660 46 1 0 -0.412212 6.443211 3.702361 47 1 0 -2.183661 6.497908 3.645909 48 1 0 -1.231988 7.385326 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667499 4.235323 4.793257 0.000000 5 N 5.391102 3.503089 5.531106 3.007813 0.000000 6 N 6.200213 4.775054 5.633614 3.101024 1.358744 7 N 7.520344 4.625505 5.529818 4.783363 2.198820 8 N 2.566809 5.243836 7.462096 2.828107 4.556206 9 N 9.351186 12.653681 13.340399 9.098176 10.523874 10 C 7.374612 5.243097 5.598613 4.204421 2.082508 11 C 6.329540 3.407702 5.461208 4.115550 1.349483 12 C 3.972573 2.951953 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847669 3.041954 5.860885 2.443115 3.834168 15 C 3.767916 3.930306 5.580560 2.918599 5.039315 16 C 1.742633 4.195914 7.168960 2.970485 4.317480 17 C 1.712480 6.230266 9.542288 5.022859 5.970517 18 C 2.547479 6.286258 8.831758 4.135874 5.498196 19 C 8.184978 11.528823 12.421414 8.058354 9.506618 20 C 3.980181 7.574531 9.568788 4.824405 6.287589 21 C 4.688515 8.675337 10.947516 6.178700 7.348614 22 C 6.063534 9.903030 11.769938 7.065120 8.291146 23 C 6.766138 10.172798 11.365147 6.849172 8.322379 24 C 6.302846 9.257425 10.044358 5.657714 7.403354 25 C 4.991145 7.933572 9.077076 4.512048 6.335754 26 C 5.213998 2.374770 3.628187 2.353366 2.868004 27 C 6.393246 3.626246 2.350831 2.643754 3.598939 28 C 7.550739 4.080285 1.347747 4.029290 4.539235 29 C 7.774687 3.621964 2.354609 4.942810 4.899118 30 C 6.842988 2.350161 3.612067 4.793342 4.383296 31 C 5.525127 1.360788 4.067702 3.679825 3.373717 32 H 8.292064 6.293157 5.969320 4.879210 3.124103 33 H 6.254622 2.773618 5.711950 4.661710 2.134167 34 H 4.169206 4.771626 5.737882 0.974027 3.432772 35 H 2.829527 2.319074 6.167319 3.359339 4.030420 36 H 2.444223 7.117453 10.618474 6.084381 6.870757 37 H 4.402482 8.691201 11.471733 6.698460 7.610603 38 H 6.755548 10.769561 12.828565 8.100750 9.168956 39 H 7.133150 9.698684 9.891049 5.820609 7.707205 40 H 4.943004 7.309104 8.047166 3.613121 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844425 42 H 8.805668 4.510377 2.596984 5.986500 5.856568 43 H 7.269894 2.562607 4.511652 5.762013 5.059195 44 H 3.720733 2.354479 6.370823 3.362180 2.057271 45 H 3.610634 3.924191 6.696832 2.601829 2.065474 46 H 4.260963 4.763429 5.512274 2.580577 5.224086 47 H 3.560994 4.511512 6.535880 3.916497 5.947019 48 H 4.658543 3.647244 4.817555 3.286354 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862633 6.724725 0.000000 9 N 9.887989 12.125622 7.632668 0.000000 10 C 1.326734 1.359330 6.169895 10.962379 0.000000 11 C 2.214936 1.322986 5.803577 11.829136 2.083586 12 C 2.448772 3.601917 3.330256 10.002440 3.475296 13 C 3.204426 4.409227 2.984910 10.042165 4.215349 14 C 4.648533 5.826729 2.474497 10.051659 5.714829 15 C 5.694157 6.874410 3.148755 10.341544 6.713654 16 C 4.973395 6.488397 1.307174 8.894328 6.195676 17 C 6.467062 8.141612 2.311201 7.761575 7.735598 18 C 5.752742 7.664190 1.378963 6.862530 7.069641 19 C 8.949646 11.195106 6.480855 1.169218 10.077576 20 C 6.247223 8.349366 2.458050 5.398906 7.556219 21 C 7.297571 9.366256 3.740245 4.834654 8.572705 22 C 8.050318 10.200517 4.881435 3.514127 9.282569 23 C 7.891232 10.129524 5.089138 2.593052 9.087903 24 C 6.929933 9.197615 4.239409 3.515104 8.134411 25 C 6.046797 8.269159 2.855915 4.836669 7.321620 26 C 3.633961 4.128089 4.444445 11.403098 4.241455 27 C 3.944170 4.393799 5.222555 11.632761 4.354681 28 C 4.908680 4.784596 6.570936 12.964352 4.998329 29 C 5.539933 4.950375 7.233168 14.021229 5.507412 30 C 5.318539 4.702973 6.698451 13.840610 5.409846 31 C 4.423027 4.283370 5.365818 12.594686 4.801952 32 H 2.100422 2.148954 6.894086 10.987836 1.081461 33 H 3.241646 2.153940 6.143616 12.582998 3.145874 34 H 3.457774 5.378904 2.000669 8.222912 4.696389 35 H 5.080278 5.893557 3.324582 10.951770 6.021819 36 H 7.355835 9.004852 3.354755 7.717033 8.605886 37 H 7.713410 9.651652 4.089351 5.638143 8.974077 38 H 8.942957 11.050343 5.844035 3.495024 10.149098 39 H 7.089311 9.363204 4.875243 3.497224 8.221810 40 H 5.459017 7.663220 2.496104 5.651276 6.721275 41 H 3.854014 4.732945 4.983019 10.861470 4.377253 42 H 6.448535 5.622475 8.307770 15.036214 6.265137 43 H 6.099125 5.219867 7.451019 14.729657 6.106363 44 H 3.298062 3.922232 3.824195 10.735838 4.121115 45 H 2.630114 4.224713 2.735019 9.027364 3.834446 46 H 5.626019 7.052873 2.956513 9.606063 6.692949 47 H 6.660812 7.842202 3.453379 10.519914 7.715253 48 H 5.891714 6.772223 4.156460 11.299704 6.749571 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429814 1.551583 0.000000 14 C 4.708454 2.535940 1.563800 0.000000 15 C 5.858881 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910390 2.514892 1.500274 2.483938 17 C 7.098272 4.665255 4.789991 3.907889 4.700731 18 C 6.752680 4.300412 4.266447 3.664361 4.344100 19 C 10.825854 8.916108 8.950536 8.913863 9.235412 20 C 7.605851 5.292487 5.289368 4.924617 5.460781 21 C 8.636758 6.387339 6.564555 6.147528 6.741830 22 C 9.598156 7.465670 7.632220 7.344282 7.854455 23 C 9.655097 7.626739 7.652585 7.541518 7.913178 24 C 8.746783 6.739028 6.594036 6.587619 6.859216 25 C 7.684860 5.525037 5.328492 5.224149 5.555850 26 C 3.250379 2.522427 1.519427 2.531618 3.013638 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458016 4.743726 3.805638 4.753716 4.658002 29 C 4.512465 5.090791 4.347780 5.118882 5.137958 30 C 3.955885 4.385549 3.843105 4.429617 4.712994 31 C 3.282019 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835849 3.693484 4.727938 5.891454 34 H 4.678836 2.639628 1.925447 2.493357 3.038001 35 H 4.661549 2.758407 2.164188 1.094523 2.151575 36 H 7.967163 5.605679 5.842036 4.944151 5.711156 37 H 8.836517 6.577319 6.873663 6.320316 7.015022 38 H 10.449357 8.352252 8.607472 8.279324 8.827950 39 H 9.029984 7.175157 6.921702 7.060614 7.207599 40 H 7.098950 4.990206 4.577617 4.591207 4.798223 41 H 4.383748 3.860810 2.731996 3.841457 3.759703 42 H 5.329128 6.138609 5.431251 6.169268 6.104894 43 H 4.452592 5.054858 4.690676 5.112221 5.449764 44 H 2.656468 1.091955 2.190955 2.684759 4.146545 45 H 3.294125 1.092576 2.170771 2.846432 4.223282 46 H 6.173268 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799950 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734396 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391666 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754118 10.337651 6.778675 27 C 4.872102 7.234413 6.583382 10.630255 7.426641 28 C 6.122749 8.518884 7.933444 11.979823 8.807807 29 C 6.565253 8.951562 8.558273 12.997382 9.579113 30 C 5.852585 8.154458 7.944982 12.768299 9.093753 31 C 4.508964 6.789752 6.584485 11.503695 7.752559 32 H 7.061919 8.516973 7.751038 10.185381 8.072699 33 H 5.515825 7.240257 7.079807 11.542850 8.082547 34 H 2.491920 4.253092 3.245573 7.158131 3.854795 35 H 2.115619 4.249225 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673849 3.409577 40 H 3.770938 4.055947 2.686861 4.590596 2.152148 41 H 4.902846 7.163171 6.332194 9.902367 6.993503 42 H 7.629358 10.017665 9.636415 14.026530 10.653505 43 H 6.493650 8.696818 8.632103 13.639714 9.852288 44 H 3.085726 4.702781 4.656293 9.625831 5.809357 45 H 2.637747 3.936115 3.486971 7.938664 4.365465 46 H 2.766988 4.826324 4.181339 8.537346 5.060635 47 H 2.708763 4.544407 4.408676 9.406184 5.572383 48 H 3.437421 5.731244 5.398541 10.210172 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073877 9.123141 9.075179 7.947808 6.724441 27 C 8.782015 9.704687 9.461762 8.220612 7.116985 28 C 10.163065 11.090746 10.831127 9.572624 8.489509 29 C 10.892959 11.918255 11.787624 10.588483 9.427119 30 C 10.339117 11.458737 11.488432 10.386134 9.141881 31 C 8.975976 10.114888 10.198925 9.144989 7.872256 32 H 9.053387 9.629243 9.314264 8.361009 7.699293 33 H 9.091683 10.148122 10.313987 9.439599 8.297570 34 H 5.215730 6.099661 5.915438 4.758486 3.565490 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142402 1.084536 41 H 8.370150 9.180081 8.803833 7.506899 6.502191 42 H 11.972696 12.989646 12.834083 11.616249 10.474424 43 H 11.046463 12.216914 12.332403 11.280337 10.005756 44 H 6.799328 7.974233 8.296367 7.510670 6.251666 45 H 5.389519 6.443350 6.650233 5.853008 4.671574 46 H 6.403727 7.387322 7.278055 6.132523 4.910844 47 H 6.747079 7.898794 8.071278 7.124265 5.824658 48 H 7.806997 8.905296 8.910978 7.801744 6.526033 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128297 5.026615 5.588485 6.201412 6.276399 33 H 3.343482 4.180201 4.582296 4.319445 3.499373 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940005 5.002713 4.066438 36 H 7.256272 8.304997 9.582301 9.978379 9.131675 37 H 8.384837 9.229300 10.591901 11.206382 10.530418 38 H 10.111559 10.739034 12.125671 12.921169 12.414015 39 H 8.165601 8.256184 9.561241 10.672350 10.610100 40 H 5.882662 6.156905 7.513081 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884749 4.166888 5.139740 5.204243 4.243247 45 H 3.452383 4.429403 5.663514 6.124897 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330205 47 H 4.012334 4.694849 5.621118 5.981812 5.465589 48 H 2.673331 3.130688 3.898248 4.278014 3.953333 31 32 33 34 35 31 C 0.000000 32 H 5.765105 0.000000 33 H 2.923732 4.161780 0.000000 34 H 4.428957 5.334686 5.232328 0.000000 35 H 2.809102 7.021336 4.432177 3.504574 0.000000 36 H 7.770869 9.369041 8.079064 5.293840 5.189717 37 H 9.150066 9.530289 9.187147 5.767123 6.830590 38 H 11.056216 10.482759 10.976222 7.137428 8.952040 39 H 9.440855 8.336118 9.793503 5.012672 8.070629 40 H 7.102159 7.107985 7.730246 2.716207 5.607879 41 H 3.368908 4.894421 4.872140 3.168251 4.475991 42 H 3.388129 6.874992 5.084799 6.928549 6.007214 43 H 2.136695 6.994626 3.768590 6.552640 4.549415 44 H 2.963515 5.171015 2.558619 3.554025 2.463542 45 H 4.145789 4.704927 3.727213 2.415850 3.244857 46 H 4.338610 7.416753 6.383712 2.593184 3.061133 47 H 4.487504 8.574190 6.704171 3.870358 2.512361 48 H 3.169653 7.585872 5.750025 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237819 7.437201 5.490285 42 H 11.039705 12.288916 13.997011 11.662165 9.535603 43 H 9.619783 11.152344 13.138355 11.558965 9.227515 44 H 5.561331 6.821819 8.794899 8.040388 5.806821 45 H 4.831762 5.590715 7.306870 6.367440 4.283759 46 H 5.850437 6.833832 8.405836 6.368477 4.053226 47 H 5.452653 6.920063 8.816277 7.554338 5.194636 48 H 6.739175 8.085937 9.891296 8.070158 5.696598 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629421 6.213094 4.703859 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473684 6.490512 6.182860 4.678267 4.364261 47 H 4.832825 6.898156 6.074269 4.791021 4.919621 48 H 3.438911 5.178076 4.689218 4.427452 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418587 0.0696896 0.0645943 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 3124.7382028408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000011 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3124 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 0.000000233 0.000001739 2 9 -0.000001107 0.000000451 0.000001403 3 9 -0.000002932 0.000000291 -0.000001061 4 8 -0.000000599 -0.000000011 -0.000000443 5 7 0.000000001 -0.000000161 -0.000000078 6 7 0.000000077 -0.000000159 -0.000000972 7 7 -0.000000146 -0.000000058 -0.000000595 8 7 0.000000432 -0.000000028 0.000000302 9 7 0.000003190 -0.000000980 -0.000002170 10 6 0.000000012 -0.000000165 -0.000001182 11 6 -0.000000262 0.000000018 0.000000043 12 6 0.000000089 0.000000085 0.000000267 13 6 -0.000000589 0.000000196 0.000000222 14 6 -0.000000641 0.000000271 0.000000810 15 6 -0.000001222 0.000000365 0.000000767 16 6 0.000000182 0.000000124 0.000000909 17 6 0.000001315 0.000000015 0.000001279 18 6 0.000001137 -0.000000072 0.000000496 19 6 0.000002702 -0.000000704 -0.000001839 20 6 0.000001574 -0.000000279 -0.000000056 21 6 0.000002310 -0.000000384 0.000000145 22 6 0.000002799 -0.000000583 -0.000000466 23 6 0.000002442 -0.000000662 -0.000001129 24 6 0.000001661 -0.000000551 -0.000001233 25 6 0.000001300 -0.000000373 -0.000000782 26 6 -0.000001333 0.000000279 0.000000236 27 6 -0.000001844 0.000000215 -0.000000441 28 6 -0.000002504 0.000000336 -0.000000427 29 6 -0.000002713 0.000000487 0.000000142 30 6 -0.000002220 0.000000517 0.000000773 31 6 -0.000001509 0.000000402 0.000000790 32 1 0.000000054 -0.000000338 -0.000001709 33 1 -0.000000483 0.000000188 0.000000526 34 1 -0.000000133 -0.000000056 -0.000000459 35 1 -0.000000685 0.000000375 0.000001359 36 1 0.000001827 -0.000000008 0.000001556 37 1 0.000002559 -0.000000303 0.000000650 38 1 0.000003277 -0.000000605 -0.000000340 39 1 0.000001410 -0.000000593 -0.000001890 40 1 0.000000695 -0.000000286 -0.000000911 41 1 -0.000001679 0.000000108 -0.000000908 42 1 -0.000003223 0.000000568 0.000000120 43 1 -0.000002355 0.000000638 0.000001255 44 1 0.000000044 0.000000108 0.000000938 45 1 0.000000618 -0.000000019 0.000000193 46 1 -0.000001187 0.000000238 0.000000217 47 1 -0.000001212 0.000000429 0.000001194 48 1 -0.000001776 0.000000441 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 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 0.000000154 RMS 0.000000022 Search for a local minimum. Step number 60 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 60 DE= -3.82D-11 DEPred=-1.01D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00221 0.00323 0.00377 0.00619 Eigenvalues --- 0.00836 0.00994 0.01153 0.01288 0.01650 Eigenvalues --- 0.01685 0.01820 0.01934 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02158 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02243 0.02246 0.02258 0.02263 0.02403 Eigenvalues --- 0.02420 0.02579 0.03469 0.04272 0.04629 Eigenvalues --- 0.04892 0.05233 0.05418 0.05479 0.05617 Eigenvalues --- 0.05631 0.05907 0.06270 0.06913 0.07145 Eigenvalues --- 0.07506 0.08095 0.08531 0.09731 0.12575 Eigenvalues --- 0.15076 0.15679 0.15904 0.15927 0.15979 Eigenvalues --- 0.15993 0.15999 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16100 0.16177 0.16422 0.17142 Eigenvalues --- 0.19369 0.19528 0.20053 0.21793 0.22060 Eigenvalues --- 0.22503 0.22920 0.23411 0.23751 0.23871 Eigenvalues --- 0.24257 0.24666 0.24858 0.24987 0.25030 Eigenvalues --- 0.25057 0.25201 0.25762 0.25981 0.28116 Eigenvalues --- 0.29464 0.29828 0.30951 0.31858 0.31992 Eigenvalues --- 0.33272 0.33710 0.34446 0.34500 0.34550 Eigenvalues --- 0.34616 0.34768 0.35019 0.35259 0.35398 Eigenvalues --- 0.35436 0.35461 0.35493 0.35533 0.35638 Eigenvalues --- 0.35941 0.36025 0.36131 0.36783 0.38631 Eigenvalues --- 0.40391 0.41495 0.41730 0.42335 0.43136 Eigenvalues --- 0.43697 0.44639 0.45295 0.45800 0.46114 Eigenvalues --- 0.46273 0.46676 0.47015 0.47170 0.47778 Eigenvalues --- 0.48006 0.48913 0.49728 0.51355 0.52407 Eigenvalues --- 0.52544 0.53151 0.55115 0.55486 0.60098 Eigenvalues --- 0.63455 0.67916 1.22630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.25414427D-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= 1.67903841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001530 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 3.29310 0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 -0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 -0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13710 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 0.00000 0.00000 0.00002 0.00002 -1.34644 D15 2.80024 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76184 D17 1.66263 0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51227 0.00000 0.00000 0.00001 0.00001 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22392 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94723 D32 -0.82822 0.00000 0.00000 0.00002 0.00002 -0.82820 D33 -2.95487 0.00000 0.00000 0.00002 0.00002 -2.95486 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84282 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87419 D37 1.23783 0.00000 0.00000 0.00002 0.00002 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 -0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 -0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07522 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 -0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 -0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00007 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.260369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889985 8.119654 6.736500 2 9 0 -1.797671 10.945879 2.997548 3 9 0 2.390510 9.338953 -0.058563 4 8 0 1.183789 8.321248 4.467299 5 7 0 1.089593 11.288348 4.951492 6 7 0 2.380307 11.056161 5.306920 7 7 0 2.207931 12.979252 4.100040 8 7 0 -0.464176 7.306555 6.529533 9 7 0 3.547504 3.961793 12.095195 10 6 0 2.998399 12.101603 4.772847 11 6 0 1.013065 12.426446 4.230395 12 6 0 0.044741 10.325492 5.218953 13 6 0 0.056101 9.132835 4.226556 14 6 0 -1.258605 8.306154 4.409906 15 6 0 -1.273470 7.082552 3.494815 16 6 0 -1.413322 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795905 4.484093 11.367616 20 6 0 0.073525 6.373560 8.739150 21 6 0 -0.236119 6.214707 10.099588 22 6 0 0.649543 5.596020 10.963730 23 6 0 1.879978 5.119885 10.482093 24 6 0 2.202345 5.275837 9.125383 25 6 0 1.306842 5.895405 8.269762 26 6 0 0.171279 9.633479 2.796609 27 6 0 1.243891 9.246866 1.991606 28 6 0 1.344326 9.730050 0.695736 29 6 0 0.411943 10.598506 0.148766 30 6 0 -0.658586 10.996629 0.942512 31 6 0 -0.756389 10.512126 2.236407 32 1 0 4.065635 12.236332 4.884265 33 1 0 0.076007 12.806616 3.845971 34 1 0 1.023091 7.875888 5.318509 35 1 0 -2.099670 8.957345 4.151950 36 1 0 -2.712868 7.262609 9.018677 37 1 0 -1.176801 6.588296 10.491737 38 1 0 0.400916 5.480825 12.013242 39 1 0 3.152182 4.908321 8.751787 40 1 0 1.554221 6.010519 7.220109 41 1 0 1.994662 8.573240 2.384644 42 1 0 0.525786 10.954942 -0.868324 43 1 0 -1.413903 11.680528 0.572683 44 1 0 -0.909039 10.855422 5.176020 45 1 0 0.183124 9.947463 6.234662 46 1 0 -0.412209 6.443208 3.702364 47 1 0 -2.183657 6.497909 3.645907 48 1 0 -1.231979 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691559 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391096 3.503066 5.531110 3.007823 0.000000 6 N 6.200222 4.775025 5.633588 3.101027 1.358744 7 N 7.520331 4.625467 5.529836 4.783382 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556214 9 N 9.351186 12.653676 13.340401 9.098175 10.523888 10 C 7.374614 5.243059 5.598596 4.204433 2.082508 11 C 6.329520 3.407671 5.461238 4.115570 1.349483 12 C 3.972567 2.951948 5.859015 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041956 5.860881 2.443115 3.834167 15 C 3.767920 3.930312 5.580555 2.918598 5.039315 16 C 1.742633 4.195912 7.168958 2.970486 4.317482 17 C 1.712480 6.230261 9.542287 5.022859 5.970516 18 C 2.547479 6.286254 8.831757 4.135874 5.498201 19 C 8.184978 11.528818 12.421416 8.058353 9.506631 20 C 3.980181 7.574527 9.568789 4.824405 6.287598 21 C 4.688516 8.675332 10.947516 6.178699 7.348621 22 C 6.063535 9.903025 11.769939 7.065119 8.291155 23 C 6.766138 10.172793 11.365148 6.849172 8.322391 24 C 6.302846 9.257422 10.044360 5.657714 7.403369 25 C 4.991145 7.933570 9.077078 4.512048 6.335768 26 C 5.213995 2.374770 3.628187 2.353366 2.867999 27 C 6.393243 3.626246 2.350831 2.643754 3.598942 28 C 7.550735 4.080285 1.347747 4.029291 4.539234 29 C 7.774682 3.621964 2.354609 4.942811 4.899110 30 C 6.842984 2.350162 3.612067 4.793342 4.383281 31 C 5.525123 1.360788 4.067702 3.679825 3.373701 32 H 8.292072 6.293117 5.969287 4.879219 3.124103 33 H 6.254589 2.773595 5.712004 4.661732 2.134167 34 H 4.169207 4.771625 5.737882 0.974027 3.432785 35 H 2.829528 2.319076 6.167313 3.359339 4.030414 36 H 2.444223 7.117447 10.618472 6.084381 6.870754 37 H 4.402483 8.691195 11.471733 6.698460 7.610607 38 H 6.755549 10.769555 12.828566 8.100749 9.168964 39 H 7.133149 9.698681 9.891052 5.820609 7.707222 40 H 4.943004 7.309102 8.047168 3.613122 5.763504 41 H 6.557757 4.515181 2.590805 2.249104 3.844435 42 H 8.805663 4.510377 2.596985 5.986500 5.856560 43 H 7.269889 2.562607 4.511652 5.762013 5.059176 44 H 3.720709 2.354483 6.370836 3.362179 2.057271 45 H 3.610641 3.924193 6.696829 2.601822 2.065474 46 H 4.260966 4.763436 5.512272 2.580576 5.224090 47 H 3.561000 4.511518 6.535873 3.916496 5.947018 48 H 4.658547 3.647254 4.817546 3.286351 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862655 6.724737 0.000000 9 N 9.888027 12.125656 7.632667 0.000000 10 C 1.326734 1.359329 6.169916 10.962427 0.000000 11 C 2.214935 1.322987 5.803581 11.829151 2.083586 12 C 2.448772 3.601917 3.330254 10.002435 3.475296 13 C 3.204420 4.409230 2.984910 10.042163 4.215346 14 C 4.648533 5.826727 2.474496 10.051658 5.714827 15 C 5.694153 6.874411 3.148752 10.341541 6.713651 16 C 4.973407 6.488397 1.307174 8.894328 6.195685 17 C 6.467081 8.141609 2.311201 7.761575 7.735612 18 C 5.752767 7.664199 1.378963 6.862529 7.069664 19 C 8.949683 11.195137 6.480854 1.169218 10.077621 20 C 6.247255 8.349383 2.458050 5.398906 7.556251 21 C 7.297604 9.366271 3.740245 4.834654 8.572737 22 C 8.050353 10.200536 4.881435 3.514127 9.282607 23 C 7.891268 10.129551 5.089138 2.593052 9.087945 24 C 6.929969 9.197647 4.239409 3.515103 8.134455 25 C 6.046831 8.269186 2.855915 4.836668 7.321658 26 C 3.633937 4.128085 4.444445 11.403097 4.241434 27 C 3.944147 4.393811 5.222555 11.632761 4.354667 28 C 4.908651 4.784602 6.570936 12.964353 4.998305 29 C 5.539898 4.950363 7.233167 14.021229 5.507375 30 C 5.318503 4.702945 6.698450 13.840609 5.409803 31 C 4.422996 4.283344 5.365817 12.594683 4.801917 32 H 2.100422 2.148954 6.894113 10.987901 1.081461 33 H 3.241646 2.153940 6.143612 12.583000 3.145874 34 H 3.457790 5.378926 2.000670 8.222911 4.696410 35 H 5.080274 5.893544 3.324582 10.951769 6.021809 36 H 7.355855 9.004846 3.354755 7.717034 8.605900 37 H 7.713440 9.651659 4.089352 5.638143 8.974105 38 H 8.942992 11.050361 5.844035 3.495024 10.149135 39 H 7.089347 9.363242 4.875243 3.497223 8.221857 40 H 5.459048 7.663251 2.496104 5.651276 6.721313 41 H 3.854001 4.732971 4.983019 10.861471 4.377254 42 H 6.448499 5.622462 8.307770 15.036214 6.265098 43 H 6.099087 5.219828 7.451018 14.729654 6.106315 44 H 3.298064 3.922230 3.824181 10.735822 4.121115 45 H 2.630120 4.224713 2.735021 9.027355 3.834449 46 H 5.626019 7.052883 2.956510 9.606058 6.692953 47 H 6.660811 7.842200 3.453378 10.519912 7.715251 48 H 5.891702 6.772220 4.156458 11.299700 6.749560 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429821 1.551583 0.000000 14 C 4.708452 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395302 2.910388 2.514891 1.500274 2.483938 17 C 7.098259 4.665248 4.789989 3.907889 4.700733 18 C 6.752678 4.300407 4.266446 3.664361 4.344100 19 C 10.825867 8.916103 8.950534 8.913862 9.235410 20 C 7.605855 5.292483 5.289367 4.924616 5.460779 21 C 8.636757 6.387333 6.564553 6.147528 6.741830 22 C 9.598160 7.465665 7.632218 7.344281 7.854454 23 C 9.655108 7.626735 7.652584 7.541517 7.913176 24 C 8.746799 6.739025 6.594035 6.587618 6.859213 25 C 7.684874 5.525034 5.328491 5.224148 5.555848 26 C 3.250387 2.522428 1.519427 2.531617 3.013638 27 C 3.895534 3.607930 2.533545 3.604941 3.644311 28 C 4.458038 4.743729 3.805638 4.753714 4.657998 29 C 4.512473 5.090793 4.347780 5.118879 5.137956 30 C 3.955877 4.385549 3.843104 4.429616 4.712996 31 C 3.282008 3.093900 2.554070 3.137296 3.689571 32 H 3.127599 4.464405 5.112791 6.634670 7.549706 33 H 1.081845 2.835848 3.693495 4.727935 5.891460 34 H 4.678854 2.639629 1.925447 2.493357 3.037998 35 H 4.661538 2.758409 2.164188 1.094523 2.151576 36 H 7.967146 5.605672 5.842033 4.944152 5.711159 37 H 8.836510 6.577313 6.873661 6.320316 7.015023 38 H 10.449357 8.352246 8.607470 8.279324 8.827949 39 H 9.030006 7.175155 6.921701 7.060612 7.207595 40 H 7.098969 4.990205 4.577617 4.591206 4.798219 41 H 4.383780 3.860814 2.731997 3.841454 3.759697 42 H 5.329137 6.138611 5.431250 6.169266 6.104893 43 H 4.452574 5.054858 4.690676 5.112220 5.449767 44 H 2.656464 1.091955 2.190955 2.684753 4.146542 45 H 3.294123 1.092576 2.170771 2.846439 4.223286 46 H 6.173278 4.192967 2.779961 2.165080 1.092524 47 H 6.760785 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778673 27 C 4.872100 7.234411 6.583382 10.630255 7.426641 28 C 6.122747 8.518882 7.933443 11.979823 8.807807 29 C 6.565250 8.951558 8.558271 12.997381 9.579112 30 C 5.852583 8.154454 7.944979 12.768297 9.093751 31 C 4.508962 6.789748 6.584483 11.503692 7.752557 32 H 7.061931 8.516996 7.751069 10.185444 8.072742 33 H 5.515812 7.240229 7.079792 11.542849 8.082537 34 H 2.491921 4.253092 3.245573 7.158131 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332194 9.902368 6.993505 42 H 7.629355 10.017662 9.636414 14.026530 10.653504 43 H 6.493648 8.696813 8.632100 13.639711 9.852285 44 H 3.085710 4.702757 4.656273 9.625814 5.809339 45 H 2.637755 3.936118 3.486972 7.938655 4.365461 46 H 2.766987 4.826325 4.181338 8.537342 5.060633 47 H 2.708764 4.544411 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704687 9.461762 8.220613 7.116986 28 C 10.163064 11.090746 10.831128 9.572625 8.489510 29 C 10.892958 11.918254 11.787623 10.588484 9.427119 30 C 10.339114 11.458734 11.488430 10.386133 9.141881 31 C 8.975973 10.114885 10.198923 9.144988 7.872255 32 H 9.053433 9.629296 9.314322 8.361066 7.699343 33 H 9.091666 10.148110 10.313984 9.439604 8.297573 34 H 5.215730 6.099661 5.915438 4.758486 3.565490 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370150 9.180082 8.803834 7.506901 6.502193 42 H 11.972694 12.989645 12.834083 11.616250 10.474425 43 H 11.046460 12.216911 12.332400 11.280336 10.005754 44 H 6.799307 7.974214 8.296350 7.510655 6.251651 45 H 5.389516 6.443345 6.650225 5.853000 4.671568 46 H 6.403725 7.387319 7.278051 6.132518 4.910840 47 H 6.747081 7.898795 8.071277 7.124263 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128271 5.026591 5.588447 6.201362 6.276347 33 H 3.343507 4.180244 4.582344 4.319483 3.499393 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729709 3.991278 4.940000 5.002709 4.066435 36 H 7.256270 8.304995 9.582298 9.978375 9.131671 37 H 8.384835 9.229300 10.591900 11.206380 10.530415 38 H 10.111557 10.739034 12.125670 12.921167 12.414012 39 H 8.165601 8.256185 9.561243 10.672352 10.610100 40 H 5.882662 6.156906 7.513083 8.506369 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884758 4.166899 5.139753 5.204257 4.243260 45 H 3.452381 4.429401 5.663512 6.124896 5.460410 46 H 3.367295 3.678296 4.788378 5.529357 5.330209 47 H 4.012335 4.694844 5.621113 5.981809 5.465590 48 H 2.673332 3.130682 3.898242 4.278012 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765063 0.000000 33 H 2.923741 4.161780 0.000000 34 H 4.428956 5.334708 5.232343 0.000000 35 H 2.809101 7.021326 4.432164 3.504575 0.000000 36 H 7.770865 9.369065 8.079029 5.293840 5.189718 37 H 9.150063 9.530330 9.187123 5.767123 6.830592 38 H 11.056212 10.482812 10.976205 7.137427 8.952040 39 H 9.440854 8.336178 9.793516 5.012672 8.070629 40 H 7.102159 7.108031 7.730256 2.716207 5.607878 41 H 3.368908 4.894413 4.872185 3.168251 4.475987 42 H 3.388129 6.874937 5.084837 6.928549 6.007209 43 H 2.136695 6.994568 3.768596 6.552640 4.549412 44 H 2.963524 5.171016 2.558613 3.554020 2.463538 45 H 4.145790 4.704932 3.727207 2.415845 3.244869 46 H 4.338615 7.416755 6.383725 2.593180 3.061133 47 H 4.487507 8.574187 6.704170 3.870356 2.512361 48 H 3.169659 7.585856 5.750037 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237820 7.437203 5.490287 42 H 11.039700 12.288913 13.997010 11.662166 9.535604 43 H 9.619778 11.152339 13.138351 11.558965 9.227515 44 H 5.561305 6.821797 8.794878 8.040376 5.806809 45 H 4.831764 5.590714 7.306864 6.367431 4.283753 46 H 5.850439 6.833831 8.405834 6.368472 4.053221 47 H 5.452659 6.920066 8.816278 7.554335 5.194632 48 H 6.739177 8.085938 9.891295 8.070153 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629430 6.213109 4.703870 0.000000 45 H 4.471332 7.182259 6.132864 1.771421 0.000000 46 H 3.473680 6.490514 6.182865 4.678263 4.364260 47 H 4.832819 6.898153 6.074271 4.791015 4.919627 48 H 3.438902 5.178074 4.689223 4.427454 4.788094 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418591 0.0696895 0.0645943 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 3124.7385576868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2056 1015. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 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 0.000000656 0.000000210 0.000001702 2 9 -0.000001058 0.000000402 0.000001354 3 9 -0.000002888 0.000000275 -0.000001108 4 8 -0.000000600 -0.000000012 -0.000000445 5 7 0.000000077 0.000000011 -0.000000128 6 7 -0.000000060 -0.000000174 -0.000001048 7 7 -0.000000072 -0.000000002 -0.000000688 8 7 0.000000389 0.000000051 0.000000275 9 7 0.000003196 -0.000000916 -0.000002159 10 6 0.000000070 -0.000000228 -0.000001000 11 6 -0.000000487 -0.000000216 0.000000114 12 6 0.000000159 0.000000119 0.000000371 13 6 -0.000000648 0.000000204 0.000000137 14 6 -0.000000582 0.000000274 0.000000894 15 6 -0.000001235 0.000000356 0.000000755 16 6 0.000000220 0.000000136 0.000000916 17 6 0.000001332 0.000000031 0.000001292 18 6 0.000001173 -0.000000133 0.000000506 19 6 0.000002705 -0.000000840 -0.000001846 20 6 0.000001590 -0.000000287 -0.000000055 21 6 0.000002311 -0.000000374 0.000000104 22 6 0.000002761 -0.000000547 -0.000000481 23 6 0.000002474 -0.000000628 -0.000001105 24 6 0.000001639 -0.000000525 -0.000001284 25 6 0.000001275 -0.000000379 -0.000000768 26 6 -0.000001336 0.000000276 0.000000111 27 6 -0.000001915 0.000000230 -0.000000340 28 6 -0.000002522 0.000000338 -0.000000409 29 6 -0.000002685 0.000000501 0.000000098 30 6 -0.000002280 0.000000520 0.000000893 31 6 -0.000001532 0.000000375 0.000000811 32 1 0.000000092 -0.000000322 -0.000001710 33 1 -0.000000424 0.000000249 0.000000511 34 1 -0.000000140 -0.000000061 -0.000000458 35 1 -0.000000653 0.000000362 0.000001391 36 1 0.000001815 -0.000000007 0.000001579 37 1 0.000002548 -0.000000304 0.000000653 38 1 0.000003271 -0.000000610 -0.000000322 39 1 0.000001421 -0.000000594 -0.000001890 40 1 0.000000702 -0.000000291 -0.000000897 41 1 -0.000001686 0.000000118 -0.000000917 42 1 -0.000003216 0.000000570 0.000000104 43 1 -0.000002355 0.000000645 0.000001237 44 1 0.000000126 0.000000150 0.000000881 45 1 0.000000551 -0.000000060 0.000000198 46 1 -0.000001193 0.000000244 0.000000213 47 1 -0.000001210 0.000000430 0.000001194 48 1 -0.000001777 0.000000433 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 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 0.000000250 RMS 0.000000039 Search for a local minimum. Step number 61 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 61 DE= 1.23D-11 DEPred=-4.26D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00168 0.00222 0.00324 0.00378 0.00622 Eigenvalues --- 0.00836 0.00989 0.01154 0.01288 0.01649 Eigenvalues --- 0.01685 0.01820 0.01936 0.02047 0.02051 Eigenvalues --- 0.02100 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02243 0.02246 0.02258 0.02262 0.02403 Eigenvalues --- 0.02418 0.02575 0.03479 0.04275 0.04629 Eigenvalues --- 0.04889 0.05232 0.05401 0.05474 0.05617 Eigenvalues --- 0.05631 0.05910 0.06319 0.06897 0.07137 Eigenvalues --- 0.07507 0.08083 0.08528 0.09733 0.12579 Eigenvalues --- 0.15074 0.15674 0.15909 0.15930 0.15979 Eigenvalues --- 0.15994 0.15999 0.16002 0.16006 0.16016 Eigenvalues --- 0.16023 0.16100 0.16177 0.16421 0.17135 Eigenvalues --- 0.19364 0.19548 0.20107 0.21804 0.22058 Eigenvalues --- 0.22500 0.22921 0.23409 0.23749 0.23856 Eigenvalues --- 0.24252 0.24666 0.24855 0.24987 0.25030 Eigenvalues --- 0.25053 0.25177 0.25756 0.25990 0.28127 Eigenvalues --- 0.29467 0.29839 0.30959 0.31846 0.32015 Eigenvalues --- 0.33272 0.33706 0.34447 0.34504 0.34551 Eigenvalues --- 0.34615 0.34761 0.35019 0.35260 0.35398 Eigenvalues --- 0.35435 0.35461 0.35494 0.35535 0.35641 Eigenvalues --- 0.35940 0.36030 0.36135 0.36784 0.38651 Eigenvalues --- 0.40398 0.41495 0.41732 0.42335 0.43134 Eigenvalues --- 0.43698 0.44656 0.45293 0.45796 0.46066 Eigenvalues --- 0.46261 0.46677 0.47015 0.47176 0.47781 Eigenvalues --- 0.48006 0.48916 0.49735 0.51487 0.52376 Eigenvalues --- 0.52519 0.53219 0.55113 0.55490 0.60057 Eigenvalues --- 0.63426 0.67793 1.22633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.45883948D-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= 1.67822429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13531 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76184 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51226 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00001 -0.00001 1.22391 D31 -2.94723 -0.00000 0.00000 -0.00001 -0.00001 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00001 -0.00001 -0.82821 D33 -2.95486 0.00000 0.00000 -0.00001 -0.00001 -2.95487 D34 -0.84282 -0.00000 0.00000 -0.00001 -0.00001 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00001 -0.00001 1.27619 D36 -0.87419 -0.00000 0.00000 -0.00001 -0.00001 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00001 -0.00001 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.408312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119645 6.736498 2 9 0 -1.797683 10.945872 2.997541 3 9 0 2.390509 9.338960 -0.058562 4 8 0 1.183783 8.321252 4.467297 5 7 0 1.089595 11.288343 4.951498 6 7 0 2.380302 11.056150 5.306950 7 7 0 2.207960 12.979234 4.100054 8 7 0 -0.464178 7.306558 6.529531 9 7 0 3.547514 3.961808 12.095193 10 6 0 2.998410 12.101585 4.772881 11 6 0 1.013087 12.426436 4.230392 12 6 0 0.044733 10.325495 5.218949 13 6 0 0.056095 9.132837 4.226553 14 6 0 -1.258610 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494814 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156259 7.391110 8.101586 18 6 0 -0.861794 7.022198 7.818942 19 6 0 2.795912 4.484104 11.367613 20 6 0 0.073527 6.373563 8.739148 21 6 0 -0.236117 6.214709 10.099585 22 6 0 0.649547 5.596024 10.963728 23 6 0 1.879984 5.119893 10.482090 24 6 0 2.202350 5.275846 9.125380 25 6 0 1.306845 5.895411 8.269759 26 6 0 0.171272 9.633480 2.796606 27 6 0 1.243887 9.246870 1.991605 28 6 0 1.344323 9.730053 0.695734 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658595 10.996626 0.942507 31 6 0 -0.756398 10.512123 2.236402 32 1 0 4.065645 12.236308 4.884318 33 1 0 0.076039 12.806610 3.845948 34 1 0 1.023087 7.875893 5.318508 35 1 0 -2.099676 8.957344 4.151950 36 1 0 -2.712870 7.262600 9.018674 37 1 0 -1.176800 6.588296 10.491735 38 1 0 0.400921 5.480829 12.013239 39 1 0 3.152188 4.908333 8.751784 40 1 0 1.554224 6.010526 7.220107 41 1 0 1.994660 8.573247 2.384644 42 1 0 0.525781 10.954942 -0.868327 43 1 0 -1.413913 11.680522 0.572677 44 1 0 -0.909042 10.855432 5.176006 45 1 0 0.183104 9.947467 6.234660 46 1 0 -0.412212 6.443210 3.702361 47 1 0 -2.183660 6.497908 3.645906 48 1 0 -1.231985 7.385325 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391101 3.503085 5.531109 3.007815 0.000000 6 N 6.200213 4.775048 5.633610 3.101022 1.358743 7 N 7.520341 4.625502 5.529829 4.783367 2.198820 8 N 2.566809 5.243835 7.462095 2.828107 4.556206 9 N 9.351185 12.653677 13.340396 9.098173 10.523871 10 C 7.374611 5.243092 5.598615 4.204422 2.082509 11 C 6.329536 3.407700 5.461220 4.115555 1.349483 12 C 3.972572 2.951952 5.859013 2.424748 1.445802 13 C 4.000724 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041954 5.860883 2.443115 3.834168 15 C 3.767917 3.930306 5.580558 2.918599 5.039315 16 C 1.742633 4.195912 7.168959 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022858 5.970515 18 C 2.547479 6.286256 8.831757 4.135873 5.498195 19 C 8.184978 11.528819 12.421411 8.058351 9.506615 20 C 3.980181 7.574529 9.568787 4.824403 6.287587 21 C 4.688515 8.675335 10.947514 6.178698 7.348611 22 C 6.063535 9.903027 11.769936 7.065117 8.291143 23 C 6.766138 10.172795 11.365145 6.849170 8.322376 24 C 6.302846 9.257422 10.044356 5.657712 7.403353 25 C 4.991145 7.933570 9.077075 4.512047 6.335754 26 C 5.213997 2.374770 3.628187 2.353365 2.868004 27 C 6.393245 3.626246 2.350832 2.643754 3.598942 28 C 7.550738 4.080285 1.347747 4.029290 4.539237 29 C 7.774686 3.621964 2.354609 4.942810 4.899119 30 C 6.842987 2.350161 3.612067 4.793342 4.383294 31 C 5.525126 1.360788 4.067702 3.679825 3.373715 32 H 8.292064 6.293152 5.969318 4.879210 3.124103 33 H 6.254618 2.773621 5.711968 4.661717 2.134168 34 H 4.169206 4.771625 5.737882 0.974027 3.432774 35 H 2.829528 2.319074 6.167317 3.359339 4.030420 36 H 2.444223 7.117451 10.618473 6.084380 6.870755 37 H 4.402483 8.691198 11.471731 6.698458 7.610599 38 H 6.755549 10.769558 12.828563 8.100748 9.168952 39 H 7.133149 9.698682 9.891047 5.820607 7.707204 40 H 4.943004 7.309102 8.047165 3.613120 5.763490 41 H 6.557758 4.515181 2.590805 2.249104 3.844428 42 H 8.805667 4.510377 2.596985 5.986500 5.856569 43 H 7.269893 2.562607 4.511652 5.762013 5.059193 44 H 3.720729 2.354479 6.370826 3.362180 2.057271 45 H 3.610634 3.924191 6.696832 2.601827 2.065473 46 H 4.260963 4.763430 5.512273 2.580576 5.224087 47 H 3.560995 4.511512 6.535877 3.916497 5.947019 48 H 4.658544 3.647247 4.817551 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862634 6.724725 0.000000 9 N 9.887988 12.125618 7.632667 0.000000 10 C 1.326734 1.359329 6.169896 10.962378 0.000000 11 C 2.214935 1.322987 5.803577 11.829131 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204423 4.409229 2.984909 10.042162 4.215348 14 C 4.648532 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713653 16 C 4.973395 6.488397 1.307174 8.894328 6.195676 17 C 6.467062 8.141609 2.311201 7.761574 7.735597 18 C 5.752743 7.664189 1.378963 6.862529 7.069641 19 C 8.949645 11.195103 6.480854 1.169218 10.077574 20 C 6.247224 8.349364 2.458050 5.398906 7.556219 21 C 7.297571 9.366252 3.740245 4.834654 8.572704 22 C 8.050318 10.200512 4.881435 3.514127 9.282567 23 C 7.891232 10.129521 5.089138 2.593051 9.087902 24 C 6.929934 9.197615 4.239409 3.515103 8.134413 25 C 6.046799 8.269160 2.855915 4.836668 7.321622 26 C 3.633955 4.128093 4.444445 11.403095 4.241452 27 C 3.944166 4.393806 5.222554 11.632758 4.354681 28 C 4.908675 4.784604 6.570935 12.964349 4.998329 29 C 5.539927 4.950381 7.233167 14.021227 5.507410 30 C 5.318533 4.702975 6.698450 13.840607 5.409842 31 C 4.423021 4.283370 5.365817 12.594683 4.801948 32 H 2.100422 2.148954 6.894088 10.987835 1.081461 33 H 3.241646 2.153940 6.143617 12.582992 3.145874 34 H 3.457774 5.378908 2.000668 8.222910 4.696391 35 H 5.080276 5.893557 3.324582 10.951769 6.021818 36 H 7.355835 9.004848 3.354755 7.717033 8.605885 37 H 7.713410 9.651646 4.089351 5.638143 8.974075 38 H 8.942956 11.050338 5.844034 3.495024 10.149095 39 H 7.089312 9.363205 4.875243 3.497223 8.221812 40 H 5.459019 7.663223 2.496104 5.651276 6.721278 41 H 3.854011 4.732954 4.983018 10.861467 4.377255 42 H 6.448530 5.622482 8.307769 15.036211 6.265136 43 H 6.099119 5.219867 7.451018 14.729653 6.106359 44 H 3.298062 3.922232 3.824192 10.735832 4.121115 45 H 2.630114 4.224712 2.735018 9.027359 3.834445 46 H 5.626016 7.052877 2.956512 9.606061 6.692950 47 H 6.660810 7.842204 3.453379 10.519915 7.715253 48 H 5.891710 6.772226 4.156459 11.299703 6.749570 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708456 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395306 2.910389 2.514892 1.500274 2.483938 17 C 7.098268 4.665253 4.789990 3.907889 4.700731 18 C 6.752678 4.300410 4.266447 3.664361 4.344100 19 C 10.825850 8.916104 8.950533 8.913862 9.235411 20 C 7.605848 5.292485 5.289367 4.924616 5.460780 21 C 8.636753 6.387335 6.564553 6.147528 6.741830 22 C 9.598151 7.465667 7.632218 7.344281 7.854455 23 C 9.655093 7.626736 7.652583 7.541517 7.913177 24 C 8.746782 6.739026 6.594034 6.587619 6.859215 25 C 7.684860 5.525035 5.328491 5.224148 5.555849 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895520 3.607928 2.533544 3.604942 3.644313 28 C 4.458026 4.743727 3.805638 4.753715 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137956 30 C 3.955890 4.385549 3.843104 4.429616 4.712994 31 C 3.282022 3.093901 2.554070 3.137296 3.689568 32 H 3.127599 4.464405 5.112795 6.634671 7.549709 33 H 1.081845 2.835850 3.693490 4.727942 5.891461 34 H 4.678840 2.639628 1.925447 2.493357 3.038000 35 H 4.661550 2.758408 2.164188 1.094523 2.151575 36 H 7.967158 5.605677 5.842035 4.944152 5.711157 37 H 8.836510 6.577315 6.873661 6.320316 7.015023 38 H 10.449350 8.352247 8.607470 8.279324 8.827950 39 H 9.029985 7.175155 6.921701 7.060613 7.207598 40 H 7.098952 4.990205 4.577617 4.591207 4.798221 41 H 4.383758 3.860812 2.731997 3.841456 3.759701 42 H 5.329137 6.138610 5.431251 6.169267 6.104893 43 H 4.452595 5.054858 4.690676 5.112220 5.449764 44 H 2.656468 1.091955 2.190955 2.684758 4.146545 45 H 3.294124 1.092576 2.170771 2.846433 4.223282 46 H 6.173273 4.192967 2.779961 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337648 6.778673 27 C 4.872101 7.234412 6.583381 10.630252 7.426639 28 C 6.122747 8.518883 7.933443 11.979820 8.807806 29 C 6.565251 8.951560 8.558272 12.997379 9.579112 30 C 5.852584 8.154456 7.944980 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503692 7.752558 32 H 7.061919 8.516974 7.751039 10.185382 8.072701 33 H 5.515825 7.240252 7.079804 11.542845 8.082543 34 H 2.491920 4.253091 3.245572 7.158129 3.854794 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332193 9.902365 6.993502 42 H 7.629356 10.017664 9.636414 14.026528 10.653504 43 H 6.493649 8.696816 8.632101 13.639711 9.852286 44 H 3.085723 4.702776 4.656289 9.625825 5.809353 45 H 2.637748 3.936114 3.486970 7.938659 4.365462 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408677 9.406185 5.572384 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724439 27 C 8.782013 9.704685 9.461760 8.220610 7.116984 28 C 10.163063 11.090744 10.831125 9.572622 8.489508 29 C 10.892958 11.918253 11.787622 10.588482 9.427118 30 C 10.339115 11.458734 11.488430 10.386132 9.141880 31 C 8.975974 10.114886 10.198923 9.144987 7.872255 32 H 9.053387 9.629242 9.314265 8.361011 7.699296 33 H 9.091676 10.148115 10.313982 9.439598 8.297570 34 H 5.215728 6.099659 5.915436 4.758485 3.565489 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370148 9.180079 8.803831 7.506897 6.502190 42 H 11.972694 12.989644 12.834081 11.616247 10.474423 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799322 7.974227 8.296362 7.510666 6.251662 45 H 5.389515 6.443346 6.650228 5.853004 4.671572 46 H 6.403726 7.387321 7.278054 6.132521 4.910842 47 H 6.747081 7.898796 8.071279 7.124265 5.824658 48 H 7.806997 8.905295 8.910977 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128293 5.026613 5.588482 6.201408 6.276394 33 H 3.343493 4.180216 4.582313 4.319461 3.499386 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991281 4.940003 5.002712 4.066436 36 H 7.256271 8.304996 9.582300 9.978378 9.131674 37 H 8.384835 9.229299 10.591899 11.206380 10.530416 38 H 10.111556 10.739032 12.125668 12.921167 12.414012 39 H 8.165600 8.256182 9.561240 10.672349 10.610098 40 H 5.882661 6.156904 7.513080 8.506367 8.316610 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884751 4.166891 5.139743 5.204246 4.243250 45 H 3.452382 4.429403 5.663515 6.124898 5.460410 46 H 3.367294 3.678296 4.788378 5.529355 5.330206 47 H 4.012334 4.694847 5.621116 5.981810 5.465588 48 H 2.673331 3.130685 3.898245 4.278012 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765099 0.000000 33 H 2.923741 4.161780 0.000000 34 H 4.428956 5.334688 5.232333 0.000000 35 H 2.809102 7.021335 4.432180 3.504574 0.000000 36 H 7.770868 9.369041 8.079056 5.293839 5.189718 37 H 9.150064 9.530288 9.187139 5.767121 6.830591 38 H 11.056213 10.482758 10.976213 7.137426 8.952040 39 H 9.440853 8.336121 9.793504 5.012671 8.070629 40 H 7.102158 7.107988 7.730248 2.716206 5.607879 41 H 3.368908 4.894421 4.872154 3.168251 4.475990 42 H 3.388129 6.874988 5.084814 6.928549 6.007212 43 H 2.136695 6.994620 3.768599 6.552640 4.549414 44 H 2.963516 5.171016 2.558619 3.554024 2.463542 45 H 4.145789 4.704927 3.727212 2.415849 3.244859 46 H 4.338612 7.416752 6.383719 2.593183 3.061133 47 H 4.487505 8.574188 6.704176 3.870357 2.512361 48 H 3.169655 7.585869 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928780 10.237817 7.437200 5.490284 42 H 11.039703 12.288914 13.997009 11.662163 9.535602 43 H 9.619782 11.152341 13.138352 11.558963 9.227514 44 H 5.561325 6.821813 8.794892 8.040384 5.806818 45 H 4.831761 5.590712 7.306865 6.367437 4.283757 46 H 5.850437 6.833831 8.405835 6.368475 4.053224 47 H 5.452655 6.920066 8.816279 7.554338 5.194634 48 H 6.739176 8.085938 9.891296 8.070155 5.696596 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629423 6.213097 4.703861 0.000000 45 H 4.471335 7.182260 6.132862 1.771421 0.000000 46 H 3.473682 6.490512 6.182861 4.678266 4.364260 47 H 4.832823 6.898154 6.074269 4.791020 4.919622 48 H 3.438908 5.178075 4.689219 4.427453 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418586 0.0696896 0.0645943 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 3124.7383537500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000006 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 0.000000241 0.000001763 2 9 -0.000001146 0.000000524 0.000001439 3 9 -0.000003029 0.000000322 -0.000000990 4 8 -0.000000526 0.000000002 -0.000000528 5 7 0.000000030 -0.000000006 -0.000000240 6 7 0.000000439 -0.000000258 -0.000000691 7 7 -0.000000562 -0.000000133 -0.000000556 8 7 0.000000541 -0.000000080 0.000000378 9 7 0.000003145 -0.000000991 -0.000002205 10 6 -0.000000082 -0.000000255 -0.000001252 11 6 -0.000000103 0.000000347 -0.000000154 12 6 -0.000000065 -0.000000022 0.000000316 13 6 -0.000000597 0.000000027 0.000000276 14 6 -0.000000599 0.000000272 0.000000846 15 6 -0.000001229 0.000000333 0.000000737 16 6 0.000000046 0.000000177 0.000000890 17 6 0.000001337 0.000000015 0.000001231 18 6 0.000001101 -0.000000063 0.000000535 19 6 0.000002855 -0.000000728 -0.000001700 20 6 0.000001564 -0.000000256 -0.000000067 21 6 0.000002299 -0.000000378 0.000000132 22 6 0.000002725 -0.000000550 -0.000000447 23 6 0.000002388 -0.000000668 -0.000001166 24 6 0.000001677 -0.000000552 -0.000001310 25 6 0.000001295 -0.000000359 -0.000000791 26 6 -0.000001315 0.000000241 0.000000247 27 6 -0.000001730 0.000000218 -0.000000534 28 6 -0.000002456 0.000000335 -0.000000488 29 6 -0.000002700 0.000000463 0.000000204 30 6 -0.000002167 0.000000537 0.000000648 31 6 -0.000001634 0.000000474 0.000000749 32 1 0.000000065 -0.000000357 -0.000001709 33 1 -0.000000405 0.000000098 0.000000569 34 1 -0.000000164 -0.000000057 -0.000000408 35 1 -0.000000692 0.000000390 0.000001368 36 1 0.000001824 -0.000000012 0.000001539 37 1 0.000002565 -0.000000312 0.000000645 38 1 0.000003278 -0.000000614 -0.000000325 39 1 0.000001426 -0.000000602 -0.000001890 40 1 0.000000702 -0.000000294 -0.000000916 41 1 -0.000001689 0.000000107 -0.000000902 42 1 -0.000003228 0.000000559 0.000000142 43 1 -0.000002352 0.000000629 0.000001268 44 1 0.000000065 0.000000163 0.000000911 45 1 0.000000599 -0.000000069 0.000000264 46 1 -0.000001175 0.000000242 0.000000223 47 1 -0.000001211 0.000000441 0.000001200 48 1 -0.000001778 0.000000459 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 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 0.000000313 RMS 0.000000046 Search for a local minimum. Step number 62 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 62 DE= -7.73D-12 DEPred=-3.41D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00174 0.00220 0.00323 0.00376 0.00619 Eigenvalues --- 0.00836 0.00989 0.01151 0.01288 0.01650 Eigenvalues --- 0.01686 0.01820 0.01935 0.02047 0.02050 Eigenvalues --- 0.02101 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02243 0.02246 0.02257 0.02261 0.02403 Eigenvalues --- 0.02422 0.02580 0.03469 0.04264 0.04632 Eigenvalues --- 0.04895 0.05232 0.05417 0.05468 0.05617 Eigenvalues --- 0.05631 0.05906 0.06269 0.06924 0.07139 Eigenvalues --- 0.07506 0.08078 0.08541 0.09736 0.12574 Eigenvalues --- 0.15061 0.15680 0.15906 0.15929 0.15978 Eigenvalues --- 0.15994 0.15999 0.16002 0.16006 0.16016 Eigenvalues --- 0.16023 0.16101 0.16175 0.16432 0.17137 Eigenvalues --- 0.19387 0.19549 0.20033 0.21771 0.22060 Eigenvalues --- 0.22500 0.22920 0.23412 0.23750 0.23892 Eigenvalues --- 0.24248 0.24666 0.24855 0.24985 0.25030 Eigenvalues --- 0.25053 0.25183 0.25767 0.25971 0.28133 Eigenvalues --- 0.29458 0.29828 0.30958 0.31863 0.32006 Eigenvalues --- 0.33245 0.33707 0.34447 0.34505 0.34551 Eigenvalues --- 0.34614 0.34771 0.35026 0.35260 0.35397 Eigenvalues --- 0.35434 0.35461 0.35493 0.35535 0.35630 Eigenvalues --- 0.35941 0.36030 0.36128 0.36789 0.38661 Eigenvalues --- 0.40401 0.41497 0.41748 0.42335 0.43142 Eigenvalues --- 0.43713 0.44655 0.45301 0.45800 0.46112 Eigenvalues --- 0.46254 0.46676 0.47017 0.47178 0.47784 Eigenvalues --- 0.48007 0.48912 0.49742 0.51423 0.52418 Eigenvalues --- 0.52594 0.53245 0.55118 0.55475 0.60061 Eigenvalues --- 0.63513 0.67850 1.22644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.18638630D-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= 1.73528600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 -0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00002 0.00002 -0.82820 D33 -2.95487 -0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23785 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.019261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889983 8.119657 6.736501 2 9 0 -1.797666 10.945881 2.997550 3 9 0 2.390511 9.338951 -0.058563 4 8 0 1.183791 8.321247 4.467300 5 7 0 1.089591 11.288351 4.951490 6 7 0 2.380309 11.056166 5.306910 7 7 0 2.207920 12.979260 4.100035 8 7 0 -0.464176 7.306555 6.529533 9 7 0 3.547500 3.961786 12.095196 10 6 0 2.998395 12.101611 4.772835 11 6 0 1.013056 12.426450 4.230397 12 6 0 0.044744 10.325491 5.218954 13 6 0 0.056104 9.132834 4.226557 14 6 0 -1.258603 8.306154 4.409906 15 6 0 -1.273468 7.082552 3.494816 16 6 0 -1.413320 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795901 4.484089 11.367617 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236119 6.214708 10.099589 22 6 0 0.649541 5.596019 10.963731 23 6 0 1.879976 5.119881 10.482094 24 6 0 2.202342 5.275832 9.125383 25 6 0 1.306840 5.895400 8.269762 26 6 0 0.171281 9.633478 2.796610 27 6 0 1.243892 9.246865 1.991606 28 6 0 1.344328 9.730048 0.695736 29 6 0 0.411945 10.598505 0.148766 30 6 0 -0.658584 10.996630 0.942514 31 6 0 -0.756386 10.512126 2.236409 32 1 0 4.065631 12.236342 4.884246 33 1 0 0.075994 12.806619 3.845980 34 1 0 1.023093 7.875886 5.318510 35 1 0 -2.099667 8.957345 4.151950 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176801 6.588299 10.491738 38 1 0 0.400915 5.480826 12.013243 39 1 0 3.152179 4.908313 8.751787 40 1 0 1.554219 6.010514 7.220110 41 1 0 1.994664 8.573237 2.384643 42 1 0 0.525788 10.954941 -0.868323 43 1 0 -1.413900 11.680530 0.572685 44 1 0 -0.909037 10.855419 5.176025 45 1 0 0.183131 9.947462 6.234663 46 1 0 -0.412207 6.443207 3.702366 47 1 0 -2.183655 6.497909 3.645908 48 1 0 -1.231976 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503059 5.531111 3.007826 0.000000 6 N 6.200225 4.775016 5.633580 3.101029 1.358744 7 N 7.520327 4.625454 5.529840 4.783389 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556217 9 N 9.351186 12.653676 13.340404 9.098176 10.523896 10 C 7.374614 5.243048 5.598591 4.204437 2.082508 11 C 6.329514 3.407661 5.461246 4.115576 1.349483 12 C 3.972565 2.951947 5.859016 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860880 2.443115 3.834166 15 C 3.767921 3.930314 5.580554 2.918597 5.039315 16 C 1.742633 4.195912 7.168958 2.970486 4.317482 17 C 1.712480 6.230260 9.542286 5.022859 5.970517 18 C 2.547479 6.286253 8.831758 4.135875 5.498204 19 C 8.184978 11.528818 12.421418 8.058354 9.506638 20 C 3.980181 7.574527 9.568790 4.824406 6.287602 21 C 4.688516 8.675331 10.947517 6.178700 7.348624 22 C 6.063535 9.903024 11.769940 7.065119 8.291160 23 C 6.766138 10.172793 11.365150 6.849173 8.322398 24 C 6.302846 9.257422 10.044362 5.657715 7.403377 25 C 4.991145 7.933570 9.077080 4.512050 6.335775 26 C 5.213994 2.374770 3.628187 2.353366 2.867997 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539234 29 C 7.774681 3.621964 2.354609 4.942811 4.899107 30 C 6.842982 2.350162 3.612067 4.793342 4.383276 31 C 5.525122 1.360788 4.067702 3.679825 3.373696 32 H 8.292075 6.293104 5.969277 4.879222 3.124103 33 H 6.254578 2.773586 5.712019 4.661739 2.134167 34 H 4.169207 4.771625 5.737883 0.974027 3.432789 35 H 2.829528 2.319077 6.167312 3.359339 4.030412 36 H 2.444223 7.117446 10.618472 6.084381 6.870755 37 H 4.402483 8.691194 11.471733 6.698459 7.610609 38 H 6.755549 10.769554 12.828567 8.100750 9.168968 39 H 7.133149 9.698682 9.891055 5.820610 7.707231 40 H 4.943004 7.309103 8.047170 3.613124 5.763513 41 H 6.557757 4.515181 2.590805 2.249105 3.844438 42 H 8.805662 4.510377 2.596984 5.986500 5.856558 43 H 7.269887 2.562607 4.511652 5.762013 5.059170 44 H 3.720703 2.354484 6.370840 3.362179 2.057271 45 H 3.610643 3.924194 6.696828 2.601820 2.065475 46 H 4.260966 4.763437 5.512272 2.580575 5.224091 47 H 3.561001 4.511520 6.535872 3.916496 5.947018 48 H 4.658548 3.647257 4.817544 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862662 6.724741 0.000000 9 N 9.888042 12.125671 7.632667 0.000000 10 C 1.326734 1.359330 6.169923 10.962447 0.000000 11 C 2.214936 1.322987 5.803583 11.829159 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204418 4.409230 2.984910 10.042164 4.215345 14 C 4.648533 5.826725 2.474496 10.051658 5.714827 15 C 5.694153 6.874411 3.148752 10.341539 6.713650 16 C 4.973411 6.488397 1.307174 8.894328 6.195687 17 C 6.467088 8.141609 2.311201 7.761575 7.735617 18 C 5.752776 7.664202 1.378963 6.862529 7.069672 19 C 8.949698 11.195151 6.480854 1.169218 10.077639 20 C 6.247266 8.349390 2.458050 5.398906 7.556263 21 C 7.297615 9.366277 3.740245 4.834654 8.572749 22 C 8.050366 10.200545 4.881435 3.514127 9.282621 23 C 7.891283 10.129564 5.089138 2.593051 9.087962 24 C 6.929984 9.197661 4.239409 3.515103 8.134473 25 C 6.046845 8.269198 2.855915 4.836668 7.321674 26 C 3.633930 4.128083 4.444445 11.403098 4.241428 27 C 3.944141 4.393813 5.222555 11.632763 4.354663 28 C 4.908642 4.784603 6.570936 12.964355 4.998298 29 C 5.539887 4.950358 7.233167 14.021231 5.507364 30 C 5.318492 4.702936 6.698450 13.840609 5.409790 31 C 4.422987 4.283336 5.365817 12.594684 4.801906 32 H 2.100421 2.148954 6.894122 10.987926 1.081461 33 H 3.241646 2.153940 6.143610 12.583003 3.145874 34 H 3.457795 5.378933 2.000671 8.222912 4.696417 35 H 5.080272 5.893539 3.324582 10.951769 6.021806 36 H 7.355862 9.004846 3.354755 7.717033 8.605905 37 H 7.713450 9.651662 4.089351 5.638143 8.974114 38 H 8.943004 11.050368 5.844034 3.495024 10.149148 39 H 7.089363 9.363258 4.875243 3.497223 8.221877 40 H 5.459063 7.663264 2.496104 5.651276 6.721329 41 H 3.853998 4.732978 4.983020 10.861474 4.377254 42 H 6.448488 5.622457 8.307770 15.036216 6.265086 43 H 6.099076 5.219816 7.451018 14.729655 6.106301 44 H 3.298064 3.922229 3.824177 10.735820 4.121114 45 H 2.630122 4.224714 2.735022 9.027355 3.834451 46 H 5.626020 7.052886 2.956509 9.606057 6.692955 47 H 6.660811 7.842199 3.453377 10.519910 7.715250 48 H 5.891699 6.772218 4.156458 11.299699 6.749557 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708450 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910387 2.514891 1.500274 2.483938 17 C 7.098256 4.665247 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825875 8.916104 8.950534 8.913861 9.235408 20 C 7.605858 5.292483 5.289367 4.924616 5.460779 21 C 8.636758 6.387332 6.564553 6.147528 6.741829 22 C 9.598163 7.465665 7.632218 7.344281 7.854453 23 C 9.655114 7.626735 7.652584 7.541517 7.913175 24 C 8.746808 6.739026 6.594036 6.587618 6.859211 25 C 7.684881 5.525036 5.328492 5.224148 5.555846 26 C 3.250388 2.522428 1.519427 2.531617 3.013639 27 C 3.895540 3.607931 2.533545 3.604940 3.644310 28 C 4.458043 4.743730 3.805638 4.753713 4.657998 29 C 4.512474 5.090794 4.347780 5.118879 5.137956 30 C 3.955874 4.385549 3.843104 4.429616 4.712997 31 C 3.282004 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112790 6.634670 7.549705 33 H 1.081845 2.835848 3.693498 4.727933 5.891460 34 H 4.678859 2.639629 1.925447 2.493356 3.037997 35 H 4.661533 2.758409 2.164188 1.094523 2.151576 36 H 7.967143 5.605670 5.842033 4.944152 5.711159 37 H 8.836508 6.577311 6.873661 6.320316 7.015023 38 H 10.449359 8.352245 8.607470 8.279324 8.827948 39 H 9.030017 7.175157 6.921703 7.060612 7.207594 40 H 7.098978 4.990207 4.577619 4.591206 4.798217 41 H 4.383789 3.860816 2.731997 3.841454 3.759696 42 H 5.329138 6.138612 5.431251 6.169265 6.104892 43 H 4.452568 5.054858 4.690676 5.112220 5.449768 44 H 2.656463 1.091955 2.190955 2.684751 4.146540 45 H 3.294122 1.092576 2.170771 2.846441 4.223287 46 H 6.173280 4.192967 2.779961 2.165080 1.092524 47 H 6.760783 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630256 7.426641 28 C 6.122746 8.518882 7.933443 11.979825 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852582 8.154453 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061935 8.517004 7.751080 10.185467 8.072758 33 H 5.515808 7.240221 7.079789 11.542852 8.082536 34 H 2.491921 4.253092 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902370 6.993506 42 H 7.629355 10.017661 9.636413 14.026532 10.653505 43 H 6.493648 8.696812 8.632099 13.639712 9.852285 44 H 3.085706 4.702751 4.656268 9.625811 5.809334 45 H 2.637757 3.936120 3.486973 7.938654 4.365462 46 H 2.766987 4.826325 4.181337 8.537341 5.060631 47 H 2.708765 4.544411 4.408677 9.406181 5.572382 48 H 3.437421 5.731246 5.398540 10.210167 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947809 6.724442 27 C 8.782015 9.704687 9.461764 8.220615 7.116988 28 C 10.163064 11.090746 10.831129 9.572627 8.489511 29 C 10.892958 11.918254 11.787624 10.588485 9.427121 30 C 10.339114 11.458734 11.488431 10.386134 9.141882 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053449 9.629315 9.314344 8.361088 7.699363 33 H 9.091663 10.148108 10.313986 9.439609 8.297576 34 H 5.215731 6.099661 5.915439 4.758487 3.565491 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803836 7.506903 6.502195 42 H 11.972694 12.989645 12.834084 11.616251 10.474426 43 H 11.046459 12.216910 12.332401 11.280337 10.005755 44 H 6.799302 7.974209 8.296346 7.510653 6.251649 45 H 5.389515 6.443344 6.650225 5.853000 4.671569 46 H 6.403724 7.387318 7.278050 6.132516 4.910838 47 H 6.747080 7.898794 8.071276 7.124261 5.824655 48 H 7.806996 8.905294 8.910974 7.801738 6.526028 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128263 5.026584 5.588436 6.201346 6.276332 33 H 3.343513 4.180255 4.582356 4.319493 3.499397 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002707 4.066434 36 H 7.256269 8.304995 9.582298 9.978375 9.131670 37 H 8.384834 9.229299 10.591900 11.206379 10.530414 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165603 8.256188 9.561246 10.672354 10.610102 40 H 5.882664 6.156908 7.513085 8.506371 8.316613 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884760 4.166902 5.139757 5.204260 4.243263 45 H 3.452381 4.429400 5.663512 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330210 47 H 4.012335 4.694844 5.621112 5.981808 5.465590 48 H 2.673332 3.130680 3.898241 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765051 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334716 5.232348 0.000000 35 H 2.809100 7.021323 4.432159 3.504575 0.000000 36 H 7.770864 9.369074 8.079020 5.293840 5.189718 37 H 9.150062 9.530343 9.187116 5.767123 6.830591 38 H 11.056211 10.482831 10.976202 7.137428 8.952040 39 H 9.440856 8.336203 9.793523 5.012673 8.070629 40 H 7.102161 7.108051 7.730262 2.716209 5.607879 41 H 3.368908 4.894411 4.872198 3.168252 4.475986 42 H 3.388129 6.874920 5.084848 6.928549 6.007208 43 H 2.136695 6.994550 3.768596 6.552640 4.549412 44 H 2.963527 5.171016 2.558610 3.554018 2.463537 45 H 4.145790 4.704934 3.727206 2.415844 3.244872 46 H 4.338616 7.416757 6.383727 2.593179 3.061133 47 H 4.487508 8.574186 6.704168 3.870355 2.512361 48 H 3.169660 7.585852 5.750039 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437206 5.490289 42 H 11.039700 12.288913 13.997010 11.662168 9.535606 43 H 9.619777 11.152338 13.138350 11.558966 9.227516 44 H 5.561299 6.821790 8.794872 8.040375 5.806808 45 H 4.831766 5.590714 7.306863 6.367431 4.283754 46 H 5.850439 6.833830 8.405833 6.368470 4.053218 47 H 5.452659 6.920066 8.816278 7.554333 5.194629 48 H 6.739178 8.085938 9.891294 8.070151 5.696592 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629432 6.213113 4.703874 0.000000 45 H 4.471331 7.182259 6.132864 1.771421 0.000000 46 H 3.473679 6.490514 6.182866 4.678261 4.364260 47 H 4.832817 6.898152 6.074272 4.791013 4.919629 48 H 3.438900 5.178074 4.689225 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418593 0.0696895 0.0645943 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 3124.7385770936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000007 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2419 2211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2263 2109. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000662 0.000000181 0.000001717 2 9 -0.000001120 0.000000394 0.000001388 3 9 -0.000002915 0.000000283 -0.000001084 4 8 -0.000000579 0.000000018 -0.000000481 5 7 -0.000000132 -0.000000098 -0.000000056 6 7 0.000000049 -0.000000199 -0.000001039 7 7 -0.000000032 -0.000000166 -0.000000603 8 7 0.000000427 0.000000016 0.000000302 9 7 0.000003187 -0.000000871 -0.000002179 10 6 0.000000034 -0.000000034 -0.000001097 11 6 -0.000000271 -0.000000053 0.000000058 12 6 0.000000137 0.000000064 0.000000322 13 6 -0.000000649 0.000000191 0.000000159 14 6 -0.000000558 0.000000271 0.000000864 15 6 -0.000001247 0.000000364 0.000000773 16 6 0.000000199 0.000000136 0.000000924 17 6 0.000001333 0.000000037 0.000001284 18 6 0.000001134 -0.000000120 0.000000506 19 6 0.000002784 -0.000000973 -0.000001746 20 6 0.000001574 -0.000000290 -0.000000056 21 6 0.000002311 -0.000000377 0.000000089 22 6 0.000002717 -0.000000529 -0.000000467 23 6 0.000002431 -0.000000563 -0.000001155 24 6 0.000001661 -0.000000518 -0.000001318 25 6 0.000001252 -0.000000366 -0.000000776 26 6 -0.000001341 0.000000262 0.000000189 27 6 -0.000001864 0.000000211 -0.000000414 28 6 -0.000002540 0.000000362 -0.000000440 29 6 -0.000002686 0.000000474 0.000000135 30 6 -0.000002231 0.000000513 0.000000836 31 6 -0.000001520 0.000000420 0.000000764 32 1 0.000000061 -0.000000340 -0.000001705 33 1 -0.000000466 0.000000243 0.000000508 34 1 -0.000000146 -0.000000075 -0.000000446 35 1 -0.000000675 0.000000389 0.000001382 36 1 0.000001831 0.000000008 0.000001562 37 1 0.000002558 -0.000000305 0.000000658 38 1 0.000003281 -0.000000613 -0.000000311 39 1 0.000001434 -0.000000602 -0.000001886 40 1 0.000000704 -0.000000288 -0.000000898 41 1 -0.000001687 0.000000112 -0.000000889 42 1 -0.000003219 0.000000571 0.000000119 43 1 -0.000002356 0.000000643 0.000001251 44 1 0.000000082 0.000000162 0.000000879 45 1 0.000000566 -0.000000053 0.000000208 46 1 -0.000001186 0.000000240 0.000000218 47 1 -0.000001214 0.000000427 0.000001196 48 1 -0.000001775 0.000000440 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 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 0.000000309 RMS 0.000000041 Search for a local minimum. Step number 63 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 63 DE= -3.64D-12 DEPred=-6.02D-12 R= 6.04D-01 Trust test= 6.04D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00167 0.00224 0.00322 0.00378 0.00621 Eigenvalues --- 0.00836 0.00991 0.01152 0.01287 0.01649 Eigenvalues --- 0.01686 0.01820 0.01936 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02243 0.02246 0.02258 0.02262 0.02402 Eigenvalues --- 0.02418 0.02577 0.03481 0.04282 0.04634 Eigenvalues --- 0.04890 0.05229 0.05399 0.05470 0.05617 Eigenvalues --- 0.05631 0.05910 0.06329 0.06907 0.07137 Eigenvalues --- 0.07508 0.08091 0.08531 0.09734 0.12581 Eigenvalues --- 0.15063 0.15673 0.15911 0.15928 0.15978 Eigenvalues --- 0.15994 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16101 0.16178 0.16433 0.17132 Eigenvalues --- 0.19367 0.19551 0.20116 0.21796 0.22055 Eigenvalues --- 0.22499 0.22921 0.23405 0.23753 0.23852 Eigenvalues --- 0.24246 0.24661 0.24854 0.24986 0.25031 Eigenvalues --- 0.25053 0.25182 0.25765 0.25998 0.28155 Eigenvalues --- 0.29463 0.29845 0.30952 0.31844 0.32036 Eigenvalues --- 0.33268 0.33712 0.34447 0.34506 0.34551 Eigenvalues --- 0.34613 0.34770 0.35025 0.35260 0.35398 Eigenvalues --- 0.35435 0.35462 0.35493 0.35534 0.35638 Eigenvalues --- 0.35941 0.36027 0.36130 0.36790 0.38627 Eigenvalues --- 0.40422 0.41498 0.41755 0.42336 0.43128 Eigenvalues --- 0.43687 0.44670 0.45299 0.45796 0.46088 Eigenvalues --- 0.46258 0.46675 0.47016 0.47174 0.47787 Eigenvalues --- 0.48006 0.48910 0.49739 0.51403 0.52396 Eigenvalues --- 0.52573 0.53213 0.55133 0.55476 0.60092 Eigenvalues --- 0.63455 0.67903 1.22647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.31977130D-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= 1.67098969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76185 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00002 -0.00002 -0.82821 D33 -2.95485 0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.661607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119645 6.736498 2 9 0 -1.797684 10.945871 2.997540 3 9 0 2.390510 9.338962 -0.058561 4 8 0 1.183783 8.321253 4.467298 5 7 0 1.089595 11.288343 4.951498 6 7 0 2.380301 11.056149 5.306952 7 7 0 2.207961 12.979233 4.100055 8 7 0 -0.464178 7.306558 6.529531 9 7 0 3.547515 3.961809 12.095192 10 6 0 2.998410 12.101584 4.772884 11 6 0 1.013088 12.426436 4.230391 12 6 0 0.044732 10.325495 5.218948 13 6 0 0.056094 9.132837 4.226553 14 6 0 -1.258611 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156259 7.391111 8.101587 18 6 0 -0.861794 7.022198 7.818942 19 6 0 2.795913 4.484105 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236116 6.214711 10.099586 22 6 0 0.649548 5.596026 10.963728 23 6 0 1.879985 5.119893 10.482090 24 6 0 2.202349 5.275845 9.125379 25 6 0 1.306844 5.895410 8.269758 26 6 0 0.171272 9.633479 2.796606 27 6 0 1.243887 9.246871 1.991605 28 6 0 1.344323 9.730054 0.695735 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658595 10.996625 0.942507 31 6 0 -0.756399 10.512122 2.236402 32 1 0 4.065645 12.236306 4.884322 33 1 0 0.076040 12.806610 3.845947 34 1 0 1.023086 7.875893 5.318508 35 1 0 -2.099676 8.957344 4.151949 36 1 0 -2.712869 7.262601 9.018675 37 1 0 -1.176798 6.588299 10.491736 38 1 0 0.400923 5.480832 12.013240 39 1 0 3.152187 4.908331 8.751783 40 1 0 1.554222 6.010525 7.220106 41 1 0 1.994661 8.573248 2.384645 42 1 0 0.525781 10.954942 -0.868327 43 1 0 -1.413914 11.680521 0.572676 44 1 0 -0.909043 10.855433 5.176004 45 1 0 0.183102 9.947468 6.234660 46 1 0 -0.412212 6.443209 3.702361 47 1 0 -2.183661 6.497908 3.645906 48 1 0 -1.231985 7.385325 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391100 3.503087 5.531109 3.007814 0.000000 6 N 6.200211 4.775050 5.633611 3.101021 1.358744 7 N 7.520341 4.625505 5.529827 4.783366 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556205 9 N 9.351186 12.653677 13.340395 9.098173 10.523869 10 C 7.374610 5.243095 5.598615 4.204422 2.082509 11 C 6.329537 3.407703 5.461218 4.115555 1.349483 12 C 3.972571 2.951952 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767917 3.930306 5.580559 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135873 5.498194 19 C 8.184978 11.528820 12.421410 8.058350 9.506614 20 C 3.980181 7.574529 9.568786 4.824403 6.287586 21 C 4.688516 8.675335 10.947513 6.178697 7.348609 22 C 6.063535 9.903027 11.769935 7.065116 8.291141 23 C 6.766138 10.172795 11.365144 6.849169 8.322375 24 C 6.302846 9.257423 10.044355 5.657712 7.403353 25 C 4.991145 7.933571 9.077075 4.512046 6.335753 26 C 5.213997 2.374770 3.628187 2.353365 2.868004 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029290 4.539237 29 C 7.774686 3.621964 2.354609 4.942810 4.899119 30 C 6.842987 2.350162 3.612067 4.793342 4.383295 31 C 5.525126 1.360788 4.067702 3.679825 3.373716 32 H 8.292063 6.293154 5.969319 4.879209 3.124103 33 H 6.254619 2.773624 5.711964 4.661717 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432774 35 H 2.829528 2.319074 6.167318 3.359339 4.030420 36 H 2.444223 7.117451 10.618473 6.084380 6.870754 37 H 4.402483 8.691198 11.471731 6.698457 7.610597 38 H 6.755549 10.769558 12.828562 8.100747 9.168950 39 H 7.133149 9.698682 9.891046 5.820607 7.707205 40 H 4.943004 7.309103 8.047165 3.613121 5.763491 41 H 6.557758 4.515181 2.590805 2.249103 3.844427 42 H 8.805667 4.510377 2.596985 5.986500 5.856570 43 H 7.269893 2.562607 4.511652 5.762013 5.059194 44 H 3.720729 2.354479 6.370825 3.362180 2.057272 45 H 3.610633 3.924191 6.696833 2.601828 2.065473 46 H 4.260963 4.763430 5.512274 2.580577 5.224087 47 H 3.560996 4.511511 6.535878 3.916497 5.947019 48 H 4.658545 3.647246 4.817552 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862632 6.724725 0.000000 9 N 9.887985 12.125615 7.632667 0.000000 10 C 1.326734 1.359329 6.169895 10.962374 0.000000 11 C 2.214935 1.322987 5.803577 11.829130 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204423 4.409229 2.984909 10.042162 4.215348 14 C 4.648531 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341542 6.713653 16 C 4.973394 6.488397 1.307174 8.894328 6.195676 17 C 6.467060 8.141608 2.311201 7.761575 7.735596 18 C 5.752741 7.664188 1.378963 6.862529 7.069639 19 C 8.949643 11.195101 6.480854 1.169218 10.077571 20 C 6.247222 8.349363 2.458050 5.398906 7.556217 21 C 7.297568 9.366250 3.740245 4.834654 8.572700 22 C 8.050314 10.200510 4.881435 3.514127 9.282564 23 C 7.891229 10.129519 5.089138 2.593051 9.087899 24 C 6.929932 9.197613 4.239409 3.515103 8.134411 25 C 6.046797 8.269159 2.855915 4.836668 7.321620 26 C 3.633956 4.128093 4.444445 11.403094 4.241453 27 C 3.944166 4.393805 5.222554 11.632757 4.354681 28 C 4.908676 4.784603 6.570935 12.964348 4.998330 29 C 5.539929 4.950381 7.233167 14.021226 5.507412 30 C 5.318535 4.702977 6.698450 13.840607 5.409844 31 C 4.423023 4.283372 5.365817 12.594682 4.801950 32 H 2.100422 2.148954 6.894086 10.987830 1.081461 33 H 3.241646 2.153940 6.143618 12.582992 3.145874 34 H 3.457773 5.378907 2.000668 8.222909 4.696390 35 H 5.080277 5.893558 3.324582 10.951769 6.021818 36 H 7.355833 9.004847 3.354755 7.717033 8.605883 37 H 7.713405 9.651643 4.089351 5.638143 8.974071 38 H 8.942952 11.050334 5.844034 3.495024 10.149091 39 H 7.089311 9.363204 4.875243 3.497224 8.221811 40 H 5.459019 7.663223 2.496104 5.651276 6.721278 41 H 3.854010 4.732952 4.983018 10.861466 4.377254 42 H 6.448532 5.622482 8.307769 15.036210 6.265137 43 H 6.099121 5.219870 7.451018 14.729653 6.106361 44 H 3.298063 3.922233 3.824193 10.735833 4.121115 45 H 2.630114 4.224713 2.735018 9.027359 3.834445 46 H 5.626016 7.052877 2.956512 9.606061 6.692949 47 H 6.660809 7.842205 3.453379 10.519915 7.715253 48 H 5.891710 6.772226 4.156459 11.299702 6.749570 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708456 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910389 2.514892 1.500274 2.483938 17 C 7.098268 4.665252 4.789990 3.907889 4.700731 18 C 6.752678 4.300409 4.266446 3.664361 4.344100 19 C 10.825849 8.916104 8.950533 8.913862 9.235411 20 C 7.605848 5.292485 5.289367 4.924616 5.460780 21 C 8.636751 6.387334 6.564553 6.147528 6.741831 22 C 9.598150 7.465666 7.632217 7.344281 7.854455 23 C 9.655092 7.626736 7.652583 7.541517 7.913177 24 C 8.746782 6.739026 6.594034 6.587619 6.859214 25 C 7.684860 5.525036 5.328491 5.224148 5.555849 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895518 3.607928 2.533544 3.604943 3.644313 28 C 4.458025 4.743727 3.805638 4.753715 4.658001 29 C 4.512472 5.090792 4.347780 5.118881 5.137957 30 C 3.955890 4.385549 3.843104 4.429616 4.712994 31 C 3.282023 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112795 6.634671 7.549709 33 H 1.081845 2.835850 3.693490 4.727943 5.891461 34 H 4.678840 2.639629 1.925447 2.493357 3.038000 35 H 4.661551 2.758407 2.164188 1.094523 2.151575 36 H 7.967158 5.605676 5.842035 4.944152 5.711157 37 H 8.836508 6.577314 6.873661 6.320316 7.015024 38 H 10.449348 8.352247 8.607469 8.279324 8.827950 39 H 9.029985 7.175156 6.921701 7.060613 7.207597 40 H 7.098953 4.990206 4.577617 4.591206 4.798220 41 H 4.383756 3.860811 2.731997 3.841457 3.759701 42 H 5.329136 6.138610 5.431251 6.169267 6.104893 43 H 4.452596 5.054858 4.690676 5.112220 5.449763 44 H 2.656468 1.091955 2.190955 2.684758 4.146545 45 H 3.294124 1.092576 2.170771 2.846433 4.223282 46 H 6.173273 4.192967 2.779961 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630251 7.426639 28 C 6.122748 8.518883 7.933442 11.979819 8.807806 29 C 6.565252 8.951560 8.558272 12.997378 9.579112 30 C 5.852584 8.154456 7.944980 12.768296 9.093751 31 C 4.508963 6.789750 6.584484 11.503692 7.752558 32 H 7.061918 8.516971 7.751036 10.185377 8.072697 33 H 5.515826 7.240253 7.079805 11.542845 8.082544 34 H 2.491919 4.253090 3.245571 7.158128 3.854793 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332193 9.902363 6.993502 42 H 7.629357 10.017664 9.636414 14.026527 10.653504 43 H 6.493649 8.696816 8.632101 13.639711 9.852286 44 H 3.085724 4.702776 4.656290 9.625826 5.809354 45 H 2.637747 3.936113 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060634 47 H 2.708764 4.544409 4.408678 9.406185 5.572384 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724439 27 C 8.782013 9.704684 9.461759 8.220610 7.116984 28 C 10.163062 11.090743 10.831124 9.572622 8.489507 29 C 10.892957 11.918252 11.787621 10.588481 9.427117 30 C 10.339114 11.458734 11.488429 10.386132 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053382 9.629237 9.314261 8.361008 7.699294 33 H 9.091676 10.148115 10.313982 9.439598 8.297571 34 H 5.215728 6.099658 5.915436 4.758484 3.565488 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370147 9.180078 8.803830 7.506896 6.502189 42 H 11.972693 12.989643 12.834081 11.616247 10.474423 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799322 7.974228 8.296363 7.510667 6.251664 45 H 5.389514 6.443345 6.650229 5.853005 4.671573 46 H 6.403726 7.387321 7.278053 6.132520 4.910841 47 H 6.747082 7.898796 8.071279 7.124265 5.824658 48 H 7.806997 8.905295 8.910976 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128294 5.026613 5.588483 6.201410 6.276396 33 H 3.343493 4.180214 4.582311 4.319459 3.499385 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991281 4.940003 5.002712 4.066437 36 H 7.256271 8.304996 9.582300 9.978378 9.131674 37 H 8.384834 9.229298 10.591899 11.206380 10.530416 38 H 10.111555 10.739031 12.125667 12.921166 12.414011 39 H 8.165599 8.256182 9.561239 10.672348 10.610098 40 H 5.882661 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884750 4.166890 5.139742 5.204245 4.243249 45 H 3.452382 4.429403 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330206 47 H 4.012334 4.694847 5.621117 5.981810 5.465588 48 H 2.673331 3.130686 3.898246 4.278013 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765101 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334687 5.232333 0.000000 35 H 2.809102 7.021335 4.432181 3.504574 0.000000 36 H 7.770868 9.369038 8.079058 5.293838 5.189718 37 H 9.150064 9.530283 9.187139 5.767120 6.830591 38 H 11.056212 10.482752 10.976213 7.137425 8.952040 39 H 9.440853 8.336119 9.793504 5.012671 8.070628 40 H 7.102158 7.107987 7.730249 2.716206 5.607878 41 H 3.368908 4.894420 4.872152 3.168251 4.475990 42 H 3.388129 6.874990 5.084812 6.928549 6.007213 43 H 2.136695 6.994623 3.768600 6.552640 4.549414 44 H 2.963515 5.171016 2.558620 3.554024 2.463542 45 H 4.145789 4.704927 3.727212 2.415850 3.244858 46 H 4.338612 7.416751 6.383720 2.593183 3.061133 47 H 4.487504 8.574188 6.704177 3.870357 2.512361 48 H 3.169654 7.585869 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928779 10.237816 7.437199 5.490284 42 H 11.039703 12.288913 13.997008 11.662162 9.535602 43 H 9.619782 11.152341 13.138351 11.558963 9.227514 44 H 5.561326 6.821813 8.794892 8.040386 5.806820 45 H 4.831759 5.590710 7.306864 6.367439 4.283759 46 H 5.850437 6.833832 8.405835 6.368474 4.053222 47 H 5.452656 6.920067 8.816280 7.554337 5.194633 48 H 6.739176 8.085938 9.891296 8.070154 5.696595 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629422 6.213096 4.703860 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473683 6.490513 6.182861 4.678267 4.364260 47 H 4.832824 6.898154 6.074268 4.791020 4.919621 48 H 3.438908 5.178075 4.689218 4.427453 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7383623414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000009 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2603 500. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 0.000000256 0.000001736 2 9 -0.000001076 0.000000518 0.000001392 3 9 -0.000002985 0.000000308 -0.000001027 4 8 -0.000000566 0.000000011 -0.000000505 5 7 0.000000142 0.000000034 -0.000000291 6 7 0.000000316 -0.000000217 -0.000000689 7 7 -0.000000614 -0.000000011 -0.000000616 8 7 0.000000486 -0.000000044 0.000000357 9 7 0.000003155 -0.000001024 -0.000002195 10 6 -0.000000028 -0.000000405 -0.000001197 11 6 -0.000000208 0.000000225 -0.000000081 12 6 -0.000000019 0.000000031 0.000000337 13 6 -0.000000593 0.000000053 0.000000240 14 6 -0.000000621 0.000000274 0.000000858 15 6 -0.000001228 0.000000337 0.000000730 16 6 0.000000063 0.000000170 0.000000882 17 6 0.000001346 0.000000005 0.000001245 18 6 0.000001142 -0.000000088 0.000000545 19 6 0.000002833 -0.000000665 -0.000001717 20 6 0.000001578 -0.000000260 -0.000000059 21 6 0.000002303 -0.000000373 0.000000099 22 6 0.000002715 -0.000000551 -0.000000432 23 6 0.000002397 -0.000000689 -0.000001178 24 6 0.000001674 -0.000000551 -0.000001326 25 6 0.000001285 -0.000000355 -0.000000774 26 6 -0.000001348 0.000000275 0.000000190 27 6 -0.000001796 0.000000236 -0.000000458 28 6 -0.000002430 0.000000302 -0.000000447 29 6 -0.000002721 0.000000495 0.000000163 30 6 -0.000002218 0.000000539 0.000000726 31 6 -0.000001596 0.000000409 0.000000804 32 1 0.000000105 -0.000000341 -0.000001711 33 1 -0.000000391 0.000000089 0.000000568 34 1 -0.000000150 -0.000000051 -0.000000425 35 1 -0.000000667 0.000000364 0.000001379 36 1 0.000001813 -0.000000016 0.000001559 37 1 0.000002562 -0.000000315 0.000000647 38 1 0.000003279 -0.000000616 -0.000000323 39 1 0.000001422 -0.000000601 -0.000001886 40 1 0.000000703 -0.000000300 -0.000000900 41 1 -0.000001692 0.000000115 -0.000000916 42 1 -0.000003222 0.000000566 0.000000118 43 1 -0.000002354 0.000000635 0.000001257 44 1 0.000000106 0.000000147 0.000000922 45 1 0.000000591 -0.000000051 0.000000230 46 1 -0.000001182 0.000000243 0.000000217 47 1 -0.000001205 0.000000438 0.000001196 48 1 -0.000001779 0.000000449 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 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 0.000000315 RMS 0.000000046 Search for a local minimum. Step number 64 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 64 DE= 2.64D-11 DEPred=-6.66D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00323 0.00376 0.00619 Eigenvalues --- 0.00836 0.00986 0.01152 0.01288 0.01650 Eigenvalues --- 0.01687 0.01820 0.01936 0.02047 0.02050 Eigenvalues --- 0.02101 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02243 0.02246 0.02257 0.02261 0.02403 Eigenvalues --- 0.02424 0.02582 0.03469 0.04264 0.04634 Eigenvalues --- 0.04896 0.05232 0.05418 0.05464 0.05617 Eigenvalues --- 0.05631 0.05906 0.06263 0.06924 0.07136 Eigenvalues --- 0.07507 0.08076 0.08539 0.09736 0.12574 Eigenvalues --- 0.15060 0.15679 0.15906 0.15927 0.15977 Eigenvalues --- 0.15994 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16102 0.16176 0.16436 0.17133 Eigenvalues --- 0.19386 0.19555 0.20030 0.21783 0.22061 Eigenvalues --- 0.22501 0.22922 0.23411 0.23748 0.23898 Eigenvalues --- 0.24244 0.24661 0.24853 0.24984 0.25031 Eigenvalues --- 0.25052 0.25188 0.25766 0.25973 0.28163 Eigenvalues --- 0.29454 0.29833 0.30968 0.31860 0.32017 Eigenvalues --- 0.33250 0.33706 0.34448 0.34507 0.34552 Eigenvalues --- 0.34613 0.34772 0.35028 0.35260 0.35398 Eigenvalues --- 0.35434 0.35462 0.35494 0.35535 0.35633 Eigenvalues --- 0.35942 0.36034 0.36129 0.36794 0.38645 Eigenvalues --- 0.40438 0.41498 0.41754 0.42336 0.43134 Eigenvalues --- 0.43717 0.44678 0.45303 0.45782 0.46080 Eigenvalues --- 0.46255 0.46675 0.47020 0.47175 0.47787 Eigenvalues --- 0.48007 0.48904 0.49755 0.51381 0.52431 Eigenvalues --- 0.52615 0.53251 0.55122 0.55466 0.60041 Eigenvalues --- 0.63509 0.67885 1.22648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.72823127D-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= 1.74018730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80026 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00002 0.00002 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.937133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119657 6.736501 2 9 0 -1.797665 10.945882 2.997552 3 9 0 2.390511 9.338950 -0.058563 4 8 0 1.183792 8.321247 4.467300 5 7 0 1.089591 11.288352 4.951490 6 7 0 2.380310 11.056168 5.306906 7 7 0 2.207916 12.979263 4.100034 8 7 0 -0.464175 7.306555 6.529534 9 7 0 3.547498 3.961784 12.095196 10 6 0 2.998393 12.101614 4.772830 11 6 0 1.013053 12.426452 4.230397 12 6 0 0.044745 10.325490 5.218955 13 6 0 0.056105 9.132834 4.226557 14 6 0 -1.258602 8.306154 4.409907 15 6 0 -1.273467 7.082552 3.494817 16 6 0 -1.413320 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022199 7.818945 19 6 0 2.795900 4.484087 11.367618 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236119 6.214709 10.099589 22 6 0 0.649541 5.596019 10.963732 23 6 0 1.879975 5.119880 10.482094 24 6 0 2.202341 5.275829 9.125384 25 6 0 1.306840 5.895399 8.269762 26 6 0 0.171282 9.633478 2.796610 27 6 0 1.243893 9.246864 1.991606 28 6 0 1.344328 9.730048 0.695736 29 6 0 0.411946 10.598505 0.148767 30 6 0 -0.658583 10.996630 0.942515 31 6 0 -0.756385 10.512127 2.236410 32 1 0 4.065629 12.236346 4.884239 33 1 0 0.075990 12.806620 3.845983 34 1 0 1.023093 7.875886 5.318510 35 1 0 -2.099666 8.957345 4.151950 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176800 6.588301 10.491739 38 1 0 0.400915 5.480827 12.013244 39 1 0 3.152177 4.908310 8.751788 40 1 0 1.554218 6.010511 7.220110 41 1 0 1.994664 8.573237 2.384643 42 1 0 0.525788 10.954941 -0.868323 43 1 0 -1.413898 11.680531 0.572686 44 1 0 -0.909037 10.855418 5.176026 45 1 0 0.183134 9.947462 6.234664 46 1 0 -0.412206 6.443207 3.702366 47 1 0 -2.183654 6.497909 3.645908 48 1 0 -1.231975 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503056 5.531111 3.007827 0.000000 6 N 6.200227 4.775013 5.633577 3.101029 1.358744 7 N 7.520325 4.625449 5.529841 4.783391 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556218 9 N 9.351185 12.653676 13.340405 9.098177 10.523899 10 C 7.374615 5.243043 5.598588 4.204438 2.082508 11 C 6.329512 3.407657 5.461249 4.115578 1.349483 12 C 3.972565 2.951947 5.859016 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930315 5.580553 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970517 18 C 2.547479 6.286253 8.831758 4.135875 5.498205 19 C 8.184978 11.528818 12.421419 8.058354 9.506640 20 C 3.980181 7.574527 9.568790 4.824406 6.287604 21 C 4.688515 8.675331 10.947517 6.178700 7.348625 22 C 6.063535 9.903024 11.769940 7.065120 8.291161 23 C 6.766138 10.172793 11.365151 6.849173 8.322400 24 C 6.302846 9.257422 10.044363 5.657716 7.403380 25 C 4.991145 7.933570 9.077081 4.512050 6.335777 26 C 5.213994 2.374770 3.628187 2.353366 2.867996 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539234 29 C 7.774681 3.621964 2.354609 4.942811 4.899106 30 C 6.842982 2.350162 3.612067 4.793343 4.383274 31 C 5.525122 1.360788 4.067702 3.679825 3.373694 32 H 8.292076 6.293100 5.969273 4.879224 3.124103 33 H 6.254574 2.773583 5.712024 4.661741 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432791 35 H 2.829528 2.319077 6.167311 3.359339 4.030412 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402483 8.691192 11.471733 6.698459 7.610609 38 H 6.755548 10.769553 12.828567 8.100750 9.168969 39 H 7.133149 9.698683 9.891056 5.820611 7.707235 40 H 4.943004 7.309104 8.047172 3.613125 5.763516 41 H 6.557756 4.515181 2.590805 2.249105 3.844439 42 H 8.805661 4.510377 2.596984 5.986501 5.856557 43 H 7.269887 2.562607 4.511652 5.762013 5.059168 44 H 3.720701 2.354484 6.370841 3.362179 2.057270 45 H 3.610644 3.924194 6.696828 2.601820 2.065475 46 H 4.260967 4.763438 5.512272 2.580575 5.224092 47 H 3.561002 4.511521 6.535871 3.916496 5.947018 48 H 4.658548 3.647258 4.817544 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862665 6.724742 0.000000 9 N 9.888048 12.125676 7.632667 0.000000 10 C 1.326734 1.359330 6.169926 10.962454 0.000000 11 C 2.214936 1.322987 5.803583 11.829162 2.083586 12 C 2.448772 3.601916 3.330254 10.002436 3.475296 13 C 3.204418 4.409231 2.984910 10.042164 4.215345 14 C 4.648533 5.826725 2.474496 10.051658 5.714827 15 C 5.694152 6.874410 3.148752 10.341539 6.713650 16 C 4.973412 6.488397 1.307174 8.894328 6.195688 17 C 6.467091 8.141609 2.311201 7.761574 7.735620 18 C 5.752779 7.664204 1.378963 6.862529 7.069675 19 C 8.949703 11.195156 6.480854 1.169218 10.077646 20 C 6.247271 8.349393 2.458050 5.398906 7.556267 21 C 7.297619 9.366278 3.740245 4.834654 8.572753 22 C 8.050370 10.200548 4.881435 3.514127 9.282625 23 C 7.891288 10.129568 5.089138 2.593051 9.087968 24 C 6.929990 9.197666 4.239409 3.515103 8.134479 25 C 6.046850 8.269202 2.855915 4.836668 7.321680 26 C 3.633927 4.128082 4.444445 11.403098 4.241426 27 C 3.944138 4.393814 5.222555 11.632764 4.354661 28 C 4.908639 4.784603 6.570936 12.964356 4.998295 29 C 5.539883 4.950356 7.233167 14.021231 5.507360 30 C 5.318488 4.702932 6.698450 13.840610 5.409785 31 C 4.422983 4.283333 5.365817 12.594684 4.801902 32 H 2.100421 2.148954 6.894125 10.987936 1.081461 33 H 3.241646 2.153940 6.143610 12.583004 3.145874 34 H 3.457797 5.378936 2.000671 8.222912 4.696419 35 H 5.080272 5.893538 3.324582 10.951769 6.021805 36 H 7.355865 9.004846 3.354755 7.717033 8.605908 37 H 7.713453 9.651663 4.089351 5.638143 8.974117 38 H 8.943008 11.050370 5.844034 3.495024 10.149153 39 H 7.089369 9.363265 4.875243 3.497223 8.221884 40 H 5.459068 7.663269 2.496104 5.651276 6.721336 41 H 3.853996 4.732981 4.983020 10.861474 4.377254 42 H 6.448484 5.622455 8.307770 15.036216 6.265081 43 H 6.099072 5.219811 7.451018 14.729655 6.106295 44 H 3.298064 3.922228 3.824175 10.735818 4.121114 45 H 2.630122 4.224714 2.735023 9.027354 3.834451 46 H 5.626020 7.052887 2.956509 9.606056 6.692955 47 H 6.660811 7.842198 3.453377 10.519910 7.715250 48 H 5.891698 6.772218 4.156457 11.299699 6.749555 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395299 2.910387 2.514891 1.500274 2.483938 17 C 7.098255 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825877 8.916104 8.950535 8.913861 9.235408 20 C 7.605859 5.292483 5.289367 4.924616 5.460778 21 C 8.636758 6.387331 6.564553 6.147528 6.741829 22 C 9.598164 7.465664 7.632218 7.344281 7.854453 23 C 9.655116 7.626735 7.652584 7.541517 7.913174 24 C 8.746811 6.739027 6.594036 6.587619 6.859211 25 C 7.684884 5.525036 5.328493 5.224148 5.555846 26 C 3.250388 2.522428 1.519427 2.531617 3.013639 27 C 3.895542 3.607931 2.533545 3.604940 3.644309 28 C 4.458045 4.743730 3.805638 4.753713 4.657997 29 C 4.512475 5.090794 4.347780 5.118879 5.137956 30 C 3.955873 4.385549 3.843104 4.429616 4.712997 31 C 3.282002 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112790 6.634670 7.549704 33 H 1.081845 2.835847 3.693499 4.727932 5.891460 34 H 4.678861 2.639629 1.925447 2.493356 3.037997 35 H 4.661532 2.758409 2.164188 1.094523 2.151576 36 H 7.967141 5.605670 5.842033 4.944152 5.711159 37 H 8.836507 6.577310 6.873660 6.320316 7.015023 38 H 10.449359 8.352244 8.607470 8.279324 8.827948 39 H 9.030021 7.175158 6.921704 7.060613 7.207593 40 H 7.098981 4.990208 4.577619 4.591206 4.798217 41 H 4.383792 3.860816 2.731997 3.841454 3.759695 42 H 5.329139 6.138612 5.431251 6.169265 6.104892 43 H 4.452566 5.054857 4.690676 5.112220 5.449768 44 H 2.656462 1.091955 2.190955 2.684750 4.146540 45 H 3.294122 1.092576 2.170771 2.846442 4.223288 46 H 6.173281 4.192967 2.779961 2.165080 1.092524 47 H 6.760783 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630257 7.426642 28 C 6.122746 8.518882 7.933443 11.979826 8.807808 29 C 6.565250 8.951557 8.558271 12.997383 9.579113 30 C 5.852582 8.154452 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061937 8.517008 7.751084 10.185476 8.072764 33 H 5.515806 7.240218 7.079787 11.542853 8.082535 34 H 2.491921 4.253092 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902371 6.993506 42 H 7.629354 10.017661 9.636413 14.026532 10.653505 43 H 6.493648 8.696812 8.632099 13.639712 9.852285 44 H 3.085704 4.702748 4.656266 9.625810 5.809333 45 H 2.637758 3.936121 3.486973 7.938654 4.365462 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544411 4.408677 9.406181 5.572382 48 H 3.437421 5.731246 5.398540 10.210167 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947809 6.724442 27 C 8.782015 9.704687 9.461764 8.220615 7.116989 28 C 10.163064 11.090747 10.831130 9.572628 8.489512 29 C 10.892958 11.918254 11.787625 10.588486 9.427121 30 C 10.339113 11.458734 11.488431 10.386135 9.141882 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053454 9.629321 9.314352 8.361097 7.699370 33 H 9.091661 10.148107 10.313986 9.439610 8.297577 34 H 5.215731 6.099661 5.915439 4.758488 3.565492 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370152 9.180084 8.803837 7.506904 6.502195 42 H 11.972694 12.989645 12.834085 11.616252 10.474427 43 H 11.046459 12.216910 12.332401 11.280338 10.005756 44 H 6.799299 7.974207 8.296345 7.510653 6.251648 45 H 5.389515 6.443343 6.650225 5.853000 4.671569 46 H 6.403724 7.387318 7.278049 6.132516 4.910837 47 H 6.747080 7.898794 8.071276 7.124260 5.824654 48 H 7.806996 8.905294 8.910974 7.801738 6.526028 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128260 5.026581 5.588431 6.201340 6.276326 33 H 3.343515 4.180259 4.582361 4.319496 3.499398 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002707 4.066433 36 H 7.256269 8.304994 9.582298 9.978374 9.131669 37 H 8.384833 9.229299 10.591899 11.206378 10.530413 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165604 8.256189 9.561247 10.672355 10.610103 40 H 5.882665 6.156909 7.513086 8.506372 8.316614 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884761 4.166903 5.139758 5.204262 4.243264 45 H 3.452381 4.429400 5.663511 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330211 47 H 4.012335 4.694843 5.621112 5.981808 5.465590 48 H 2.673332 3.130680 3.898241 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765046 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334719 5.232349 0.000000 35 H 2.809100 7.021322 4.432157 3.504575 0.000000 36 H 7.770864 9.369078 8.079017 5.293840 5.189718 37 H 9.150061 9.530348 9.187113 5.767123 6.830591 38 H 11.056211 10.482837 10.976200 7.137428 8.952040 39 H 9.440857 8.336212 9.793526 5.012674 8.070629 40 H 7.102161 7.108058 7.730264 2.716210 5.607879 41 H 3.368908 4.894410 4.872203 3.168252 4.475986 42 H 3.388129 6.874914 5.084851 6.928549 6.007207 43 H 2.136695 6.994544 3.768596 6.552640 4.549411 44 H 2.963528 5.171016 2.558609 3.554018 2.463537 45 H 4.145790 4.704934 3.727205 2.415843 3.244874 46 H 4.338617 7.416758 6.383728 2.593178 3.061133 47 H 4.487508 8.574186 6.704167 3.870355 2.512361 48 H 3.169661 7.585850 5.750039 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437207 5.490290 42 H 11.039699 12.288912 13.997010 11.662170 9.535607 43 H 9.619776 11.152337 13.138349 11.558967 9.227517 44 H 5.561297 6.821787 8.794870 8.040375 5.806808 45 H 4.831767 5.590713 7.306863 6.367432 4.283755 46 H 5.850439 6.833830 8.405833 6.368469 4.053217 47 H 5.452659 6.920067 8.816278 7.554332 5.194628 48 H 6.739178 8.085938 9.891294 8.070150 5.696591 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629433 6.213114 4.703875 0.000000 45 H 4.471330 7.182259 6.132864 1.771421 0.000000 46 H 3.473679 6.490515 6.182867 4.678261 4.364260 47 H 4.832817 6.898152 6.074272 4.791012 4.919630 48 H 3.438899 5.178073 4.689225 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418593 0.0696894 0.0645943 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 3124.7385965620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2630 41. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2631 115. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 0.000000175 0.000001716 2 9 -0.000001152 0.000000393 0.000001397 3 9 -0.000002920 0.000000285 -0.000001080 4 8 -0.000000574 0.000000017 -0.000000479 5 7 -0.000000136 -0.000000175 0.000000001 6 7 -0.000000009 -0.000000172 -0.000001085 7 7 0.000000077 -0.000000166 -0.000000598 8 7 0.000000415 0.000000013 0.000000297 9 7 0.000003184 -0.000000849 -0.000002182 10 6 0.000000032 0.000000010 -0.000001100 11 6 -0.000000272 -0.000000076 0.000000073 12 6 0.000000156 0.000000077 0.000000308 13 6 -0.000000651 0.000000195 0.000000159 14 6 -0.000000551 0.000000270 0.000000871 15 6 -0.000001249 0.000000369 0.000000779 16 6 0.000000228 0.000000125 0.000000941 17 6 0.000001324 0.000000041 0.000001294 18 6 0.000001134 -0.000000111 0.000000483 19 6 0.000002787 -0.000001013 -0.000001743 20 6 0.000001570 -0.000000291 -0.000000061 21 6 0.000002312 -0.000000383 0.000000106 22 6 0.000002723 -0.000000529 -0.000000471 23 6 0.000002428 -0.000000547 -0.000001154 24 6 0.000001664 -0.000000520 -0.000001306 25 6 0.000001252 -0.000000363 -0.000000782 26 6 -0.000001328 0.000000249 0.000000207 27 6 -0.000001855 0.000000206 -0.000000435 28 6 -0.000002559 0.000000374 -0.000000439 29 6 -0.000002676 0.000000464 0.000000136 30 6 -0.000002223 0.000000515 0.000000820 31 6 -0.000001509 0.000000431 0.000000753 32 1 0.000000038 -0.000000339 -0.000001710 33 1 -0.000000488 0.000000263 0.000000493 34 1 -0.000000146 -0.000000073 -0.000000452 35 1 -0.000000683 0.000000395 0.000001380 36 1 0.000001832 0.000000014 0.000001556 37 1 0.000002558 -0.000000305 0.000000661 38 1 0.000003284 -0.000000612 -0.000000314 39 1 0.000001436 -0.000000602 -0.000001886 40 1 0.000000704 -0.000000285 -0.000000904 41 1 -0.000001683 0.000000110 -0.000000885 42 1 -0.000003220 0.000000569 0.000000128 43 1 -0.000002355 0.000000643 0.000001251 44 1 0.000000067 0.000000164 0.000000882 45 1 0.000000559 -0.000000061 0.000000209 46 1 -0.000001186 0.000000239 0.000000219 47 1 -0.000001216 0.000000426 0.000001196 48 1 -0.000001775 0.000000440 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000370 RMS 0.000000051 Search for a local minimum. Step number 65 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 65 DE= -8.64D-12 DEPred=-7.94D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00224 0.00323 0.00378 0.00621 Eigenvalues --- 0.00837 0.00991 0.01152 0.01287 0.01650 Eigenvalues --- 0.01686 0.01820 0.01937 0.02047 0.02051 Eigenvalues --- 0.02098 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02243 0.02246 0.02257 0.02261 0.02403 Eigenvalues --- 0.02420 0.02577 0.03484 0.04284 0.04636 Eigenvalues --- 0.04891 0.05229 0.05398 0.05469 0.05617 Eigenvalues --- 0.05631 0.05910 0.06334 0.06906 0.07132 Eigenvalues --- 0.07509 0.08089 0.08532 0.09736 0.12583 Eigenvalues --- 0.15057 0.15672 0.15913 0.15927 0.15977 Eigenvalues --- 0.15994 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16102 0.16179 0.16435 0.17131 Eigenvalues --- 0.19367 0.19560 0.20116 0.21808 0.22056 Eigenvalues --- 0.22501 0.22922 0.23402 0.23757 0.23851 Eigenvalues --- 0.24244 0.24656 0.24856 0.24986 0.25033 Eigenvalues --- 0.25052 0.25188 0.25766 0.26002 0.28176 Eigenvalues --- 0.29460 0.29850 0.30955 0.31842 0.32050 Eigenvalues --- 0.33274 0.33713 0.34448 0.34509 0.34552 Eigenvalues --- 0.34612 0.34770 0.35029 0.35260 0.35398 Eigenvalues --- 0.35434 0.35462 0.35493 0.35535 0.35641 Eigenvalues --- 0.35941 0.36028 0.36131 0.36795 0.38616 Eigenvalues --- 0.40430 0.41500 0.41760 0.42338 0.43123 Eigenvalues --- 0.43691 0.44669 0.45300 0.45778 0.46096 Eigenvalues --- 0.46255 0.46675 0.47019 0.47175 0.47793 Eigenvalues --- 0.48007 0.48905 0.49743 0.51399 0.52406 Eigenvalues --- 0.52600 0.53234 0.55149 0.55464 0.60097 Eigenvalues --- 0.63454 0.67953 1.22654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.38510122D-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= 1.66117783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00002 -0.00002 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00002 -0.00002 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.522161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889991 8.119643 6.736498 2 9 0 -1.797686 10.945870 2.997539 3 9 0 2.390511 9.338963 -0.058561 4 8 0 1.183782 8.321253 4.467298 5 7 0 1.089595 11.288342 4.951499 6 7 0 2.380300 11.056147 5.306956 7 7 0 2.207965 12.979230 4.100057 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547517 3.961811 12.095191 10 6 0 2.998412 12.101581 4.772889 11 6 0 1.013091 12.426434 4.230391 12 6 0 0.044731 10.325495 5.218948 13 6 0 0.056094 9.132837 4.226553 14 6 0 -1.258611 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413326 7.884817 5.841462 17 6 0 -2.156260 7.391110 8.101586 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795914 4.484106 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236115 6.214712 10.099585 22 6 0 0.649549 5.596028 10.963728 23 6 0 1.879986 5.119894 10.482089 24 6 0 2.202350 5.275846 9.125378 25 6 0 1.306844 5.895410 8.269758 26 6 0 0.171271 9.633480 2.796606 27 6 0 1.243887 9.246872 1.991606 28 6 0 1.344323 9.730055 0.695735 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658596 10.996625 0.942506 31 6 0 -0.756400 10.512122 2.236401 32 1 0 4.065646 12.236303 4.884329 33 1 0 0.076045 12.806609 3.845944 34 1 0 1.023086 7.875893 5.318508 35 1 0 -2.099677 8.957343 4.151949 36 1 0 -2.712870 7.262599 9.018674 37 1 0 -1.176797 6.588300 10.491736 38 1 0 0.400925 5.480834 12.013240 39 1 0 3.152187 4.908331 8.751782 40 1 0 1.554222 6.010524 7.220105 41 1 0 1.994661 8.573249 2.384645 42 1 0 0.525781 10.954943 -0.868327 43 1 0 -1.413915 11.680520 0.572675 44 1 0 -0.909044 10.855434 5.176002 45 1 0 0.183099 9.947468 6.234660 46 1 0 -0.412213 6.443210 3.702360 47 1 0 -2.183661 6.497908 3.645905 48 1 0 -1.231986 7.385325 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391101 3.503090 5.531108 3.007813 0.000000 6 N 6.200210 4.775054 5.633613 3.101021 1.358744 7 N 7.520343 4.625510 5.529826 4.783364 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556204 9 N 9.351186 12.653677 13.340394 9.098172 10.523867 10 C 7.374610 5.243099 5.598617 4.204420 2.082509 11 C 6.329539 3.407707 5.461215 4.115553 1.349483 12 C 3.972572 2.951953 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767917 3.930305 5.580559 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498193 19 C 8.184978 11.528819 12.421409 8.058350 9.506611 20 C 3.980181 7.574529 9.568786 4.824402 6.287584 21 C 4.688516 8.675334 10.947513 6.178696 7.348607 22 C 6.063535 9.903027 11.769934 7.065116 8.291138 23 C 6.766138 10.172795 11.365143 6.849169 8.322373 24 C 6.302846 9.257423 10.044355 5.657712 7.403351 25 C 4.991145 7.933571 9.077074 4.512046 6.335752 26 C 5.213998 2.374770 3.628187 2.353365 2.868005 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029290 4.539237 29 C 7.774686 3.621964 2.354609 4.942810 4.899120 30 C 6.842988 2.350162 3.612067 4.793342 4.383297 31 C 5.525127 1.360788 4.067702 3.679825 3.373718 32 H 8.292062 6.293159 5.969323 4.879207 3.124103 33 H 6.254624 2.773627 5.711959 4.661715 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432772 35 H 2.829528 2.319073 6.167318 3.359339 4.030420 36 H 2.444223 7.117452 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471730 6.698456 7.610594 38 H 6.755549 10.769557 12.828561 8.100746 9.168947 39 H 7.133149 9.698682 9.891046 5.820606 7.707203 40 H 4.943004 7.309103 8.047164 3.613121 5.763490 41 H 6.557758 4.515181 2.590805 2.249103 3.844426 42 H 8.805667 4.510377 2.596984 5.986500 5.856571 43 H 7.269894 2.562607 4.511652 5.762013 5.059196 44 H 3.720732 2.354478 6.370823 3.362180 2.057272 45 H 3.610632 3.924190 6.696833 2.601829 2.065473 46 H 4.260963 4.763429 5.512275 2.580577 5.224087 47 H 3.560995 4.511510 6.535879 3.916497 5.947019 48 H 4.658545 3.647244 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862629 6.724723 0.000000 9 N 9.887979 12.125610 7.632667 0.000000 10 C 1.326734 1.359329 6.169892 10.962367 0.000000 11 C 2.214935 1.322987 5.803577 11.829127 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204424 4.409228 2.984909 10.042162 4.215349 14 C 4.648531 5.826732 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973393 6.488397 1.307174 8.894327 6.195675 17 C 6.467057 8.141608 2.311201 7.761575 7.735594 18 C 5.752737 7.664186 1.378963 6.862529 7.069636 19 C 8.949637 11.195096 6.480854 1.169218 10.077564 20 C 6.247218 8.349360 2.458050 5.398906 7.556212 21 C 7.297562 9.366246 3.740245 4.834654 8.572694 22 C 8.050308 10.200506 4.881435 3.514127 9.282557 23 C 7.891224 10.129515 5.089138 2.593051 9.087893 24 C 6.929928 9.197609 4.239409 3.515103 8.134405 25 C 6.046793 8.269156 2.855915 4.836668 7.321616 26 C 3.633958 4.128094 4.444444 11.403094 4.241456 27 C 3.944168 4.393804 5.222554 11.632756 4.354683 28 C 4.908679 4.784603 6.570935 12.964347 4.998333 29 C 5.539933 4.950384 7.233167 14.021225 5.507416 30 C 5.318539 4.702981 6.698450 13.840606 5.409849 31 C 4.423026 4.283375 5.365817 12.594682 4.801954 32 H 2.100422 2.148954 6.894083 10.987820 1.081461 33 H 3.241646 2.153940 6.143618 12.582991 3.145874 34 H 3.457771 5.378904 2.000668 8.222908 4.696387 35 H 5.080277 5.893560 3.324582 10.951769 6.021819 36 H 7.355830 9.004848 3.354755 7.717033 8.605881 37 H 7.713400 9.651640 4.089351 5.638143 8.974065 38 H 8.942946 11.050330 5.844034 3.495024 10.149084 39 H 7.089307 9.363200 4.875243 3.497224 8.221806 40 H 5.459016 7.663220 2.496104 5.651276 6.721275 41 H 3.854011 4.732949 4.983018 10.861465 4.377254 42 H 6.448536 5.622484 8.307769 15.036209 6.265142 43 H 6.099125 5.219875 7.451018 14.729652 6.106367 44 H 3.298063 3.922233 3.824195 10.735834 4.121116 45 H 2.630114 4.224713 2.735018 9.027360 3.834445 46 H 5.626016 7.052876 2.956512 9.606061 6.692949 47 H 6.660809 7.842205 3.453379 10.519915 7.715253 48 H 5.891711 6.772226 4.156459 11.299702 6.749571 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708457 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910389 2.514892 1.500274 2.483938 17 C 7.098270 4.665253 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825847 8.916104 8.950533 8.913862 9.235411 20 C 7.605847 5.292485 5.289366 4.924616 5.460780 21 C 8.636750 6.387334 6.564552 6.147528 6.741831 22 C 9.598148 7.465666 7.632217 7.344281 7.854455 23 C 9.655090 7.626736 7.652583 7.541517 7.913177 24 C 8.746780 6.739026 6.594034 6.587619 6.859214 25 C 7.684859 5.525036 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895516 3.607927 2.533544 3.604943 3.644313 28 C 4.458023 4.743727 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137957 30 C 3.955892 4.385549 3.843104 4.429616 4.712993 31 C 3.282025 3.093901 2.554071 3.137296 3.689567 32 H 3.127599 4.464405 5.112795 6.634671 7.549709 33 H 1.081845 2.835851 3.693490 4.727944 5.891461 34 H 4.678838 2.639629 1.925447 2.493357 3.038000 35 H 4.661553 2.758407 2.164188 1.094523 2.151575 36 H 7.967160 5.605677 5.842035 4.944152 5.711157 37 H 8.836507 6.577313 6.873660 6.320316 7.015024 38 H 10.449346 8.352246 8.607469 8.279324 8.827951 39 H 9.029983 7.175156 6.921701 7.060613 7.207597 40 H 7.098952 4.990207 4.577617 4.591206 4.798220 41 H 4.383753 3.860811 2.731996 3.841457 3.759702 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452599 5.054858 4.690676 5.112220 5.449763 44 H 2.656469 1.091955 2.190955 2.684759 4.146545 45 H 3.294124 1.092576 2.170771 2.846432 4.223282 46 H 6.173272 4.192967 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630250 7.426638 28 C 6.122748 8.518884 7.933442 11.979818 8.807805 29 C 6.565252 8.951561 8.558272 12.997377 9.579111 30 C 5.852584 8.154457 7.944980 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061917 8.516968 7.751032 10.185368 8.072691 33 H 5.515828 7.240256 7.079806 11.542844 8.082544 34 H 2.491919 4.253090 3.245571 7.158128 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332192 9.902362 6.993501 42 H 7.629357 10.017664 9.636414 14.026526 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085726 4.702779 4.656292 9.625828 5.809355 45 H 2.637747 3.936112 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060634 47 H 2.708764 4.544409 4.408678 9.406185 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123138 9.075175 7.947806 6.724439 27 C 8.782012 9.704683 9.461759 8.220609 7.116983 28 C 10.163062 11.090742 10.831124 9.572621 8.489507 29 C 10.892957 11.918252 11.787620 10.588481 9.427117 30 C 10.339114 11.458734 11.488429 10.386131 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053375 9.629229 9.314252 8.361001 7.699288 33 H 9.091677 10.148115 10.313982 9.439598 8.297570 34 H 5.215727 6.099657 5.915435 4.758484 3.565488 35 H 6.809498 8.078181 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370147 9.180077 8.803829 7.506896 6.502189 42 H 11.972693 12.989642 12.834080 11.616246 10.474422 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799324 7.974229 8.296364 7.510669 6.251665 45 H 5.389513 6.443345 6.650229 5.853006 4.671574 46 H 6.403726 7.387321 7.278053 6.132520 4.910841 47 H 6.747082 7.898797 8.071279 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128297 5.026616 5.588488 6.201415 6.276402 33 H 3.343491 4.180210 4.582306 4.319455 3.499384 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002712 4.066437 36 H 7.256272 8.304996 9.582300 9.978378 9.131674 37 H 8.384833 9.229297 10.591898 11.206379 10.530415 38 H 10.111555 10.739030 12.125666 12.921165 12.414011 39 H 8.165599 8.256181 9.561239 10.672348 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884749 4.166889 5.139741 5.204243 4.243247 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529355 5.330206 47 H 4.012334 4.694848 5.621117 5.981810 5.465588 48 H 2.673331 3.130686 3.898246 4.278013 3.953333 31 32 33 34 35 31 C 0.000000 32 H 5.765106 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334684 5.232331 0.000000 35 H 2.809102 7.021336 4.432184 3.504574 0.000000 36 H 7.770868 9.369035 8.079061 5.293838 5.189718 37 H 9.150063 9.530276 9.187140 5.767119 6.830591 38 H 11.056212 10.482743 10.976213 7.137424 8.952039 39 H 9.440853 8.336112 9.793503 5.012671 8.070628 40 H 7.102159 7.107983 7.730249 2.716206 5.607878 41 H 3.368908 4.894421 4.872147 3.168251 4.475991 42 H 3.388129 6.874997 5.084809 6.928549 6.007213 43 H 2.136695 6.994630 3.768600 6.552640 4.549414 44 H 2.963514 5.171016 2.558621 3.554025 2.463542 45 H 4.145789 4.704926 3.727213 2.415850 3.244857 46 H 4.338611 7.416751 6.383719 2.593183 3.061133 47 H 4.487504 8.574188 6.704178 3.870358 2.512361 48 H 3.169653 7.585871 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928778 10.237815 7.437198 5.490284 42 H 11.039704 12.288913 13.997007 11.662162 9.535602 43 H 9.619782 11.152340 13.138351 11.558963 9.227514 44 H 5.561329 6.821814 8.794893 8.040387 5.806822 45 H 4.831759 5.590708 7.306863 6.367440 4.283761 46 H 5.850437 6.833832 8.405836 6.368474 4.053222 47 H 5.452656 6.920068 8.816280 7.554337 5.194633 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629421 6.213095 4.703859 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473684 6.490512 6.182860 4.678267 4.364260 47 H 4.832824 6.898154 6.074268 4.791021 4.919621 48 H 3.438909 5.178075 4.689217 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7383519340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000011 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2402 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2020 61. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000677 0.000000263 0.000001734 2 9 -0.000001061 0.000000526 0.000001384 3 9 -0.000002982 0.000000307 -0.000001030 4 8 -0.000000567 0.000000011 -0.000000509 5 7 0.000000188 0.000000046 -0.000000312 6 7 0.000000313 -0.000000218 -0.000000656 7 7 -0.000000669 -0.000000004 -0.000000614 8 7 0.000000486 -0.000000041 0.000000367 9 7 0.000003158 -0.000001037 -0.000002193 10 6 -0.000000021 -0.000000436 -0.000001207 11 6 -0.000000229 0.000000246 -0.000000090 12 6 -0.000000027 0.000000042 0.000000332 13 6 -0.000000593 0.000000043 0.000000239 14 6 -0.000000628 0.000000274 0.000000858 15 6 -0.000001228 0.000000336 0.000000727 16 6 0.000000054 0.000000170 0.000000872 17 6 0.000001356 0.000000003 0.000001244 18 6 0.000001143 -0.000000100 0.000000555 19 6 0.000002828 -0.000000642 -0.000001718 20 6 0.000001580 -0.000000258 -0.000000057 21 6 0.000002302 -0.000000371 0.000000086 22 6 0.000002709 -0.000000548 -0.000000429 23 6 0.000002405 -0.000000701 -0.000001182 24 6 0.000001673 -0.000000550 -0.000001332 25 6 0.000001284 -0.000000353 -0.000000768 26 6 -0.000001356 0.000000285 0.000000181 27 6 -0.000001797 0.000000237 -0.000000452 28 6 -0.000002421 0.000000295 -0.000000441 29 6 -0.000002730 0.000000503 0.000000160 30 6 -0.000002223 0.000000539 0.000000735 31 6 -0.000001598 0.000000403 0.000000809 32 1 0.000000114 -0.000000341 -0.000001712 33 1 -0.000000378 0.000000074 0.000000573 34 1 -0.000000152 -0.000000049 -0.000000424 35 1 -0.000000663 0.000000360 0.000001380 36 1 0.000001811 -0.000000016 0.000001560 37 1 0.000002562 -0.000000317 0.000000647 38 1 0.000003278 -0.000000617 -0.000000321 39 1 0.000001421 -0.000000601 -0.000001886 40 1 0.000000704 -0.000000303 -0.000000895 41 1 -0.000001693 0.000000116 -0.000000918 42 1 -0.000003221 0.000000566 0.000000115 43 1 -0.000002353 0.000000634 0.000001256 44 1 0.000000114 0.000000143 0.000000927 45 1 0.000000594 -0.000000050 0.000000234 46 1 -0.000001181 0.000000242 0.000000216 47 1 -0.000001204 0.000000438 0.000001196 48 1 -0.000001780 0.000000449 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 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 0.000000381 RMS 0.000000055 Search for a local minimum. Step number 66 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 66 DE= 1.68D-11 DEPred=-9.52D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00324 0.00375 0.00619 Eigenvalues --- 0.00836 0.00985 0.01152 0.01288 0.01651 Eigenvalues --- 0.01687 0.01820 0.01937 0.02047 0.02050 Eigenvalues --- 0.02101 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02242 0.02246 0.02256 0.02261 0.02404 Eigenvalues --- 0.02426 0.02584 0.03469 0.04263 0.04636 Eigenvalues --- 0.04898 0.05233 0.05420 0.05463 0.05617 Eigenvalues --- 0.05631 0.05906 0.06259 0.06926 0.07133 Eigenvalues --- 0.07508 0.08072 0.08540 0.09738 0.12575 Eigenvalues --- 0.15057 0.15679 0.15907 0.15926 0.15977 Eigenvalues --- 0.15993 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16103 0.16177 0.16440 0.17132 Eigenvalues --- 0.19385 0.19567 0.20018 0.21789 0.22062 Eigenvalues --- 0.22503 0.22922 0.23410 0.23750 0.23906 Eigenvalues --- 0.24244 0.24657 0.24856 0.24983 0.25033 Eigenvalues --- 0.25052 0.25196 0.25767 0.25973 0.28182 Eigenvalues --- 0.29451 0.29836 0.30976 0.31861 0.32027 Eigenvalues --- 0.33251 0.33706 0.34448 0.34510 0.34553 Eigenvalues --- 0.34612 0.34773 0.35031 0.35260 0.35398 Eigenvalues --- 0.35433 0.35462 0.35494 0.35535 0.35635 Eigenvalues --- 0.35942 0.36038 0.36129 0.36800 0.38645 Eigenvalues --- 0.40447 0.41500 0.41759 0.42338 0.43131 Eigenvalues --- 0.43717 0.44690 0.45305 0.45768 0.46065 Eigenvalues --- 0.46259 0.46675 0.47022 0.47176 0.47790 Eigenvalues --- 0.48008 0.48899 0.49760 0.51368 0.52435 Eigenvalues --- 0.52648 0.53275 0.55131 0.55464 0.60034 Eigenvalues --- 0.63521 0.67934 1.22654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.81257804D-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= 1.74134673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80026 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94724 0.00000 0.00000 0.00003 0.00003 -2.94722 D32 -0.82822 0.00000 0.00000 0.00002 0.00002 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23783 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.100363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119658 6.736501 2 9 0 -1.797663 10.945883 2.997553 3 9 0 2.390511 9.338949 -0.058563 4 8 0 1.183792 8.321246 4.467300 5 7 0 1.089591 11.288353 4.951489 6 7 0 2.380310 11.056169 5.306902 7 7 0 2.207912 12.979265 4.100032 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547496 3.961782 12.095197 10 6 0 2.998392 12.101616 4.772826 11 6 0 1.013050 12.426453 4.230398 12 6 0 0.044746 10.325490 5.218955 13 6 0 0.056106 9.132834 4.226558 14 6 0 -1.258602 8.306154 4.409907 15 6 0 -1.273466 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795899 4.484086 11.367618 20 6 0 0.073525 6.373558 8.739151 21 6 0 -0.236119 6.214709 10.099589 22 6 0 0.649541 5.596020 10.963732 23 6 0 1.879974 5.119879 10.482094 24 6 0 2.202340 5.275827 9.125384 25 6 0 1.306839 5.895397 8.269762 26 6 0 0.171283 9.633478 2.796611 27 6 0 1.243893 9.246864 1.991607 28 6 0 1.344329 9.730048 0.695736 29 6 0 0.411946 10.598505 0.148767 30 6 0 -0.658582 10.996631 0.942515 31 6 0 -0.756384 10.512127 2.236410 32 1 0 4.065628 12.236349 4.884232 33 1 0 0.075985 12.806621 3.845987 34 1 0 1.023094 7.875885 5.318510 35 1 0 -2.099665 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176800 6.588303 10.491739 38 1 0 0.400915 5.480829 12.013244 39 1 0 3.152175 4.908306 8.751788 40 1 0 1.554217 6.010508 7.220110 41 1 0 1.994664 8.573236 2.384643 42 1 0 0.525789 10.954941 -0.868323 43 1 0 -1.413897 11.680531 0.572687 44 1 0 -0.909036 10.855417 5.176028 45 1 0 0.183136 9.947461 6.234664 46 1 0 -0.412206 6.443207 3.702366 47 1 0 -2.183654 6.497909 3.645908 48 1 0 -1.231974 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503054 5.531111 3.007828 0.000000 6 N 6.200228 4.775009 5.633575 3.101030 1.358744 7 N 7.520324 4.625445 5.529843 4.783393 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556219 9 N 9.351185 12.653676 13.340406 9.098177 10.523901 10 C 7.374616 5.243039 5.598586 4.204440 2.082508 11 C 6.329510 3.407653 5.461252 4.115580 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930316 5.580553 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970518 18 C 2.547479 6.286253 8.831758 4.135875 5.498206 19 C 8.184978 11.528817 12.421419 8.058354 9.506642 20 C 3.980181 7.574526 9.568790 4.824406 6.287605 21 C 4.688515 8.675330 10.947517 6.178699 7.348626 22 C 6.063535 9.903023 11.769941 7.065119 8.291162 23 C 6.766138 10.172792 11.365152 6.849173 8.322402 24 C 6.302846 9.257422 10.044364 5.657717 7.403382 25 C 4.991145 7.933570 9.077082 4.512051 6.335780 26 C 5.213994 2.374770 3.628187 2.353366 2.867996 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899105 30 C 6.842981 2.350162 3.612067 4.793343 4.383273 31 C 5.525121 1.360788 4.067702 3.679825 3.373693 32 H 8.292078 6.293095 5.969269 4.879225 3.124103 33 H 6.254571 2.773579 5.712030 4.661743 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432792 35 H 2.829528 2.319078 6.167311 3.359339 4.030411 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402482 8.691191 11.471732 6.698459 7.610608 38 H 6.755548 10.769552 12.828567 8.100749 9.168969 39 H 7.133149 9.698683 9.891057 5.820612 7.707238 40 H 4.943004 7.309104 8.047173 3.613126 5.763519 41 H 6.557756 4.515181 2.590805 2.249105 3.844440 42 H 8.805661 4.510377 2.596984 5.986501 5.856556 43 H 7.269886 2.562607 4.511652 5.762013 5.059166 44 H 3.720699 2.354485 6.370843 3.362179 2.057270 45 H 3.610646 3.924194 6.696828 2.601819 2.065475 46 H 4.260967 4.763439 5.512272 2.580575 5.224092 47 H 3.561002 4.511522 6.535870 3.916496 5.947018 48 H 4.658548 3.647259 4.817543 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862668 6.724744 0.000000 9 N 9.888053 12.125681 7.632667 0.000000 10 C 1.326734 1.359330 6.169928 10.962460 0.000000 11 C 2.214936 1.322986 5.803584 11.829164 2.083586 12 C 2.448773 3.601916 3.330254 10.002436 3.475296 13 C 3.204417 4.409231 2.984910 10.042164 4.215344 14 C 4.648534 5.826724 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341539 6.713649 16 C 4.973414 6.488397 1.307174 8.894328 6.195690 17 C 6.467094 8.141609 2.311201 7.761574 7.735622 18 C 5.752782 7.664205 1.378963 6.862529 7.069678 19 C 8.949708 11.195160 6.480854 1.169218 10.077652 20 C 6.247275 8.349395 2.458050 5.398906 7.556271 21 C 7.297622 9.366280 3.740245 4.834654 8.572756 22 C 8.050374 10.200550 4.881435 3.514127 9.282630 23 C 7.891293 10.129572 5.089138 2.593051 9.087974 24 C 6.929995 9.197671 4.239409 3.515103 8.134486 25 C 6.046855 8.269207 2.855915 4.836668 7.321686 26 C 3.633925 4.128082 4.444445 11.403098 4.241424 27 C 3.944136 4.393815 5.222555 11.632764 4.354659 28 C 4.908636 4.784603 6.570936 12.964356 4.998292 29 C 5.539879 4.950354 7.233167 14.021232 5.507355 30 C 5.318484 4.702929 6.698450 13.840610 5.409780 31 C 4.422980 4.283329 5.365817 12.594684 4.801898 32 H 2.100421 2.148954 6.894129 10.987945 1.081461 33 H 3.241646 2.153940 6.143609 12.583005 3.145874 34 H 3.457799 5.378938 2.000671 8.222913 4.696422 35 H 5.080271 5.893536 3.324582 10.951769 6.021803 36 H 7.355869 9.004847 3.354755 7.717033 8.605910 37 H 7.713455 9.651663 4.089351 5.638143 8.974119 38 H 8.943012 11.050372 5.844034 3.495024 10.149157 39 H 7.089375 9.363271 4.875243 3.497223 8.221891 40 H 5.459074 7.663274 2.496104 5.651275 6.721342 41 H 3.853995 4.732983 4.983020 10.861475 4.377254 42 H 6.448480 5.622453 8.307769 15.036217 6.265076 43 H 6.099068 5.219806 7.451018 14.729655 6.106289 44 H 3.298065 3.922228 3.824173 10.735817 4.121114 45 H 2.630123 4.224714 2.735023 9.027354 3.834452 46 H 5.626020 7.052887 2.956509 9.606056 6.692956 47 H 6.660811 7.842198 3.453377 10.519910 7.715250 48 H 5.891696 6.772217 4.156457 11.299698 6.749554 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395299 2.910386 2.514891 1.500274 2.483938 17 C 7.098254 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825879 8.916103 8.950534 8.913861 9.235408 20 C 7.605860 5.292483 5.289367 4.924616 5.460778 21 C 8.636758 6.387331 6.564552 6.147528 6.741829 22 C 9.598164 7.465663 7.632217 7.344281 7.854453 23 C 9.655118 7.626735 7.652584 7.541517 7.913174 24 C 8.746814 6.739027 6.594037 6.587619 6.859210 25 C 7.684886 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895544 3.607931 2.533545 3.604940 3.644309 28 C 4.458047 4.743730 3.805638 4.753712 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955871 4.385549 3.843104 4.429615 4.712997 31 C 3.282001 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634670 7.549704 33 H 1.081845 2.835847 3.693500 4.727931 5.891460 34 H 4.678863 2.639629 1.925447 2.493356 3.037997 35 H 4.661530 2.758409 2.164188 1.094523 2.151576 36 H 7.967140 5.605670 5.842033 4.944152 5.711159 37 H 8.836505 6.577309 6.873659 6.320316 7.015023 38 H 10.449359 8.352243 8.607469 8.279324 8.827949 39 H 9.030025 7.175159 6.921704 7.060613 7.207593 40 H 7.098985 4.990209 4.577620 4.591206 4.798216 41 H 4.383796 3.860816 2.731997 3.841453 3.759694 42 H 5.329139 6.138612 5.431250 6.169265 6.104892 43 H 4.452563 5.054857 4.690676 5.112220 5.449768 44 H 2.656461 1.091955 2.190955 2.684750 4.146540 45 H 3.294122 1.092576 2.170771 2.846443 4.223288 46 H 6.173282 4.192967 2.779961 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630257 7.426642 28 C 6.122746 8.518882 7.933443 11.979826 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852582 8.154452 7.944979 12.768298 9.093751 31 C 4.508961 6.789747 6.584482 11.503693 7.752557 32 H 7.061938 8.517011 7.751089 10.185484 8.072769 33 H 5.515804 7.240215 7.079785 11.542853 8.082534 34 H 2.491921 4.253092 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993506 42 H 7.629354 10.017660 9.636413 14.026532 10.653505 43 H 6.493647 8.696811 8.632099 13.639712 9.852285 44 H 3.085702 4.702746 4.656264 9.625808 5.809331 45 H 2.637759 3.936122 3.486973 7.938653 4.365462 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210167 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075178 7.947810 6.724443 27 C 8.782015 9.704687 9.461765 8.220616 7.116989 28 C 10.163064 11.090747 10.831130 9.572629 8.489513 29 C 10.892957 11.918254 11.787625 10.588487 9.427122 30 C 10.339113 11.458734 11.488431 10.386135 9.141883 31 C 8.975971 10.114884 10.198923 9.144990 7.872257 32 H 9.053459 9.629327 9.314360 8.361105 7.699377 33 H 9.091658 10.148105 10.313986 9.439612 8.297579 34 H 5.215730 6.099661 5.915439 4.758488 3.565492 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180084 8.803837 7.506905 6.502196 42 H 11.972694 12.989645 12.834085 11.616253 10.474427 43 H 11.046458 12.216909 12.332401 11.280338 10.005756 44 H 6.799297 7.974204 8.296343 7.510652 6.251647 45 H 5.389514 6.443343 6.650224 5.853000 4.671569 46 H 6.403724 7.387318 7.278049 6.132515 4.910837 47 H 6.747081 7.898794 8.071275 7.124260 5.824654 48 H 7.806996 8.905294 8.910974 7.801738 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128257 5.026578 5.588427 6.201335 6.276320 33 H 3.343517 4.180263 4.582366 4.319500 3.499400 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991276 4.939997 5.002706 4.066433 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384833 9.229299 10.591899 11.206378 10.530412 38 H 10.111556 10.739034 12.125670 12.921167 12.414010 39 H 8.165605 8.256190 9.561248 10.672356 10.610104 40 H 5.882666 6.156910 7.513087 8.506373 8.316615 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884762 4.166904 5.139759 5.204263 4.243266 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788378 5.529358 5.330211 47 H 4.012334 4.694843 5.621111 5.981808 5.465590 48 H 2.673332 3.130679 3.898240 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765041 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334722 5.232351 0.000000 35 H 2.809100 7.021321 4.432154 3.504575 0.000000 36 H 7.770864 9.369081 8.079013 5.293840 5.189718 37 H 9.150060 9.530352 9.187109 5.767122 6.830591 38 H 11.056210 10.482843 10.976197 7.137427 8.952040 39 H 9.440857 8.336222 9.793528 5.012675 8.070629 40 H 7.102162 7.108066 7.730266 2.716211 5.607879 41 H 3.368908 4.894409 4.872207 3.168252 4.475985 42 H 3.388129 6.874907 5.084855 6.928549 6.007207 43 H 2.136695 6.994537 3.768596 6.552640 4.549411 44 H 2.963529 5.171016 2.558608 3.554017 2.463536 45 H 4.145790 4.704935 3.727204 2.415843 3.244875 46 H 4.338617 7.416758 6.383729 2.593178 3.061133 47 H 4.487508 8.574186 6.704166 3.870355 2.512361 48 H 3.169661 7.585849 5.750040 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437208 5.490292 42 H 11.039699 12.288911 13.997009 11.662171 9.535608 43 H 9.619776 11.152336 13.138348 11.558968 9.227518 44 H 5.561295 6.821784 8.794867 8.040374 5.806808 45 H 4.831768 5.590712 7.306862 6.367432 4.283756 46 H 5.850439 6.833831 8.405833 6.368468 4.053217 47 H 5.452659 6.920067 8.816278 7.554331 5.194627 48 H 6.739178 8.085938 9.891294 8.070150 5.696591 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629434 6.213116 4.703876 0.000000 45 H 4.471330 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490515 6.182867 4.678260 4.364260 47 H 4.832816 6.898151 6.074272 4.791012 4.919631 48 H 3.438898 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7386219744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1610. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 0.000000167 0.000001711 2 9 -0.000001170 0.000000386 0.000001399 3 9 -0.000002920 0.000000285 -0.000001081 4 8 -0.000000575 0.000000022 -0.000000477 5 7 -0.000000145 -0.000000217 0.000000038 6 7 -0.000000057 -0.000000163 -0.000001117 7 7 0.000000145 -0.000000179 -0.000000594 8 7 0.000000401 0.000000012 0.000000290 9 7 0.000003183 -0.000000827 -0.000002184 10 6 0.000000034 0.000000050 -0.000001102 11 6 -0.000000275 -0.000000089 0.000000088 12 6 0.000000175 0.000000084 0.000000303 13 6 -0.000000658 0.000000199 0.000000149 14 6 -0.000000541 0.000000271 0.000000876 15 6 -0.000001253 0.000000371 0.000000785 16 6 0.000000250 0.000000121 0.000000951 17 6 0.000001321 0.000000045 0.000001301 18 6 0.000001135 -0.000000109 0.000000471 19 6 0.000002787 -0.000001056 -0.000001740 20 6 0.000001568 -0.000000292 -0.000000063 21 6 0.000002314 -0.000000389 0.000000113 22 6 0.000002724 -0.000000525 -0.000000478 23 6 0.000002428 -0.000000530 -0.000001152 24 6 0.000001663 -0.000000518 -0.000001300 25 6 0.000001251 -0.000000362 -0.000000785 26 6 -0.000001319 0.000000243 0.000000213 27 6 -0.000001856 0.000000202 -0.000000442 28 6 -0.000002571 0.000000381 -0.000000439 29 6 -0.000002669 0.000000458 0.000000134 30 6 -0.000002221 0.000000515 0.000000821 31 6 -0.000001497 0.000000436 0.000000747 32 1 0.000000031 -0.000000338 -0.000001712 33 1 -0.000000498 0.000000278 0.000000483 34 1 -0.000000145 -0.000000075 -0.000000455 35 1 -0.000000686 0.000000399 0.000001380 36 1 0.000001832 0.000000018 0.000001555 37 1 0.000002557 -0.000000306 0.000000663 38 1 0.000003285 -0.000000612 -0.000000314 39 1 0.000001437 -0.000000602 -0.000001887 40 1 0.000000705 -0.000000283 -0.000000906 41 1 -0.000001683 0.000000111 -0.000000881 42 1 -0.000003220 0.000000569 0.000000130 43 1 -0.000002356 0.000000644 0.000001251 44 1 0.000000062 0.000000165 0.000000881 45 1 0.000000555 -0.000000064 0.000000209 46 1 -0.000001186 0.000000239 0.000000219 47 1 -0.000001217 0.000000424 0.000001196 48 1 -0.000001775 0.000000439 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 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 0.000000430 RMS 0.000000060 Search for a local minimum. Step number 67 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 67 DE= -1.36D-12 DEPred=-1.10D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00225 0.00323 0.00379 0.00622 Eigenvalues --- 0.00837 0.00991 0.01152 0.01287 0.01650 Eigenvalues --- 0.01686 0.01820 0.01938 0.02047 0.02051 Eigenvalues --- 0.02098 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02242 0.02246 0.02256 0.02261 0.02403 Eigenvalues --- 0.02420 0.02578 0.03487 0.04286 0.04639 Eigenvalues --- 0.04892 0.05230 0.05398 0.05470 0.05617 Eigenvalues --- 0.05631 0.05911 0.06340 0.06906 0.07129 Eigenvalues --- 0.07510 0.08088 0.08532 0.09738 0.12585 Eigenvalues --- 0.15053 0.15671 0.15915 0.15926 0.15977 Eigenvalues --- 0.15993 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16103 0.16179 0.16437 0.17129 Eigenvalues --- 0.19366 0.19570 0.20115 0.21815 0.22056 Eigenvalues --- 0.22502 0.22922 0.23399 0.23760 0.23851 Eigenvalues --- 0.24246 0.24652 0.24858 0.24987 0.25036 Eigenvalues --- 0.25052 0.25197 0.25767 0.26005 0.28195 Eigenvalues --- 0.29459 0.29854 0.30960 0.31842 0.32064 Eigenvalues --- 0.33279 0.33714 0.34448 0.34511 0.34553 Eigenvalues --- 0.34611 0.34771 0.35033 0.35260 0.35398 Eigenvalues --- 0.35434 0.35462 0.35494 0.35535 0.35645 Eigenvalues --- 0.35941 0.36031 0.36132 0.36800 0.38615 Eigenvalues --- 0.40434 0.41502 0.41765 0.42339 0.43119 Eigenvalues --- 0.43690 0.44675 0.45301 0.45765 0.46091 Eigenvalues --- 0.46258 0.46675 0.47021 0.47175 0.47797 Eigenvalues --- 0.48007 0.48900 0.49742 0.51395 0.52411 Eigenvalues --- 0.52625 0.53248 0.55163 0.55459 0.60103 Eigenvalues --- 0.63454 0.68014 1.22660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.62663645D-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= 1.65098366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94722 -0.00000 0.00000 -0.00003 -0.00003 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00003 -0.00003 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00002 -0.00002 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.284857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889992 8.119642 6.736497 2 9 0 -1.797687 10.945869 2.997538 3 9 0 2.390511 9.338964 -0.058560 4 8 0 1.183782 8.321254 4.467298 5 7 0 1.089595 11.288341 4.951500 6 7 0 2.380299 11.056146 5.306960 7 7 0 2.207969 12.979228 4.100059 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547519 3.961814 12.095191 10 6 0 2.998413 12.101579 4.772894 11 6 0 1.013094 12.426433 4.230391 12 6 0 0.044730 10.325495 5.218947 13 6 0 0.056093 9.132837 4.226553 14 6 0 -1.258612 8.306154 4.409904 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413326 7.884816 5.841462 17 6 0 -2.156260 7.391108 8.101586 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795916 4.484108 11.367611 20 6 0 0.073527 6.373564 8.739147 21 6 0 -0.236114 6.214713 10.099585 22 6 0 0.649551 5.596029 10.963728 23 6 0 1.879987 5.119895 10.482089 24 6 0 2.202350 5.275846 9.125378 25 6 0 1.306844 5.895410 8.269757 26 6 0 0.171270 9.633480 2.796606 27 6 0 1.243886 9.246873 1.991606 28 6 0 1.344323 9.730056 0.695735 29 6 0 0.411937 10.598506 0.148762 30 6 0 -0.658597 10.996625 0.942506 31 6 0 -0.756401 10.512121 2.236401 32 1 0 4.065647 12.236299 4.884336 33 1 0 0.076049 12.806609 3.845941 34 1 0 1.023085 7.875894 5.318508 35 1 0 -2.099678 8.957343 4.151949 36 1 0 -2.712870 7.262597 9.018673 37 1 0 -1.176796 6.588302 10.491736 38 1 0 0.400926 5.480837 12.013240 39 1 0 3.152187 4.908331 8.751781 40 1 0 1.554221 6.010523 7.220104 41 1 0 1.994660 8.573250 2.384646 42 1 0 0.525781 10.954943 -0.868327 43 1 0 -1.413917 11.680519 0.572674 44 1 0 -0.909044 10.855435 5.176001 45 1 0 0.183096 9.947468 6.234660 46 1 0 -0.412213 6.443210 3.702360 47 1 0 -2.183662 6.497908 3.645905 48 1 0 -1.231987 7.385325 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391102 3.503092 5.531108 3.007812 0.000000 6 N 6.200209 4.775057 5.633616 3.101020 1.358744 7 N 7.520344 4.625515 5.529825 4.783362 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556203 9 N 9.351185 12.653677 13.340393 9.098171 10.523864 10 C 7.374610 5.243104 5.598619 4.204419 2.082509 11 C 6.329542 3.407710 5.461213 4.115551 1.349483 12 C 3.972573 2.951953 5.859012 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767917 3.930304 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498192 19 C 8.184978 11.528819 12.421408 8.058349 9.506608 20 C 3.980181 7.574529 9.568786 4.824402 6.287583 21 C 4.688516 8.675334 10.947512 6.178696 7.348604 22 C 6.063535 9.903027 11.769933 7.065115 8.291136 23 C 6.766138 10.172795 11.365142 6.849168 8.322371 24 C 6.302846 9.257423 10.044354 5.657711 7.403349 25 C 4.991145 7.933571 9.077074 4.512046 6.335751 26 C 5.213998 2.374770 3.628187 2.353365 2.868006 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539237 29 C 7.774687 3.621964 2.354609 4.942810 4.899121 30 C 6.842988 2.350162 3.612067 4.793342 4.383299 31 C 5.525127 1.360788 4.067702 3.679825 3.373720 32 H 8.292061 6.293164 5.969326 4.879206 3.124103 33 H 6.254628 2.773631 5.711954 4.661713 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432771 35 H 2.829528 2.319073 6.167319 3.359339 4.030421 36 H 2.444223 7.117452 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471729 6.698455 7.610592 38 H 6.755549 10.769557 12.828560 8.100745 9.168944 39 H 7.133149 9.698682 9.891045 5.820606 7.707201 40 H 4.943003 7.309104 8.047164 3.613121 5.763489 41 H 6.557758 4.515181 2.590805 2.249103 3.844425 42 H 8.805668 4.510377 2.596985 5.986500 5.856572 43 H 7.269894 2.562607 4.511652 5.762013 5.059199 44 H 3.720735 2.354478 6.370822 3.362180 2.057272 45 H 3.610631 3.924190 6.696833 2.601829 2.065473 46 H 4.260962 4.763428 5.512275 2.580577 5.224086 47 H 3.560995 4.511509 6.535879 3.916497 5.947019 48 H 4.658544 3.647243 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862627 6.724722 0.000000 9 N 9.887974 12.125604 7.632667 0.000000 10 C 1.326734 1.359329 6.169890 10.962360 0.000000 11 C 2.214935 1.322987 5.803576 11.829124 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204424 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826732 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973391 6.488397 1.307174 8.894327 6.195674 17 C 6.467055 8.141609 2.311201 7.761575 7.735592 18 C 5.752734 7.664185 1.378963 6.862529 7.069633 19 C 8.949632 11.195091 6.480854 1.169218 10.077558 20 C 6.247213 8.349358 2.458050 5.398906 7.556208 21 C 7.297557 9.366243 3.740245 4.834653 8.572689 22 C 8.050303 10.200501 4.881435 3.514127 9.282551 23 C 7.891219 10.129510 5.089137 2.593051 9.087887 24 C 6.929924 9.197606 4.239409 3.515103 8.134400 25 C 6.046790 8.269153 2.855915 4.836668 7.321611 26 C 3.633960 4.128095 4.444444 11.403093 4.241458 27 C 3.944171 4.393804 5.222553 11.632756 4.354684 28 C 4.908682 4.784604 6.570935 12.964346 4.998336 29 C 5.539936 4.950386 7.233167 14.021224 5.507420 30 C 5.318543 4.702984 6.698450 13.840605 5.409854 31 C 4.423030 4.283378 5.365817 12.594681 4.801958 32 H 2.100422 2.148954 6.894079 10.987811 1.081461 33 H 3.241646 2.153940 6.143619 12.582989 3.145874 34 H 3.457769 5.378902 2.000667 8.222908 4.696385 35 H 5.080277 5.893562 3.324582 10.951769 6.021821 36 H 7.355828 9.004848 3.354755 7.717033 8.605879 37 H 7.713394 9.651637 4.089351 5.638143 8.974060 38 H 8.942940 11.050325 5.844034 3.495024 10.149078 39 H 7.089304 9.363196 4.875243 3.497223 8.221801 40 H 5.459014 7.663218 2.496104 5.651276 6.721271 41 H 3.854012 4.732947 4.983018 10.861464 4.377254 42 H 6.448540 5.622487 8.307769 15.036208 6.265147 43 H 6.099130 5.219880 7.451018 14.729652 6.106373 44 H 3.298063 3.922234 3.824196 10.735835 4.121116 45 H 2.630113 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052876 2.956512 9.606062 6.692948 47 H 6.660809 7.842206 3.453380 10.519916 7.715253 48 H 5.891712 6.772227 4.156460 11.299703 6.749572 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708458 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395308 2.910390 2.514892 1.500274 2.483938 17 C 7.098271 4.665253 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825844 8.916103 8.950532 8.913861 9.235412 20 C 7.605846 5.292485 5.289366 4.924616 5.460781 21 C 8.636748 6.387333 6.564552 6.147528 6.741831 22 C 9.598146 7.465665 7.632216 7.344281 7.854456 23 C 9.655088 7.626735 7.652582 7.541517 7.913178 24 C 8.746778 6.739027 6.594034 6.587619 6.859214 25 C 7.684857 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895514 3.607927 2.533544 3.604943 3.644314 28 C 4.458021 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955894 4.385549 3.843104 4.429616 4.712993 31 C 3.282027 3.093901 2.554071 3.137295 3.689567 32 H 3.127599 4.464405 5.112796 6.634671 7.549709 33 H 1.081845 2.835851 3.693489 4.727945 5.891462 34 H 4.678836 2.639628 1.925447 2.493357 3.038001 35 H 4.661554 2.758407 2.164188 1.094523 2.151575 36 H 7.967162 5.605678 5.842035 4.944152 5.711157 37 H 8.836506 6.577312 6.873659 6.320316 7.015025 38 H 10.449344 8.352245 8.607468 8.279324 8.827951 39 H 9.029980 7.175157 6.921701 7.060613 7.207597 40 H 7.098951 4.990208 4.577617 4.591206 4.798220 41 H 4.383750 3.860811 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452602 5.054859 4.690676 5.112220 5.449762 44 H 2.656469 1.091955 2.190955 2.684760 4.146546 45 H 3.294125 1.092576 2.170771 2.846431 4.223281 46 H 6.173271 4.192968 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583381 10.630250 7.426638 28 C 6.122748 8.518884 7.933442 11.979818 8.807805 29 C 6.565252 8.951561 8.558272 12.997377 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061915 8.516966 7.751028 10.185360 8.072686 33 H 5.515830 7.240259 7.079808 11.542843 8.082545 34 H 2.491919 4.253090 3.245571 7.158127 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332192 9.902362 6.993501 42 H 7.629357 10.017664 9.636414 14.026525 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085728 4.702782 4.656294 9.625829 5.809357 45 H 2.637746 3.936112 3.486968 7.938660 4.365461 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123137 9.075175 7.947805 6.724439 27 C 8.782011 9.704682 9.461758 8.220609 7.116983 28 C 10.163061 11.090742 10.831123 9.572621 8.489507 29 C 10.892956 11.918251 11.787620 10.588480 9.427117 30 C 10.339114 11.458733 11.488429 10.386131 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053368 9.629221 9.314244 8.360994 7.699282 33 H 9.091677 10.148115 10.313981 9.439597 8.297570 34 H 5.215726 6.099656 5.915435 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311401 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370146 9.180077 8.803828 7.506895 6.502188 42 H 11.972693 12.989642 12.834079 11.616246 10.474422 43 H 11.046460 12.216911 12.332399 11.280335 10.005754 44 H 6.799325 7.974230 8.296365 7.510670 6.251667 45 H 5.389512 6.443344 6.650229 5.853007 4.671575 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747083 7.898797 8.071280 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128300 5.026619 5.588492 6.201421 6.276408 33 H 3.343489 4.180206 4.582302 4.319453 3.499383 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131675 37 H 8.384833 9.229297 10.591897 11.206379 10.530415 38 H 10.111554 10.739029 12.125666 12.921164 12.414010 39 H 8.165599 8.256181 9.561238 10.672348 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884749 4.166888 5.139739 5.204242 4.243246 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529355 5.330205 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278012 3.953332 31 32 33 34 35 31 C 0.000000 32 H 5.765111 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334681 5.232330 0.000000 35 H 2.809102 7.021337 4.432186 3.504574 0.000000 36 H 7.770869 9.369032 8.079065 5.293838 5.189718 37 H 9.150063 9.530268 9.187140 5.767118 6.830590 38 H 11.056211 10.482734 10.976212 7.137423 8.952039 39 H 9.440853 8.336106 9.793502 5.012671 8.070628 40 H 7.102159 7.107979 7.730249 2.716207 5.607879 41 H 3.368908 4.894422 4.872143 3.168251 4.475991 42 H 3.388129 6.875003 5.084806 6.928549 6.007213 43 H 2.136695 6.994636 3.768601 6.552640 4.549414 44 H 2.963513 5.171016 2.558622 3.554025 2.463542 45 H 4.145789 4.704925 3.727213 2.415851 3.244856 46 H 4.338610 7.416750 6.383718 2.593184 3.061133 47 H 4.487503 8.574189 6.704179 3.870358 2.512361 48 H 3.169653 7.585872 5.750034 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928777 10.237814 7.437198 5.490284 42 H 11.039704 12.288912 13.997007 11.662162 9.535602 43 H 9.619783 11.152340 13.138350 11.558963 9.227514 44 H 5.561332 6.821815 8.794894 8.040389 5.806824 45 H 4.831758 5.590707 7.306862 6.367441 4.283763 46 H 5.850437 6.833833 8.405836 6.368474 4.053222 47 H 5.452655 6.920069 8.816281 7.554337 5.194633 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629420 6.213093 4.703857 0.000000 45 H 4.471336 7.182261 6.132862 1.771421 0.000000 46 H 3.473684 6.490512 6.182859 4.678268 4.364260 47 H 4.832825 6.898154 6.074267 4.791021 4.919620 48 H 3.438910 5.178075 4.689216 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418584 0.0696897 0.0645944 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 3124.7383370276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000012 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1105 591. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000680 0.000000268 0.000001731 2 9 -0.000001054 0.000000537 0.000001379 3 9 -0.000002986 0.000000308 -0.000001029 4 8 -0.000000567 0.000000014 -0.000000515 5 7 0.000000218 0.000000053 -0.000000330 6 7 0.000000323 -0.000000220 -0.000000623 7 7 -0.000000728 0.000000001 -0.000000611 8 7 0.000000489 -0.000000040 0.000000376 9 7 0.000003159 -0.000001047 -0.000002192 10 6 -0.000000019 -0.000000462 -0.000001221 11 6 -0.000000226 0.000000281 -0.000000102 12 6 -0.000000039 0.000000043 0.000000331 13 6 -0.000000593 0.000000027 0.000000241 14 6 -0.000000630 0.000000276 0.000000860 15 6 -0.000001229 0.000000334 0.000000725 16 6 0.000000041 0.000000170 0.000000865 17 6 0.000001363 0.000000003 0.000001242 18 6 0.000001143 -0.000000108 0.000000562 19 6 0.000002826 -0.000000624 -0.000001716 20 6 0.000001582 -0.000000256 -0.000000057 21 6 0.000002301 -0.000000371 0.000000079 22 6 0.000002705 -0.000000547 -0.000000427 23 6 0.000002410 -0.000000709 -0.000001187 24 6 0.000001671 -0.000000550 -0.000001335 25 6 0.000001285 -0.000000351 -0.000000764 26 6 -0.000001358 0.000000290 0.000000180 27 6 -0.000001792 0.000000238 -0.000000454 28 6 -0.000002411 0.000000289 -0.000000440 29 6 -0.000002736 0.000000506 0.000000161 30 6 -0.000002224 0.000000540 0.000000734 31 6 -0.000001602 0.000000402 0.000000812 32 1 0.000000120 -0.000000341 -0.000001714 33 1 -0.000000367 0.000000057 0.000000577 34 1 -0.000000154 -0.000000047 -0.000000423 35 1 -0.000000661 0.000000358 0.000001380 36 1 0.000001810 -0.000000015 0.000001560 37 1 0.000002562 -0.000000319 0.000000647 38 1 0.000003277 -0.000000617 -0.000000320 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000705 -0.000000306 -0.000000892 41 1 -0.000001693 0.000000116 -0.000000919 42 1 -0.000003220 0.000000566 0.000000113 43 1 -0.000002353 0.000000634 0.000001257 44 1 0.000000118 0.000000140 0.000000932 45 1 0.000000597 -0.000000050 0.000000238 46 1 -0.000001179 0.000000242 0.000000216 47 1 -0.000001203 0.000000438 0.000001196 48 1 -0.000001780 0.000000449 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000063 Search for a local minimum. Step number 68 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 68 DE= 2.68D-11 DEPred=-1.28D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00324 0.00375 0.00618 Eigenvalues --- 0.00836 0.00985 0.01154 0.01288 0.01651 Eigenvalues --- 0.01688 0.01820 0.01937 0.02047 0.02050 Eigenvalues --- 0.02101 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02234 Eigenvalues --- 0.02242 0.02246 0.02255 0.02260 0.02404 Eigenvalues --- 0.02427 0.02587 0.03470 0.04262 0.04638 Eigenvalues --- 0.04899 0.05233 0.05423 0.05463 0.05617 Eigenvalues --- 0.05631 0.05906 0.06255 0.06929 0.07130 Eigenvalues --- 0.07510 0.08069 0.08542 0.09740 0.12575 Eigenvalues --- 0.15055 0.15679 0.15908 0.15926 0.15977 Eigenvalues --- 0.15993 0.15999 0.16002 0.16007 0.16016 Eigenvalues --- 0.16022 0.16103 0.16177 0.16443 0.17131 Eigenvalues --- 0.19385 0.19579 0.20007 0.21792 0.22063 Eigenvalues --- 0.22504 0.22923 0.23408 0.23752 0.23912 Eigenvalues --- 0.24246 0.24654 0.24858 0.24983 0.25035 Eigenvalues --- 0.25052 0.25207 0.25769 0.25972 0.28200 Eigenvalues --- 0.29448 0.29839 0.30983 0.31862 0.32037 Eigenvalues --- 0.33254 0.33707 0.34449 0.34513 0.34553 Eigenvalues --- 0.34611 0.34775 0.35034 0.35261 0.35398 Eigenvalues --- 0.35433 0.35462 0.35494 0.35535 0.35638 Eigenvalues --- 0.35943 0.36043 0.36129 0.36805 0.38651 Eigenvalues --- 0.40452 0.41501 0.41763 0.42339 0.43128 Eigenvalues --- 0.43718 0.44699 0.45307 0.45758 0.46049 Eigenvalues --- 0.46266 0.46675 0.47025 0.47177 0.47793 Eigenvalues --- 0.48008 0.48894 0.49762 0.51367 0.52437 Eigenvalues --- 0.52676 0.53299 0.55140 0.55461 0.60031 Eigenvalues --- 0.63531 0.67987 1.22658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.00395685D-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= 1.74116528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66265 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94724 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00003 0.00003 -2.95485 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87420 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.432347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797661 10.945884 2.997554 3 9 0 2.390511 9.338949 -0.058563 4 8 0 1.183793 8.321246 4.467301 5 7 0 1.089590 11.288353 4.951489 6 7 0 2.380311 11.056170 5.306898 7 7 0 2.207909 12.979268 4.100031 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547495 3.961781 12.095197 10 6 0 2.998391 12.101619 4.772822 11 6 0 1.013047 12.426455 4.230399 12 6 0 0.044747 10.325490 5.218956 13 6 0 0.056106 9.132834 4.226558 14 6 0 -1.258601 8.306154 4.409907 15 6 0 -1.273466 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795898 4.484085 11.367618 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214710 10.099590 22 6 0 0.649541 5.596020 10.963733 23 6 0 1.879974 5.119878 10.482095 24 6 0 2.202339 5.275825 9.125384 25 6 0 1.306838 5.895395 8.269762 26 6 0 0.171284 9.633478 2.796611 27 6 0 1.243894 9.246864 1.991607 28 6 0 1.344329 9.730047 0.695736 29 6 0 0.411947 10.598505 0.148768 30 6 0 -0.658581 10.996631 0.942516 31 6 0 -0.756383 10.512127 2.236411 32 1 0 4.065627 12.236352 4.884226 33 1 0 0.075981 12.806622 3.845990 34 1 0 1.023095 7.875885 5.318510 35 1 0 -2.099664 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176799 6.588305 10.491740 38 1 0 0.400915 5.480830 12.013245 39 1 0 3.152174 4.908303 8.751788 40 1 0 1.554216 6.010506 7.220109 41 1 0 1.994665 8.573235 2.384643 42 1 0 0.525789 10.954941 -0.868322 43 1 0 -1.413896 11.680532 0.572688 44 1 0 -0.909036 10.855416 5.176030 45 1 0 0.183139 9.947461 6.234664 46 1 0 -0.412205 6.443207 3.702367 47 1 0 -2.183653 6.497909 3.645908 48 1 0 -1.231973 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503051 5.531111 3.007830 0.000000 6 N 6.200230 4.775006 5.633572 3.101031 1.358744 7 N 7.520324 4.625440 5.529844 4.783395 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556220 9 N 9.351185 12.653675 13.340406 9.098177 10.523903 10 C 7.374617 5.243035 5.598584 4.204441 2.082508 11 C 6.329508 3.407650 5.461254 4.115582 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930316 5.580552 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970518 18 C 2.547479 6.286252 8.831758 4.135875 5.498207 19 C 8.184978 11.528817 12.421420 8.058354 9.506644 20 C 3.980181 7.574526 9.568791 4.824406 6.287606 21 C 4.688515 8.675329 10.947517 6.178699 7.348626 22 C 6.063534 9.903022 11.769941 7.065119 8.291163 23 C 6.766138 10.172792 11.365152 6.849173 8.322404 24 C 6.302846 9.257422 10.044365 5.657717 7.403385 25 C 4.991145 7.933570 9.077082 4.512051 6.335782 26 C 5.213994 2.374770 3.628187 2.353366 2.867995 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029292 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899104 30 C 6.842981 2.350162 3.612067 4.793343 4.383271 31 C 5.525121 1.360788 4.067702 3.679825 3.373691 32 H 8.292079 6.293090 5.969265 4.879226 3.124103 33 H 6.254568 2.773576 5.712034 4.661745 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432793 35 H 2.829528 2.319078 6.167310 3.359339 4.030411 36 H 2.444223 7.117445 10.618472 6.084381 6.870757 37 H 4.402482 8.691190 11.471732 6.698458 7.610608 38 H 6.755548 10.769551 12.828567 8.100749 9.168970 39 H 7.133149 9.698683 9.891058 5.820613 7.707241 40 H 4.943004 7.309105 8.047173 3.613127 5.763523 41 H 6.557756 4.515181 2.590805 2.249105 3.844441 42 H 8.805661 4.510377 2.596985 5.986501 5.856555 43 H 7.269886 2.562607 4.511652 5.762013 5.059164 44 H 3.720697 2.354485 6.370844 3.362179 2.057270 45 H 3.610647 3.924194 6.696827 2.601818 2.065475 46 H 4.260967 4.763439 5.512271 2.580575 5.224093 47 H 3.561002 4.511522 6.535869 3.916496 5.947018 48 H 4.658548 3.647260 4.817542 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862670 6.724745 0.000000 9 N 9.888058 12.125685 7.632667 0.000000 10 C 1.326734 1.359330 6.169930 10.962466 0.000000 11 C 2.214936 1.322986 5.803584 11.829167 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204417 4.409231 2.984910 10.042164 4.215344 14 C 4.648534 5.826724 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973415 6.488397 1.307174 8.894328 6.195691 17 C 6.467096 8.141610 2.311201 7.761574 7.735624 18 C 5.752785 7.664206 1.378963 6.862529 7.069681 19 C 8.949712 11.195164 6.480854 1.169218 10.077657 20 C 6.247278 8.349398 2.458050 5.398906 7.556275 21 C 7.297625 9.366281 3.740245 4.834653 8.572759 22 C 8.050378 10.200552 4.881435 3.514127 9.282634 23 C 7.891297 10.129575 5.089138 2.593051 9.087979 24 C 6.930000 9.197675 4.239409 3.515103 8.134492 25 C 6.046860 8.269211 2.855915 4.836668 7.321691 26 C 3.633923 4.128081 4.444445 11.403098 4.241422 27 C 3.944134 4.393816 5.222555 11.632765 4.354657 28 C 4.908633 4.784603 6.570936 12.964357 4.998289 29 C 5.539876 4.950353 7.233167 14.021232 5.507351 30 C 5.318481 4.702926 6.698450 13.840610 5.409776 31 C 4.422977 4.283326 5.365817 12.594684 4.801894 32 H 2.100421 2.148954 6.894131 10.987952 1.081461 33 H 3.241646 2.153940 6.143608 12.583006 3.145874 34 H 3.457801 5.378940 2.000671 8.222913 4.696424 35 H 5.080271 5.893534 3.324582 10.951769 6.021802 36 H 7.355872 9.004847 3.354755 7.717032 8.605913 37 H 7.713458 9.651663 4.089351 5.638143 8.974121 38 H 8.943015 11.050373 5.844034 3.495024 10.149160 39 H 7.089380 9.363277 4.875243 3.497223 8.221898 40 H 5.459079 7.663279 2.496104 5.651275 6.721348 41 H 3.853994 4.732986 4.983020 10.861476 4.377254 42 H 6.448476 5.622451 8.307769 15.036217 6.265072 43 H 6.099064 5.219802 7.451018 14.729655 6.106284 44 H 3.298065 3.922227 3.824172 10.735816 4.121114 45 H 2.630124 4.224714 2.735023 9.027353 3.834452 46 H 5.626020 7.052888 2.956509 9.606056 6.692956 47 H 6.660811 7.842197 3.453377 10.519909 7.715249 48 H 5.891695 6.772216 4.156457 11.299698 6.749553 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708448 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395298 2.910386 2.514891 1.500274 2.483939 17 C 7.098253 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825881 8.916103 8.950534 8.913861 9.235408 20 C 7.605860 5.292482 5.289367 4.924616 5.460778 21 C 8.636758 6.387330 6.564552 6.147528 6.741829 22 C 9.598164 7.465662 7.632217 7.344281 7.854453 23 C 9.655119 7.626735 7.652584 7.541517 7.913174 24 C 8.746816 6.739028 6.594037 6.587619 6.859210 25 C 7.684888 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895546 3.607932 2.533545 3.604940 3.644309 28 C 4.458049 4.743731 3.805638 4.753712 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955870 4.385549 3.843104 4.429615 4.712997 31 C 3.281999 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634669 7.549704 33 H 1.081845 2.835847 3.693500 4.727930 5.891460 34 H 4.678865 2.639629 1.925447 2.493356 3.037997 35 H 4.661528 2.758409 2.164188 1.094523 2.151576 36 H 7.967139 5.605670 5.842033 4.944152 5.711159 37 H 8.836504 6.577307 6.873658 6.320315 7.015023 38 H 10.449359 8.352242 8.607469 8.279323 8.827949 39 H 9.030029 7.175159 6.921705 7.060613 7.207592 40 H 7.098988 4.990210 4.577621 4.591207 4.798215 41 H 4.383798 3.860817 2.731997 3.841453 3.759694 42 H 5.329139 6.138613 5.431250 6.169264 6.104891 43 H 4.452561 5.054857 4.690676 5.112220 5.449769 44 H 2.656461 1.091955 2.190955 2.684749 4.146539 45 H 3.294122 1.092576 2.170771 2.846444 4.223289 46 H 6.173283 4.192967 2.779961 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630257 7.426642 28 C 6.122746 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852581 8.154452 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584482 11.503693 7.752557 32 H 7.061940 8.517014 7.751092 10.185492 8.072774 33 H 5.515803 7.240213 7.079784 11.542853 8.082533 34 H 2.491921 4.253093 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696811 8.632098 13.639712 9.852285 44 H 3.085701 4.702744 4.656263 9.625807 5.809329 45 H 2.637760 3.936122 3.486974 7.938653 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075178 7.947810 6.724443 27 C 8.782015 9.704687 9.461765 8.220617 7.116990 28 C 10.163064 11.090747 10.831130 9.572629 8.489513 29 C 10.892957 11.918254 11.787625 10.588487 9.427122 30 C 10.339112 11.458733 11.488431 10.386135 9.141883 31 C 8.975971 10.114884 10.198923 9.144990 7.872257 32 H 9.053464 9.629333 9.314366 8.361112 7.699384 33 H 9.091656 10.148104 10.313986 9.439613 8.297580 34 H 5.215730 6.099661 5.915439 4.758489 3.565493 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180084 8.803837 7.506905 6.502197 42 H 11.972693 12.989645 12.834085 11.616253 10.474428 43 H 11.046457 12.216909 12.332400 11.280338 10.005756 44 H 6.799294 7.974202 8.296342 7.510651 6.251646 45 H 5.389513 6.443342 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132515 4.910836 47 H 6.747081 7.898795 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128254 5.026576 5.588423 6.201329 6.276314 33 H 3.343519 4.180267 4.582370 4.319503 3.499401 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991276 4.939997 5.002706 4.066433 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384832 9.229298 10.591898 11.206377 10.530411 38 H 10.111555 10.739034 12.125670 12.921166 12.414009 39 H 8.165605 8.256191 9.561249 10.672357 10.610104 40 H 5.882667 6.156911 7.513088 8.506374 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884763 4.166905 5.139761 5.204264 4.243267 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694842 5.621111 5.981807 5.465590 48 H 2.673332 3.130678 3.898239 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765037 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334724 5.232352 0.000000 35 H 2.809100 7.021320 4.432153 3.504575 0.000000 36 H 7.770863 9.369085 8.079011 5.293841 5.189719 37 H 9.150059 9.530355 9.187105 5.767122 6.830591 38 H 11.056210 10.482848 10.976195 7.137427 8.952040 39 H 9.440858 8.336230 9.793531 5.012675 8.070629 40 H 7.102163 7.108073 7.730269 2.716212 5.607879 41 H 3.368908 4.894408 4.872211 3.168252 4.475985 42 H 3.388129 6.874902 5.084858 6.928549 6.007206 43 H 2.136695 6.994531 3.768596 6.552640 4.549411 44 H 2.963530 5.171016 2.558607 3.554016 2.463536 45 H 4.145791 4.704936 3.727204 2.415842 3.244876 46 H 4.338617 7.416758 6.383730 2.593178 3.061133 47 H 4.487508 8.574186 6.704166 3.870355 2.512361 48 H 3.169661 7.585847 5.750040 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437209 5.490292 42 H 11.039699 12.288910 13.997009 11.662171 9.535609 43 H 9.619775 11.152335 13.138348 11.558968 9.227518 44 H 5.561293 6.821781 8.794865 8.040374 5.806808 45 H 4.831769 5.590711 7.306861 6.367432 4.283757 46 H 5.850439 6.833831 8.405833 6.368468 4.053216 47 H 5.452659 6.920068 8.816279 7.554330 5.194627 48 H 6.739178 8.085938 9.891294 8.070150 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629435 6.213117 4.703877 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490514 6.182867 4.678260 4.364260 47 H 4.832815 6.898151 6.074272 4.791011 4.919631 48 H 3.438897 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7386476873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000012 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2255 2124. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000647 0.000000159 0.000001707 2 9 -0.000001183 0.000000379 0.000001399 3 9 -0.000002918 0.000000284 -0.000001083 4 8 -0.000000577 0.000000026 -0.000000476 5 7 -0.000000157 -0.000000251 0.000000066 6 7 -0.000000099 -0.000000155 -0.000001142 7 7 0.000000201 -0.000000196 -0.000000589 8 7 0.000000390 0.000000013 0.000000286 9 7 0.000003184 -0.000000807 -0.000002185 10 6 0.000000038 0.000000086 -0.000001104 11 6 -0.000000276 -0.000000097 0.000000102 12 6 0.000000193 0.000000090 0.000000298 13 6 -0.000000665 0.000000202 0.000000139 14 6 -0.000000531 0.000000272 0.000000881 15 6 -0.000001257 0.000000374 0.000000789 16 6 0.000000267 0.000000119 0.000000961 17 6 0.000001321 0.000000049 0.000001306 18 6 0.000001136 -0.000000109 0.000000463 19 6 0.000002786 -0.000001096 -0.000001737 20 6 0.000001566 -0.000000293 -0.000000064 21 6 0.000002315 -0.000000394 0.000000115 22 6 0.000002724 -0.000000521 -0.000000483 23 6 0.000002431 -0.000000514 -0.000001152 24 6 0.000001662 -0.000000515 -0.000001296 25 6 0.000001248 -0.000000360 -0.000000786 26 6 -0.000001313 0.000000240 0.000000216 27 6 -0.000001859 0.000000198 -0.000000446 28 6 -0.000002581 0.000000386 -0.000000437 29 6 -0.000002664 0.000000454 0.000000131 30 6 -0.000002221 0.000000515 0.000000825 31 6 -0.000001486 0.000000439 0.000000741 32 1 0.000000025 -0.000000337 -0.000001713 33 1 -0.000000506 0.000000290 0.000000473 34 1 -0.000000145 -0.000000078 -0.000000456 35 1 -0.000000689 0.000000401 0.000001381 36 1 0.000001832 0.000000023 0.000001554 37 1 0.000002556 -0.000000306 0.000000665 38 1 0.000003286 -0.000000611 -0.000000314 39 1 0.000001439 -0.000000602 -0.000001887 40 1 0.000000705 -0.000000283 -0.000000905 41 1 -0.000001684 0.000000112 -0.000000876 42 1 -0.000003219 0.000000569 0.000000132 43 1 -0.000002357 0.000000646 0.000001250 44 1 0.000000059 0.000000165 0.000000880 45 1 0.000000552 -0.000000065 0.000000210 46 1 -0.000001186 0.000000239 0.000000219 47 1 -0.000001218 0.000000422 0.000001196 48 1 -0.000001775 0.000000438 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000068 Search for a local minimum. Step number 69 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 69 DE= -3.41D-11 DEPred=-1.43D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00225 0.00323 0.00379 0.00622 Eigenvalues --- 0.00837 0.00993 0.01154 0.01287 0.01651 Eigenvalues --- 0.01687 0.01820 0.01939 0.02047 0.02050 Eigenvalues --- 0.02097 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02242 0.02246 0.02256 0.02261 0.02404 Eigenvalues --- 0.02421 0.02580 0.03490 0.04288 0.04642 Eigenvalues --- 0.04893 0.05230 0.05398 0.05470 0.05617 Eigenvalues --- 0.05631 0.05911 0.06346 0.06908 0.07127 Eigenvalues --- 0.07512 0.08088 0.08534 0.09739 0.12586 Eigenvalues --- 0.15049 0.15671 0.15918 0.15925 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16022 0.16103 0.16180 0.16440 0.17129 Eigenvalues --- 0.19365 0.19580 0.20113 0.21819 0.22056 Eigenvalues --- 0.22503 0.22923 0.23397 0.23762 0.23852 Eigenvalues --- 0.24249 0.24649 0.24860 0.24987 0.25038 Eigenvalues --- 0.25053 0.25209 0.25768 0.26008 0.28213 Eigenvalues --- 0.29458 0.29859 0.30965 0.31842 0.32077 Eigenvalues --- 0.33284 0.33715 0.34449 0.34514 0.34553 Eigenvalues --- 0.34611 0.34772 0.35036 0.35260 0.35398 Eigenvalues --- 0.35433 0.35463 0.35494 0.35535 0.35649 Eigenvalues --- 0.35942 0.36035 0.36133 0.36805 0.38617 Eigenvalues --- 0.40437 0.41503 0.41769 0.42340 0.43115 Eigenvalues --- 0.43689 0.44680 0.45302 0.45755 0.46084 Eigenvalues --- 0.46263 0.46675 0.47023 0.47176 0.47800 Eigenvalues --- 0.48008 0.48896 0.49740 0.51399 0.52413 Eigenvalues --- 0.52647 0.53264 0.55176 0.55455 0.60110 Eigenvalues --- 0.63454 0.68077 1.22664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.89914993D-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= 1.64183762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00003 -0.00003 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.620500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889992 8.119640 6.736497 2 9 0 -1.797689 10.945868 2.997537 3 9 0 2.390511 9.338965 -0.058560 4 8 0 1.183781 8.321254 4.467298 5 7 0 1.089595 11.288341 4.951501 6 7 0 2.380299 11.056145 5.306964 7 7 0 2.207972 12.979226 4.100061 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547520 3.961816 12.095190 10 6 0 2.998414 12.101577 4.772898 11 6 0 1.013097 12.426432 4.230391 12 6 0 0.044729 10.325496 5.218947 13 6 0 0.056092 9.132837 4.226553 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391107 8.101585 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795916 4.484109 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236113 6.214715 10.099585 22 6 0 0.649552 5.596031 10.963727 23 6 0 1.879987 5.119897 10.482088 24 6 0 2.202350 5.275846 9.125377 25 6 0 1.306844 5.895410 8.269756 26 6 0 0.171270 9.633480 2.796605 27 6 0 1.243886 9.246873 1.991606 28 6 0 1.344323 9.730056 0.695735 29 6 0 0.411936 10.598506 0.148762 30 6 0 -0.658598 10.996624 0.942505 31 6 0 -0.756402 10.512121 2.236400 32 1 0 4.065648 12.236297 4.884342 33 1 0 0.076052 12.806608 3.845939 34 1 0 1.023085 7.875895 5.318508 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262595 9.018673 37 1 0 -1.176795 6.588304 10.491736 38 1 0 0.400928 5.480839 12.013240 39 1 0 3.152187 4.908331 8.751780 40 1 0 1.554220 6.010522 7.220103 41 1 0 1.994660 8.573251 2.384646 42 1 0 0.525780 10.954943 -0.868328 43 1 0 -1.413918 11.680518 0.572673 44 1 0 -0.909045 10.855436 5.175999 45 1 0 0.183094 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702359 47 1 0 -2.183662 6.497908 3.645905 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391103 3.503094 5.531108 3.007811 0.000000 6 N 6.200209 4.775059 5.633618 3.101019 1.358744 7 N 7.520346 4.625519 5.529824 4.783360 2.198820 8 N 2.566809 5.243834 7.462095 2.828105 4.556202 9 N 9.351185 12.653677 13.340392 9.098171 10.523862 10 C 7.374610 5.243107 5.598621 4.204418 2.082509 11 C 6.329544 3.407714 5.461211 4.115549 1.349483 12 C 3.972574 2.951953 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930303 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498191 19 C 8.184978 11.528819 12.421407 8.058349 9.506606 20 C 3.980181 7.574529 9.568785 4.824402 6.287581 21 C 4.688516 8.675334 10.947511 6.178695 7.348602 22 C 6.063535 9.903026 11.769933 7.065114 8.291134 23 C 6.766138 10.172795 11.365141 6.849168 8.322369 24 C 6.302846 9.257423 10.044354 5.657711 7.403348 25 C 4.991145 7.933571 9.077073 4.512046 6.335750 26 C 5.213998 2.374770 3.628187 2.353365 2.868006 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774687 3.621964 2.354609 4.942810 4.899122 30 C 6.842989 2.350161 3.612067 4.793342 4.383301 31 C 5.525128 1.360788 4.067702 3.679825 3.373721 32 H 8.292061 6.293168 5.969330 4.879205 3.124103 33 H 6.254631 2.773634 5.711950 4.661711 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432769 35 H 2.829528 2.319072 6.167319 3.359339 4.030422 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471728 6.698455 7.610590 38 H 6.755549 10.769557 12.828559 8.100744 9.168942 39 H 7.133149 9.698683 9.891045 5.820606 7.707200 40 H 4.943003 7.309104 8.047164 3.613121 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844424 42 H 8.805668 4.510377 2.596985 5.986500 5.856573 43 H 7.269894 2.562607 4.511652 5.762013 5.059200 44 H 3.720737 2.354477 6.370821 3.362180 2.057272 45 H 3.610631 3.924190 6.696834 2.601830 2.065473 46 H 4.260962 4.763428 5.512275 2.580577 5.224086 47 H 3.560994 4.511508 6.535879 3.916497 5.947020 48 H 4.658544 3.647242 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862624 6.724720 0.000000 9 N 9.887969 12.125600 7.632667 0.000000 10 C 1.326734 1.359329 6.169887 10.962354 0.000000 11 C 2.214935 1.322987 5.803575 11.829121 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204424 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973390 6.488397 1.307174 8.894327 6.195673 17 C 6.467053 8.141609 2.311201 7.761574 7.735590 18 C 5.752731 7.664184 1.378963 6.862529 7.069631 19 C 8.949627 11.195087 6.480854 1.169218 10.077552 20 C 6.247210 8.349355 2.458050 5.398906 7.556204 21 C 7.297553 9.366240 3.740245 4.834653 8.572684 22 C 8.050298 10.200498 4.881435 3.514127 9.282546 23 C 7.891214 10.129507 5.089137 2.593051 9.087882 24 C 6.929920 9.197603 4.239409 3.515103 8.134396 25 C 6.046787 8.269150 2.855915 4.836668 7.321608 26 C 3.633962 4.128095 4.444444 11.403093 4.241460 27 C 3.944173 4.393803 5.222553 11.632755 4.354686 28 C 4.908685 4.784604 6.570934 12.964346 4.998338 29 C 5.539940 4.950388 7.233167 14.021223 5.507424 30 C 5.318546 4.702988 6.698450 13.840605 5.409858 31 C 4.423032 4.283381 5.365817 12.594681 4.801962 32 H 2.100422 2.148954 6.894077 10.987804 1.081461 33 H 3.241646 2.153940 6.143619 12.582988 3.145874 34 H 3.457767 5.378900 2.000667 8.222907 4.696383 35 H 5.080278 5.893563 3.324582 10.951768 6.021822 36 H 7.355826 9.004849 3.354755 7.717033 8.605878 37 H 7.713390 9.651634 4.089351 5.638143 8.974055 38 H 8.942934 11.050322 5.844034 3.495024 10.149072 39 H 7.089301 9.363193 4.875243 3.497223 8.221797 40 H 5.459012 7.663216 2.496104 5.651276 6.721269 41 H 3.854013 4.732945 4.983017 10.861463 4.377254 42 H 6.448543 5.622489 8.307769 15.036208 6.265151 43 H 6.099133 5.219884 7.451018 14.729652 6.106378 44 H 3.298062 3.922234 3.824197 10.735836 4.121116 45 H 2.630112 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052875 2.956512 9.606062 6.692948 47 H 6.660809 7.842206 3.453380 10.519916 7.715253 48 H 5.891713 6.772228 4.156460 11.299703 6.749573 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708458 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098272 4.665254 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825842 8.916103 8.950532 8.913861 9.235412 20 C 7.605845 5.292485 5.289366 4.924616 5.460781 21 C 8.636747 6.387333 6.564551 6.147528 6.741832 22 C 9.598144 7.465665 7.632216 7.344281 7.854456 23 C 9.655086 7.626735 7.652582 7.541517 7.913178 24 C 8.746776 6.739027 6.594034 6.587619 6.859214 25 C 7.684856 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013637 27 C 3.895512 3.607927 2.533544 3.604943 3.644314 28 C 4.458020 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955895 4.385549 3.843104 4.429616 4.712992 31 C 3.282029 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112796 6.634671 7.549710 33 H 1.081845 2.835851 3.693488 4.727946 5.891462 34 H 4.678834 2.639628 1.925447 2.493357 3.038001 35 H 4.661555 2.758407 2.164188 1.094523 2.151575 36 H 7.967163 5.605679 5.842035 4.944152 5.711157 37 H 8.836504 6.577311 6.873659 6.320316 7.015025 38 H 10.449342 8.352244 8.607467 8.279324 8.827951 39 H 9.029979 7.175157 6.921701 7.060613 7.207597 40 H 7.098950 4.990209 4.577618 4.591207 4.798220 41 H 4.383748 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452604 5.054859 4.690676 5.112220 5.449762 44 H 2.656470 1.091955 2.190955 2.684760 4.146546 45 H 3.294125 1.092576 2.170771 2.846431 4.223281 46 H 6.173271 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583381 10.630249 7.426638 28 C 6.122748 8.518884 7.933442 11.979817 8.807805 29 C 6.565252 8.951561 8.558272 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061914 8.516963 7.751025 10.185352 8.072681 33 H 5.515831 7.240262 7.079809 11.542842 8.082545 34 H 2.491919 4.253090 3.245570 7.158127 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902361 6.993501 42 H 7.629357 10.017665 9.636414 14.026525 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085729 4.702784 4.656295 9.625830 5.809358 45 H 2.637745 3.936112 3.486968 7.938660 4.365461 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075175 7.947805 6.724439 27 C 8.782011 9.704682 9.461758 8.220608 7.116983 28 C 10.163061 11.090741 10.831123 9.572620 8.489506 29 C 10.892956 11.918251 11.787620 10.588480 9.427117 30 C 10.339113 11.458733 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198922 9.144987 7.872255 32 H 9.053362 9.629214 9.314238 8.360988 7.699278 33 H 9.091677 10.148115 10.313980 9.439597 8.297570 34 H 5.215725 6.099656 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370145 9.180076 8.803828 7.506895 6.502188 42 H 11.972692 12.989641 12.834079 11.616246 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799326 7.974231 8.296366 7.510672 6.251669 45 H 5.389512 6.443343 6.650229 5.853008 4.671575 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747084 7.898798 8.071280 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128302 5.026621 5.588496 6.201426 6.276414 33 H 3.343488 4.180203 4.582299 4.319450 3.499383 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131675 37 H 8.384832 9.229296 10.591897 11.206378 10.530414 38 H 10.111554 10.739029 12.125665 12.921164 12.414010 39 H 8.165599 8.256181 9.561238 10.672347 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884748 4.166887 5.139738 5.204241 4.243245 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330204 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278012 3.953332 31 32 33 34 35 31 C 0.000000 32 H 5.765115 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334679 5.232329 0.000000 35 H 2.809102 7.021338 4.432187 3.504574 0.000000 36 H 7.770869 9.369030 8.079068 5.293837 5.189718 37 H 9.150062 9.530262 9.187140 5.767117 6.830590 38 H 11.056211 10.482727 10.976212 7.137422 8.952039 39 H 9.440853 8.336101 9.793501 5.012671 8.070629 40 H 7.102159 7.107976 7.730249 2.716207 5.607879 41 H 3.368908 4.894423 4.872140 3.168251 4.475991 42 H 3.388129 6.875009 5.084804 6.928549 6.007214 43 H 2.136695 6.994642 3.768601 6.552640 4.549414 44 H 2.963512 5.171016 2.558622 3.554026 2.463543 45 H 4.145789 4.704925 3.727214 2.415851 3.244855 46 H 4.338610 7.416750 6.383718 2.593184 3.061133 47 H 4.487503 8.574189 6.704179 3.870358 2.512361 48 H 3.169652 7.585874 5.750033 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928777 10.237813 7.437198 5.490284 42 H 11.039704 12.288911 13.997006 11.662161 9.535602 43 H 9.619783 11.152340 13.138350 11.558963 9.227515 44 H 5.561334 6.821815 8.794895 8.040390 5.806826 45 H 4.831758 5.590705 7.306861 6.367442 4.283764 46 H 5.850436 6.833833 8.405837 6.368474 4.053222 47 H 5.452655 6.920069 8.816282 7.554337 5.194632 48 H 6.739176 8.085939 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629419 6.213092 4.703856 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182859 4.678268 4.364260 47 H 4.832825 6.898154 6.074266 4.791022 4.919620 48 H 3.438911 5.178074 4.689216 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418583 0.0696897 0.0645944 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 3124.7383229527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000013 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2796 940. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2932 2717. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 0.000000273 0.000001729 2 9 -0.000001051 0.000000547 0.000001376 3 9 -0.000002990 0.000000309 -0.000001026 4 8 -0.000000567 0.000000017 -0.000000522 5 7 0.000000240 0.000000055 -0.000000345 6 7 0.000000331 -0.000000222 -0.000000595 7 7 -0.000000777 0.000000004 -0.000000609 8 7 0.000000491 -0.000000040 0.000000383 9 7 0.000003159 -0.000001053 -0.000002193 10 6 -0.000000018 -0.000000483 -0.000001232 11 6 -0.000000219 0.000000313 -0.000000112 12 6 -0.000000049 0.000000042 0.000000329 13 6 -0.000000593 0.000000010 0.000000243 14 6 -0.000000631 0.000000279 0.000000863 15 6 -0.000001229 0.000000333 0.000000723 16 6 0.000000030 0.000000170 0.000000861 17 6 0.000001368 0.000000003 0.000001241 18 6 0.000001143 -0.000000114 0.000000568 19 6 0.000002826 -0.000000612 -0.000001713 20 6 0.000001582 -0.000000254 -0.000000057 21 6 0.000002300 -0.000000372 0.000000074 22 6 0.000002701 -0.000000546 -0.000000425 23 6 0.000002413 -0.000000716 -0.000001192 24 6 0.000001671 -0.000000551 -0.000001336 25 6 0.000001285 -0.000000348 -0.000000761 26 6 -0.000001358 0.000000293 0.000000179 27 6 -0.000001787 0.000000238 -0.000000458 28 6 -0.000002402 0.000000284 -0.000000440 29 6 -0.000002740 0.000000508 0.000000162 30 6 -0.000002223 0.000000542 0.000000731 31 6 -0.000001605 0.000000402 0.000000815 32 1 0.000000124 -0.000000341 -0.000001716 33 1 -0.000000359 0.000000043 0.000000581 34 1 -0.000000156 -0.000000046 -0.000000422 35 1 -0.000000659 0.000000356 0.000001381 36 1 0.000001808 -0.000000013 0.000001560 37 1 0.000002562 -0.000000321 0.000000647 38 1 0.000003277 -0.000000618 -0.000000319 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000706 -0.000000307 -0.000000890 41 1 -0.000001694 0.000000117 -0.000000918 42 1 -0.000003220 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001257 44 1 0.000000121 0.000000137 0.000000936 45 1 0.000000599 -0.000000050 0.000000242 46 1 -0.000001178 0.000000242 0.000000216 47 1 -0.000001202 0.000000438 0.000001196 48 1 -0.000001780 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000070 Search for a local minimum. Step number 70 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 70 DE= 1.41D-11 DEPred=-1.62D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00375 0.00618 Eigenvalues --- 0.00836 0.00986 0.01155 0.01288 0.01652 Eigenvalues --- 0.01688 0.01821 0.01938 0.02047 0.02050 Eigenvalues --- 0.02101 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02234 Eigenvalues --- 0.02242 0.02246 0.02254 0.02260 0.02405 Eigenvalues --- 0.02429 0.02589 0.03472 0.04262 0.04640 Eigenvalues --- 0.04901 0.05234 0.05425 0.05462 0.05617 Eigenvalues --- 0.05631 0.05906 0.06253 0.06932 0.07129 Eigenvalues --- 0.07511 0.08067 0.08544 0.09741 0.12576 Eigenvalues --- 0.15053 0.15679 0.15909 0.15925 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16007 0.16016 Eigenvalues --- 0.16022 0.16104 0.16177 0.16446 0.17131 Eigenvalues --- 0.19385 0.19592 0.19998 0.21794 0.22064 Eigenvalues --- 0.22505 0.22924 0.23406 0.23755 0.23916 Eigenvalues --- 0.24249 0.24651 0.24859 0.24984 0.25037 Eigenvalues --- 0.25052 0.25220 0.25771 0.25972 0.28217 Eigenvalues --- 0.29446 0.29843 0.30990 0.31862 0.32046 Eigenvalues --- 0.33259 0.33707 0.34449 0.34516 0.34554 Eigenvalues --- 0.34610 0.34776 0.35037 0.35261 0.35398 Eigenvalues --- 0.35433 0.35463 0.35494 0.35536 0.35641 Eigenvalues --- 0.35943 0.36049 0.36130 0.36810 0.38658 Eigenvalues --- 0.40457 0.41502 0.41766 0.42340 0.43124 Eigenvalues --- 0.43721 0.44707 0.45308 0.45750 0.46035 Eigenvalues --- 0.46274 0.46676 0.47028 0.47178 0.47796 Eigenvalues --- 0.48009 0.48889 0.49762 0.51374 0.52437 Eigenvalues --- 0.52702 0.53327 0.55148 0.55456 0.60032 Eigenvalues --- 0.63539 0.68042 1.22662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.12821437D-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= 1.74010397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94725 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.743504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797660 10.945884 2.997555 3 9 0 2.390511 9.338948 -0.058563 4 8 0 1.183793 8.321246 4.467301 5 7 0 1.089590 11.288354 4.951488 6 7 0 2.380311 11.056171 5.306895 7 7 0 2.207906 12.979270 4.100030 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547494 3.961780 12.095197 10 6 0 2.998389 12.101621 4.772818 11 6 0 1.013045 12.426456 4.230399 12 6 0 0.044748 10.325489 5.218956 13 6 0 0.056107 9.132833 4.226558 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795897 4.484084 11.367619 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214711 10.099590 22 6 0 0.649541 5.596021 10.963733 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202338 5.275824 9.125384 25 6 0 1.306837 5.895393 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243894 9.246863 1.991607 28 6 0 1.344329 9.730047 0.695736 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658580 10.996631 0.942516 31 6 0 -0.756382 10.512128 2.236412 32 1 0 4.065626 12.236354 4.884221 33 1 0 0.075978 12.806622 3.845992 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099664 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176798 6.588307 10.491740 38 1 0 0.400915 5.480832 12.013245 39 1 0 3.152173 4.908301 8.751788 40 1 0 1.554215 6.010503 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868322 43 1 0 -1.413895 11.680533 0.572689 44 1 0 -0.909035 10.855415 5.176032 45 1 0 0.183141 9.947461 6.234665 46 1 0 -0.412205 6.443206 3.702367 47 1 0 -2.183653 6.497909 3.645907 48 1 0 -1.231972 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503049 5.531112 3.007830 0.000000 6 N 6.200231 4.775004 5.633570 3.101031 1.358744 7 N 7.520323 4.625437 5.529845 4.783397 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556220 9 N 9.351185 12.653675 13.340407 9.098177 10.523904 10 C 7.374617 5.243031 5.598582 4.204442 2.082508 11 C 6.329507 3.407647 5.461256 4.115583 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580552 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498207 19 C 8.184978 11.528816 12.421420 8.058354 9.506645 20 C 3.980181 7.574526 9.568791 4.824406 6.287607 21 C 4.688515 8.675328 10.947517 6.178699 7.348626 22 C 6.063534 9.903021 11.769941 7.065119 8.291163 23 C 6.766138 10.172792 11.365152 6.849173 8.322405 24 C 6.302846 9.257422 10.044365 5.657717 7.403387 25 C 4.991145 7.933570 9.077083 4.512052 6.335784 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899103 30 C 6.842981 2.350162 3.612067 4.793343 4.383270 31 C 5.525121 1.360788 4.067702 3.679825 3.373690 32 H 8.292080 6.293087 5.969262 4.879227 3.124103 33 H 6.254565 2.773574 5.712038 4.661747 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432794 35 H 2.829528 2.319078 6.167310 3.359339 4.030410 36 H 2.444223 7.117445 10.618472 6.084381 6.870757 37 H 4.402482 8.691189 11.471731 6.698458 7.610607 38 H 6.755548 10.769550 12.828567 8.100749 9.168970 39 H 7.133149 9.698683 9.891059 5.820613 7.707244 40 H 4.943004 7.309105 8.047174 3.613128 5.763525 41 H 6.557756 4.515181 2.590805 2.249105 3.844441 42 H 8.805660 4.510377 2.596985 5.986501 5.856554 43 H 7.269886 2.562607 4.511652 5.762013 5.059163 44 H 3.720695 2.354485 6.370845 3.362179 2.057270 45 H 3.610648 3.924195 6.696827 2.601818 2.065475 46 H 4.260967 4.763439 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535869 3.916495 5.947018 48 H 4.658548 3.647260 4.817541 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862672 6.724746 0.000000 9 N 9.888061 12.125689 7.632667 0.000000 10 C 1.326734 1.359330 6.169932 10.962470 0.000000 11 C 2.214936 1.322986 5.803584 11.829168 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215344 14 C 4.648534 5.826723 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973417 6.488397 1.307174 8.894328 6.195691 17 C 6.467099 8.141610 2.311201 7.761574 7.735626 18 C 5.752788 7.664207 1.378963 6.862529 7.069683 19 C 8.949716 11.195167 6.480854 1.169218 10.077661 20 C 6.247281 8.349399 2.458050 5.398906 7.556278 21 C 7.297628 9.366282 3.740245 4.834653 8.572762 22 C 8.050380 10.200553 4.881435 3.514127 9.282637 23 C 7.891300 10.129578 5.089138 2.593051 9.087983 24 C 6.930004 9.197679 4.239409 3.515103 8.134496 25 C 6.046863 8.269214 2.855915 4.836668 7.321695 26 C 3.633921 4.128080 4.444445 11.403098 4.241420 27 C 3.944132 4.393816 5.222555 11.632765 4.354656 28 C 4.908630 4.784603 6.570936 12.964357 4.998287 29 C 5.539873 4.950351 7.233167 14.021232 5.507348 30 C 5.318478 4.702923 6.698450 13.840610 5.409772 31 C 4.422974 4.283324 5.365817 12.594684 4.801891 32 H 2.100421 2.148954 6.894134 10.987958 1.081461 33 H 3.241646 2.153940 6.143607 12.583006 3.145874 34 H 3.457803 5.378942 2.000671 8.222913 4.696426 35 H 5.080271 5.893533 3.324582 10.951769 6.021802 36 H 7.355874 9.004847 3.354755 7.717032 8.605915 37 H 7.713459 9.651662 4.089351 5.638143 8.974123 38 H 8.943017 11.050374 5.844034 3.495024 10.149163 39 H 7.089384 9.363281 4.875243 3.497223 8.221904 40 H 5.459083 7.663283 2.496104 5.651275 6.721353 41 H 3.853992 4.732987 4.983020 10.861476 4.377254 42 H 6.448473 5.622449 8.307769 15.036217 6.265069 43 H 6.099061 5.219798 7.451017 14.729655 6.106280 44 H 3.298065 3.922227 3.824171 10.735814 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834452 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842197 3.453377 10.519909 7.715249 48 H 5.891694 6.772216 4.156457 11.299698 6.749552 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708448 2.535940 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395298 2.910386 2.514891 1.500274 2.483939 17 C 7.098253 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825882 8.916103 8.950534 8.913861 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387329 6.564552 6.147528 6.741830 22 C 9.598164 7.465662 7.632217 7.344281 7.854453 23 C 9.655120 7.626734 7.652584 7.541517 7.913174 24 C 8.746818 6.739028 6.594037 6.587619 6.859210 25 C 7.684890 5.525037 5.328494 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013638 27 C 3.895547 3.607932 2.533545 3.604940 3.644308 28 C 4.458050 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118878 5.137955 30 C 3.955869 4.385549 3.843104 4.429615 4.712997 31 C 3.281998 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835847 3.693501 4.727930 5.891460 34 H 4.678866 2.639629 1.925447 2.493356 3.037997 35 H 4.661527 2.758410 2.164188 1.094523 2.151576 36 H 7.967139 5.605670 5.842033 4.944152 5.711159 37 H 8.836502 6.577306 6.873658 6.320315 7.015024 38 H 10.449358 8.352241 8.607468 8.279323 8.827949 39 H 9.030032 7.175160 6.921705 7.060613 7.207592 40 H 7.098991 4.990211 4.577622 4.591207 4.798215 41 H 4.383801 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452559 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684749 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173283 4.192967 2.779962 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122746 8.518881 7.933443 11.979827 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852581 8.154452 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061941 8.517017 7.751095 10.185497 8.072778 33 H 5.515802 7.240211 7.079783 11.542853 8.082533 34 H 2.491922 4.253093 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696811 8.632098 13.639712 9.852284 44 H 3.085700 4.702743 4.656261 9.625805 5.809328 45 H 2.637760 3.936123 3.486974 7.938652 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163064 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918254 11.787625 10.588488 9.427122 30 C 10.339112 11.458733 11.488431 10.386136 9.141883 31 C 8.975970 10.114883 10.198923 9.144990 7.872257 32 H 9.053467 9.629337 9.314372 8.361118 7.699389 33 H 9.091655 10.148102 10.313986 9.439614 8.297580 34 H 5.215730 6.099661 5.915439 4.758489 3.565493 35 H 6.809499 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370152 9.180084 8.803838 7.506906 6.502197 42 H 11.972693 12.989645 12.834085 11.616253 10.474428 43 H 11.046457 12.216908 12.332400 11.280338 10.005756 44 H 6.799292 7.974200 8.296341 7.510650 6.251646 45 H 5.389513 6.443341 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910836 47 H 6.747081 7.898795 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128252 5.026573 5.588420 6.201325 6.276310 33 H 3.343520 4.180270 4.582373 4.319505 3.499402 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991276 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384831 9.229298 10.591898 11.206376 10.530410 38 H 10.111555 10.739034 12.125670 12.921166 12.414009 39 H 8.165606 8.256191 9.561250 10.672357 10.610105 40 H 5.882667 6.156912 7.513088 8.506374 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884763 4.166906 5.139762 5.204265 4.243268 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694842 5.621110 5.981807 5.465590 48 H 2.673332 3.130678 3.898239 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765034 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334726 5.232353 0.000000 35 H 2.809099 7.021319 4.432151 3.504575 0.000000 36 H 7.770863 9.369088 8.079008 5.293841 5.189719 37 H 9.150058 9.530358 9.187103 5.767121 6.830590 38 H 11.056209 10.482852 10.976193 7.137427 8.952040 39 H 9.440858 8.336237 9.793533 5.012676 8.070629 40 H 7.102163 7.108079 7.730270 2.716213 5.607879 41 H 3.368908 4.894407 4.872214 3.168252 4.475985 42 H 3.388129 6.874897 5.084861 6.928549 6.007206 43 H 2.136695 6.994526 3.768596 6.552640 4.549410 44 H 2.963531 5.171016 2.558607 3.554016 2.463536 45 H 4.145791 4.704936 3.727203 2.415842 3.244877 46 H 4.338618 7.416759 6.383730 2.593178 3.061133 47 H 4.487508 8.574186 6.704165 3.870355 2.512361 48 H 3.169661 7.585846 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437210 5.490293 42 H 11.039699 12.288910 13.997008 11.662172 9.535609 43 H 9.619775 11.152334 13.138347 11.558969 9.227519 44 H 5.561292 6.821778 8.794862 8.040374 5.806808 45 H 4.831770 5.590710 7.306859 6.367432 4.283757 46 H 5.850439 6.833831 8.405833 6.368467 4.053215 47 H 5.452659 6.920069 8.816279 7.554330 5.194626 48 H 6.739178 8.085938 9.891294 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629435 6.213118 4.703878 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490514 6.182868 4.678259 4.364260 47 H 4.832815 6.898150 6.074272 4.791011 4.919632 48 H 3.438896 5.178072 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7386706210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000013 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3124 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.78D-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 0.000000152 0.000001702 2 9 -0.000001193 0.000000373 0.000001398 3 9 -0.000002916 0.000000283 -0.000001086 4 8 -0.000000579 0.000000031 -0.000000475 5 7 -0.000000166 -0.000000279 0.000000087 6 7 -0.000000133 -0.000000149 -0.000001160 7 7 0.000000244 -0.000000210 -0.000000584 8 7 0.000000380 0.000000013 0.000000283 9 7 0.000003185 -0.000000791 -0.000002185 10 6 0.000000041 0.000000115 -0.000001106 11 6 -0.000000276 -0.000000102 0.000000114 12 6 0.000000208 0.000000095 0.000000294 13 6 -0.000000671 0.000000203 0.000000130 14 6 -0.000000522 0.000000274 0.000000885 15 6 -0.000001261 0.000000375 0.000000793 16 6 0.000000281 0.000000117 0.000000968 17 6 0.000001322 0.000000053 0.000001311 18 6 0.000001136 -0.000000111 0.000000458 19 6 0.000002787 -0.000001130 -0.000001735 20 6 0.000001564 -0.000000293 -0.000000065 21 6 0.000002316 -0.000000397 0.000000115 22 6 0.000002722 -0.000000517 -0.000000487 23 6 0.000002433 -0.000000501 -0.000001152 24 6 0.000001661 -0.000000512 -0.000001294 25 6 0.000001246 -0.000000359 -0.000000787 26 6 -0.000001309 0.000000238 0.000000217 27 6 -0.000001860 0.000000194 -0.000000450 28 6 -0.000002588 0.000000391 -0.000000436 29 6 -0.000002661 0.000000451 0.000000129 30 6 -0.000002221 0.000000515 0.000000830 31 6 -0.000001476 0.000000442 0.000000736 32 1 0.000000020 -0.000000337 -0.000001715 33 1 -0.000000513 0.000000300 0.000000465 34 1 -0.000000145 -0.000000080 -0.000000458 35 1 -0.000000690 0.000000404 0.000001382 36 1 0.000001833 0.000000027 0.000001553 37 1 0.000002556 -0.000000307 0.000000667 38 1 0.000003286 -0.000000611 -0.000000313 39 1 0.000001441 -0.000000603 -0.000001887 40 1 0.000000706 -0.000000283 -0.000000905 41 1 -0.000001684 0.000000114 -0.000000873 42 1 -0.000003219 0.000000570 0.000000133 43 1 -0.000002357 0.000000647 0.000001250 44 1 0.000000056 0.000000165 0.000000879 45 1 0.000000550 -0.000000065 0.000000210 46 1 -0.000001185 0.000000238 0.000000219 47 1 -0.000001219 0.000000420 0.000001196 48 1 -0.000001775 0.000000437 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000074 Search for a local minimum. Step number 71 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 71 DE= 1.55D-11 DEPred=-1.74D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00323 0.00379 0.00622 Eigenvalues --- 0.00837 0.00994 0.01156 0.01287 0.01651 Eigenvalues --- 0.01687 0.01820 0.01940 0.02047 0.02050 Eigenvalues --- 0.02097 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02242 0.02246 0.02255 0.02260 0.02404 Eigenvalues --- 0.02421 0.02581 0.03492 0.04290 0.04644 Eigenvalues --- 0.04895 0.05231 0.05398 0.05470 0.05617 Eigenvalues --- 0.05631 0.05912 0.06350 0.06910 0.07125 Eigenvalues --- 0.07513 0.08088 0.08535 0.09741 0.12587 Eigenvalues --- 0.15046 0.15670 0.15919 0.15924 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16022 0.16104 0.16180 0.16442 0.17129 Eigenvalues --- 0.19366 0.19591 0.20111 0.21823 0.22056 Eigenvalues --- 0.22504 0.22924 0.23395 0.23764 0.23854 Eigenvalues --- 0.24251 0.24646 0.24862 0.24988 0.25040 Eigenvalues --- 0.25053 0.25224 0.25770 0.26010 0.28229 Eigenvalues --- 0.29458 0.29863 0.30970 0.31841 0.32089 Eigenvalues --- 0.33290 0.33717 0.34449 0.34516 0.34554 Eigenvalues --- 0.34610 0.34774 0.35038 0.35260 0.35398 Eigenvalues --- 0.35433 0.35463 0.35494 0.35536 0.35653 Eigenvalues --- 0.35942 0.36040 0.36134 0.36810 0.38621 Eigenvalues --- 0.40440 0.41505 0.41772 0.42341 0.43111 Eigenvalues --- 0.43689 0.44684 0.45303 0.45746 0.46076 Eigenvalues --- 0.46268 0.46675 0.47026 0.47177 0.47803 Eigenvalues --- 0.48009 0.48893 0.49739 0.51408 0.52415 Eigenvalues --- 0.52670 0.53284 0.55189 0.55451 0.60118 Eigenvalues --- 0.63456 0.68139 1.22668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.03072712D-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= 1.63450007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.915345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119639 6.736496 2 9 0 -1.797690 10.945867 2.997536 3 9 0 2.390511 9.338966 -0.058560 4 8 0 1.183781 8.321254 4.467297 5 7 0 1.089595 11.288340 4.951501 6 7 0 2.380298 11.056144 5.306966 7 7 0 2.207974 12.979225 4.100063 8 7 0 -0.464179 7.306558 6.529530 9 7 0 3.547521 3.961817 12.095190 10 6 0 2.998415 12.101575 4.772901 11 6 0 1.013098 12.426431 4.230391 12 6 0 0.044728 10.325496 5.218947 13 6 0 0.056092 9.132838 4.226553 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391106 8.101585 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795917 4.484111 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236113 6.214716 10.099585 22 6 0 0.649552 5.596032 10.963727 23 6 0 1.879988 5.119897 10.482088 24 6 0 2.202350 5.275846 9.125377 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243886 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411936 10.598506 0.148761 30 6 0 -0.658599 10.996624 0.942505 31 6 0 -0.756403 10.512121 2.236400 32 1 0 4.065649 12.236295 4.884347 33 1 0 0.076055 12.806608 3.845937 34 1 0 1.023084 7.875895 5.318508 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262594 9.018672 37 1 0 -1.176794 6.588306 10.491736 38 1 0 0.400929 5.480841 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554220 6.010521 7.220103 41 1 0 1.994660 8.573252 2.384646 42 1 0 0.525780 10.954943 -0.868328 43 1 0 -1.413919 11.680518 0.572673 44 1 0 -0.909045 10.855437 5.175998 45 1 0 0.183092 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702359 47 1 0 -2.183662 6.497908 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391103 3.503096 5.531108 3.007810 0.000000 6 N 6.200208 4.775061 5.633620 3.101019 1.358744 7 N 7.520347 4.625522 5.529823 4.783359 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351185 12.653677 13.340391 9.098171 10.523860 10 C 7.374610 5.243110 5.598622 4.204417 2.082509 11 C 6.329545 3.407716 5.461209 4.115548 1.349483 12 C 3.972574 2.951953 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930303 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498190 19 C 8.184978 11.528819 12.421407 8.058348 9.506605 20 C 3.980181 7.574529 9.568785 4.824401 6.287580 21 C 4.688516 8.675334 10.947511 6.178694 7.348601 22 C 6.063535 9.903026 11.769932 7.065114 8.291132 23 C 6.766138 10.172795 11.365141 6.849167 8.322367 24 C 6.302846 9.257423 10.044353 5.657711 7.403347 25 C 4.991145 7.933571 9.077073 4.512046 6.335749 26 C 5.213998 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774687 3.621964 2.354609 4.942810 4.899123 30 C 6.842989 2.350161 3.612067 4.793342 4.383302 31 C 5.525128 1.360788 4.067702 3.679825 3.373722 32 H 8.292060 6.293170 5.969332 4.879204 3.124103 33 H 6.254634 2.773636 5.711947 4.661710 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432768 35 H 2.829528 2.319072 6.167319 3.359340 4.030422 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471728 6.698454 7.610588 38 H 6.755549 10.769556 12.828558 8.100744 9.168940 39 H 7.133149 9.698683 9.891044 5.820607 7.707200 40 H 4.943003 7.309104 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844424 42 H 8.805669 4.510377 2.596985 5.986500 5.856574 43 H 7.269895 2.562607 4.511652 5.762013 5.059202 44 H 3.720739 2.354477 6.370820 3.362180 2.057272 45 H 3.610630 3.924190 6.696834 2.601830 2.065473 46 H 4.260962 4.763427 5.512275 2.580577 5.224086 47 H 3.560994 4.511508 6.535880 3.916497 5.947020 48 H 4.658544 3.647242 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862622 6.724719 0.000000 9 N 9.887966 12.125596 7.632667 0.000000 10 C 1.326734 1.359329 6.169886 10.962350 0.000000 11 C 2.214935 1.322987 5.803575 11.829119 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148754 10.341543 6.713654 16 C 4.973389 6.488397 1.307174 8.894327 6.195672 17 C 6.467052 8.141609 2.311201 7.761574 7.735589 18 C 5.752729 7.664183 1.378963 6.862529 7.069629 19 C 8.949624 11.195083 6.480854 1.169218 10.077548 20 C 6.247207 8.349354 2.458050 5.398906 7.556201 21 C 7.297549 9.366238 3.740245 4.834653 8.572681 22 C 8.050294 10.200495 4.881435 3.514127 9.282542 23 C 7.891211 10.129504 5.089137 2.593051 9.087878 24 C 6.929918 9.197600 4.239409 3.515103 8.134393 25 C 6.046785 8.269148 2.855915 4.836668 7.321605 26 C 3.633964 4.128096 4.444444 11.403093 4.241461 27 C 3.944174 4.393803 5.222553 11.632755 4.354687 28 C 4.908687 4.784604 6.570934 12.964345 4.998340 29 C 5.539942 4.950389 7.233167 14.021223 5.507427 30 C 5.318549 4.702990 6.698450 13.840605 5.409861 31 C 4.423034 4.283383 5.365816 12.594681 4.801964 32 H 2.100422 2.148954 6.894074 10.987798 1.081461 33 H 3.241646 2.153940 6.143619 12.582987 3.145874 34 H 3.457766 5.378898 2.000667 8.222907 4.696381 35 H 5.080278 5.893564 3.324581 10.951768 6.021822 36 H 7.355825 9.004849 3.354755 7.717033 8.605877 37 H 7.713386 9.651632 4.089351 5.638143 8.974051 38 H 8.942930 11.050318 5.844034 3.495024 10.149067 39 H 7.089299 9.363191 4.875243 3.497223 8.221794 40 H 5.459011 7.663215 2.496104 5.651276 6.721267 41 H 3.854014 4.732943 4.983017 10.861463 4.377254 42 H 6.448546 5.622491 8.307769 15.036207 6.265154 43 H 6.099136 5.219888 7.451018 14.729651 6.106381 44 H 3.298062 3.922234 3.824198 10.735837 4.121116 45 H 2.630112 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052874 2.956512 9.606062 6.692947 47 H 6.660809 7.842206 3.453380 10.519917 7.715254 48 H 5.891713 6.772228 4.156460 11.299703 6.749574 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098273 4.665254 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825840 8.916103 8.950532 8.913861 9.235412 20 C 7.605844 5.292485 5.289366 4.924616 5.460781 21 C 8.636746 6.387332 6.564551 6.147528 6.741832 22 C 9.598142 7.465664 7.632215 7.344281 7.854456 23 C 9.655084 7.626735 7.652582 7.541517 7.913178 24 C 8.746775 6.739027 6.594034 6.587619 6.859214 25 C 7.684856 5.525038 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013637 27 C 3.895511 3.607927 2.533544 3.604943 3.644314 28 C 4.458019 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955896 4.385549 3.843104 4.429616 4.712992 31 C 3.282030 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727946 5.891462 34 H 4.678833 2.639628 1.925447 2.493357 3.038001 35 H 4.661557 2.758407 2.164188 1.094523 2.151575 36 H 7.967164 5.605679 5.842035 4.944152 5.711156 37 H 8.836503 6.577311 6.873658 6.320315 7.015025 38 H 10.449340 8.352244 8.607467 8.279323 8.827952 39 H 9.029978 7.175158 6.921701 7.060613 7.207597 40 H 7.098950 4.990210 4.577618 4.591207 4.798220 41 H 4.383746 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452606 5.054859 4.690676 5.112220 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146546 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630249 7.426638 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061913 8.516961 7.751022 10.185347 8.072677 33 H 5.515833 7.240264 7.079810 11.542841 8.082546 34 H 2.491919 4.253090 3.245570 7.158127 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026525 10.653503 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085730 4.702785 4.656296 9.625830 5.809359 45 H 2.637745 3.936111 3.486968 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075175 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090741 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198922 9.144987 7.872255 32 H 9.053357 9.629209 9.314233 8.360984 7.699274 33 H 9.091677 10.148115 10.313980 9.439596 8.297570 34 H 5.215725 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370145 9.180076 8.803827 7.506895 6.502188 42 H 11.972692 12.989641 12.834079 11.616245 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799326 7.974232 8.296367 7.510673 6.251670 45 H 5.389511 6.443343 6.650229 5.853008 4.671576 46 H 6.403728 7.387322 7.278054 6.132520 4.910841 47 H 6.747084 7.898799 8.071281 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128304 5.026623 5.588498 6.201430 6.276417 33 H 3.343486 4.180201 4.582297 4.319449 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384832 9.229295 10.591896 11.206377 10.530414 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165599 8.256181 9.561238 10.672347 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166886 5.139737 5.204240 4.243244 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330204 47 H 4.012334 4.694848 5.621117 5.981810 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765118 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334677 5.232328 0.000000 35 H 2.809102 7.021339 4.432189 3.504575 0.000000 36 H 7.770869 9.369028 8.079071 5.293837 5.189718 37 H 9.150062 9.530257 9.187141 5.767117 6.830590 38 H 11.056210 10.482721 10.976212 7.137422 8.952039 39 H 9.440854 8.336097 9.793501 5.012671 8.070629 40 H 7.102159 7.107973 7.730249 2.716208 5.607879 41 H 3.368908 4.894423 4.872137 3.168251 4.475992 42 H 3.388129 6.875013 5.084802 6.928549 6.007214 43 H 2.136695 6.994646 3.768602 6.552640 4.549414 44 H 2.963512 5.171016 2.558623 3.554026 2.463543 45 H 4.145789 4.704925 3.727214 2.415851 3.244854 46 H 4.338610 7.416750 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704180 3.870359 2.512361 48 H 3.169652 7.585874 5.750033 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237812 7.437197 5.490284 42 H 11.039704 12.288911 13.997005 11.662161 9.535602 43 H 9.619784 11.152339 13.138350 11.558963 9.227515 44 H 5.561336 6.821816 8.794895 8.040392 5.806827 45 H 4.831758 5.590704 7.306860 6.367444 4.283765 46 H 5.850436 6.833833 8.405837 6.368474 4.053221 47 H 5.452655 6.920070 8.816283 7.554337 5.194632 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629419 6.213091 4.703856 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074266 4.791022 4.919619 48 H 3.438911 5.178074 4.689215 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418583 0.0696897 0.0645944 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 3124.7383109856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000014 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2406 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1105 591. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000687 0.000000276 0.000001727 2 9 -0.000001049 0.000000554 0.000001374 3 9 -0.000002994 0.000000310 -0.000001024 4 8 -0.000000566 0.000000021 -0.000000527 5 7 0.000000256 0.000000054 -0.000000355 6 7 0.000000336 -0.000000222 -0.000000575 7 7 -0.000000814 0.000000006 -0.000000608 8 7 0.000000491 -0.000000041 0.000000388 9 7 0.000003159 -0.000001058 -0.000002193 10 6 -0.000000017 -0.000000498 -0.000001241 11 6 -0.000000213 0.000000339 -0.000000120 12 6 -0.000000056 0.000000042 0.000000328 13 6 -0.000000594 -0.000000003 0.000000244 14 6 -0.000000631 0.000000281 0.000000865 15 6 -0.000001230 0.000000332 0.000000722 16 6 0.000000022 0.000000170 0.000000858 17 6 0.000001371 0.000000003 0.000001241 18 6 0.000001143 -0.000000119 0.000000571 19 6 0.000002826 -0.000000604 -0.000001709 20 6 0.000001583 -0.000000253 -0.000000058 21 6 0.000002300 -0.000000373 0.000000071 22 6 0.000002699 -0.000000544 -0.000000425 23 6 0.000002416 -0.000000720 -0.000001196 24 6 0.000001670 -0.000000551 -0.000001337 25 6 0.000001285 -0.000000345 -0.000000759 26 6 -0.000001357 0.000000295 0.000000180 27 6 -0.000001783 0.000000239 -0.000000461 28 6 -0.000002396 0.000000280 -0.000000440 29 6 -0.000002743 0.000000510 0.000000162 30 6 -0.000002223 0.000000544 0.000000728 31 6 -0.000001607 0.000000403 0.000000817 32 1 0.000000128 -0.000000340 -0.000001717 33 1 -0.000000353 0.000000033 0.000000583 34 1 -0.000000157 -0.000000045 -0.000000421 35 1 -0.000000659 0.000000355 0.000001381 36 1 0.000001807 -0.000000012 0.000001560 37 1 0.000002561 -0.000000323 0.000000647 38 1 0.000003277 -0.000000618 -0.000000318 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000706 -0.000000309 -0.000000889 41 1 -0.000001695 0.000000118 -0.000000917 42 1 -0.000003219 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001257 44 1 0.000000123 0.000000136 0.000000939 45 1 0.000000601 -0.000000050 0.000000245 46 1 -0.000001177 0.000000242 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000075 Search for a local minimum. Step number 72 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 72 DE= 2.59D-11 DEPred=-1.92D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00375 0.00618 Eigenvalues --- 0.00836 0.00987 0.01157 0.01288 0.01652 Eigenvalues --- 0.01689 0.01821 0.01939 0.02047 0.02050 Eigenvalues --- 0.02100 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02241 0.02246 0.02254 0.02260 0.02405 Eigenvalues --- 0.02430 0.02591 0.03473 0.04261 0.04642 Eigenvalues --- 0.04902 0.05235 0.05427 0.05462 0.05617 Eigenvalues --- 0.05631 0.05906 0.06252 0.06935 0.07127 Eigenvalues --- 0.07513 0.08065 0.08546 0.09743 0.12576 Eigenvalues --- 0.15051 0.15679 0.15909 0.15925 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16016 Eigenvalues --- 0.16022 0.16104 0.16177 0.16450 0.17131 Eigenvalues --- 0.19385 0.19604 0.19992 0.21795 0.22065 Eigenvalues --- 0.22506 0.22924 0.23405 0.23758 0.23920 Eigenvalues --- 0.24252 0.24648 0.24861 0.24984 0.25039 Eigenvalues --- 0.25052 0.25234 0.25773 0.25973 0.28232 Eigenvalues --- 0.29445 0.29846 0.30996 0.31861 0.32056 Eigenvalues --- 0.33264 0.33708 0.34449 0.34518 0.34554 Eigenvalues --- 0.34609 0.34778 0.35039 0.35261 0.35398 Eigenvalues --- 0.35432 0.35463 0.35494 0.35536 0.35645 Eigenvalues --- 0.35943 0.36056 0.36130 0.36815 0.38665 Eigenvalues --- 0.40461 0.41503 0.41769 0.42341 0.43120 Eigenvalues --- 0.43723 0.44712 0.45309 0.45742 0.46023 Eigenvalues --- 0.46282 0.46676 0.47031 0.47179 0.47798 Eigenvalues --- 0.48010 0.48886 0.49763 0.51384 0.52436 Eigenvalues --- 0.52726 0.53359 0.55156 0.55452 0.60035 Eigenvalues --- 0.63547 0.68097 1.22665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.05417734D-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= 1.73874089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22394 D31 -2.94725 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.998976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797659 10.945885 2.997555 3 9 0 2.390511 9.338948 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288354 4.951488 6 7 0 2.380312 11.056172 5.306893 7 7 0 2.207904 12.979271 4.100029 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961779 12.095197 10 6 0 2.998389 12.101622 4.772816 11 6 0 1.013043 12.426456 4.230400 12 6 0 0.044748 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795897 4.484084 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236119 6.214712 10.099590 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202337 5.275822 9.125384 25 6 0 1.306837 5.895392 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065625 12.236356 4.884217 33 1 0 0.075976 12.806623 3.845994 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176798 6.588309 10.491740 38 1 0 0.400915 5.480833 12.013246 39 1 0 3.152172 4.908299 8.751788 40 1 0 1.554214 6.010502 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868322 43 1 0 -1.413894 11.680533 0.572689 44 1 0 -0.909035 10.855414 5.176033 45 1 0 0.183142 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231972 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503048 5.531112 3.007831 0.000000 6 N 6.200232 4.775002 5.633568 3.101031 1.358744 7 N 7.520323 4.625434 5.529845 4.783398 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653675 13.340407 9.098177 10.523905 10 C 7.374618 5.243029 5.598581 4.204443 2.082508 11 C 6.329506 3.407645 5.461258 4.115584 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421420 8.058354 9.506646 20 C 3.980181 7.574525 9.568791 4.824406 6.287608 21 C 4.688515 8.675328 10.947517 6.178699 7.348627 22 C 6.063534 9.903021 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365152 6.849173 8.322406 24 C 6.302846 9.257422 10.044366 5.657718 7.403388 25 C 4.991145 7.933570 9.077083 4.512052 6.335786 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899103 30 C 6.842981 2.350162 3.612067 4.793343 4.383269 31 C 5.525121 1.360788 4.067702 3.679825 3.373689 32 H 8.292081 6.293085 5.969260 4.879228 3.124103 33 H 6.254564 2.773572 5.712041 4.661748 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432795 35 H 2.829528 2.319078 6.167309 3.359339 4.030410 36 H 2.444223 7.117445 10.618471 6.084381 6.870758 37 H 4.402482 8.691188 11.471731 6.698457 7.610607 38 H 6.755548 10.769550 12.828567 8.100748 9.168970 39 H 7.133149 9.698684 9.891060 5.820614 7.707245 40 H 4.943004 7.309106 8.047175 3.613129 5.763527 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059161 44 H 3.720695 2.354485 6.370845 3.362179 2.057270 45 H 3.610649 3.924195 6.696827 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658548 3.647261 4.817541 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862673 6.724747 0.000000 9 N 9.888064 12.125691 7.632667 0.000000 10 C 1.326734 1.359330 6.169933 10.962474 0.000000 11 C 2.214936 1.322986 5.803584 11.829169 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973418 6.488397 1.307174 8.894328 6.195692 17 C 6.467100 8.141610 2.311201 7.761574 7.735627 18 C 5.752790 7.664208 1.378963 6.862529 7.069685 19 C 8.949718 11.195169 6.480854 1.169218 10.077664 20 C 6.247283 8.349400 2.458050 5.398906 7.556280 21 C 7.297629 9.366283 3.740245 4.834653 8.572763 22 C 8.050382 10.200554 4.881435 3.514127 9.282639 23 C 7.891303 10.129580 5.089138 2.593051 9.087986 24 C 6.930006 9.197682 4.239409 3.515103 8.134500 25 C 6.046866 8.269216 2.855915 4.836668 7.321698 26 C 3.633919 4.128080 4.444445 11.403098 4.241419 27 C 3.944130 4.393817 5.222555 11.632765 4.354655 28 C 4.908628 4.784603 6.570936 12.964357 4.998285 29 C 5.539871 4.950350 7.233167 14.021232 5.507346 30 C 5.318476 4.702921 6.698450 13.840610 5.409770 31 C 4.422972 4.283322 5.365816 12.594684 4.801889 32 H 2.100421 2.148954 6.894135 10.987963 1.081461 33 H 3.241646 2.153940 6.143607 12.583006 3.145874 34 H 3.457804 5.378943 2.000671 8.222913 4.696427 35 H 5.080271 5.893532 3.324582 10.951769 6.021801 36 H 7.355876 9.004848 3.354755 7.717032 8.605916 37 H 7.713460 9.651662 4.089350 5.638143 8.974124 38 H 8.943019 11.050375 5.844034 3.495024 10.149164 39 H 7.089387 9.363285 4.875243 3.497223 8.221907 40 H 5.459086 7.663286 2.496105 5.651275 6.721356 41 H 3.853992 4.732989 4.983020 10.861476 4.377254 42 H 6.448471 5.622448 8.307769 15.036217 6.265066 43 H 6.099058 5.219796 7.451017 14.729655 6.106277 44 H 3.298065 3.922227 3.824170 10.735814 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834453 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891694 6.772215 4.156457 11.299698 6.749551 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708448 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825883 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387328 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632216 7.344281 7.854454 23 C 9.655121 7.626734 7.652584 7.541516 7.913174 24 C 8.746820 6.739028 6.594037 6.587619 6.859210 25 C 7.684892 5.525038 5.328494 5.224148 5.555845 26 C 3.250389 2.522429 1.519427 2.531617 3.013638 27 C 3.895549 3.607932 2.533545 3.604939 3.644308 28 C 4.458051 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118878 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281997 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835847 3.693501 4.727929 5.891460 34 H 4.678867 2.639629 1.925447 2.493356 3.037996 35 H 4.661526 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836501 6.577305 6.873657 6.320315 7.015024 38 H 10.449358 8.352240 8.607468 8.279323 8.827949 39 H 9.030034 7.175160 6.921705 7.060613 7.207592 40 H 7.098993 4.990212 4.577622 4.591207 4.798215 41 H 4.383802 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452558 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173283 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122746 8.518881 7.933443 11.979827 8.807808 29 C 6.565249 8.951556 8.558271 12.997383 9.579113 30 C 5.852581 8.154451 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061942 8.517019 7.751097 10.185501 8.072781 33 H 5.515801 7.240209 7.079782 11.542853 8.082532 34 H 2.491922 4.253093 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696810 8.632098 13.639711 9.852284 44 H 3.085699 4.702742 4.656260 9.625804 5.809327 45 H 2.637761 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163064 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975970 10.114883 10.198923 9.144990 7.872257 32 H 9.053470 9.629340 9.314376 8.361122 7.699393 33 H 9.091653 10.148101 10.313986 9.439615 8.297581 34 H 5.215730 6.099661 5.915439 4.758489 3.565494 35 H 6.809499 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972693 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280338 10.005757 44 H 6.799291 7.974199 8.296340 7.510650 6.251645 45 H 5.389512 6.443340 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910836 47 H 6.747082 7.898795 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128251 5.026572 5.588417 6.201322 6.276307 33 H 3.343521 4.180272 4.582376 4.319507 3.499403 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978374 9.131668 37 H 8.384831 9.229297 10.591897 11.206376 10.530410 38 H 10.111554 10.739033 12.125670 12.921166 12.414008 39 H 8.165606 8.256192 9.561250 10.672358 10.610105 40 H 5.882668 6.156912 7.513089 8.506375 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166906 5.139762 5.204266 4.243268 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673332 3.130678 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765031 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334727 5.232354 0.000000 35 H 2.809099 7.021318 4.432150 3.504575 0.000000 36 H 7.770863 9.369090 8.079007 5.293841 5.189719 37 H 9.150058 9.530360 9.187100 5.767121 6.830590 38 H 11.056208 10.482855 10.976192 7.137427 8.952040 39 H 9.440859 8.336242 9.793534 5.012676 8.070630 40 H 7.102164 7.108083 7.730272 2.716213 5.607879 41 H 3.368908 4.894406 4.872217 3.168252 4.475985 42 H 3.388129 6.874894 5.084863 6.928549 6.007205 43 H 2.136695 6.994523 3.768596 6.552640 4.549410 44 H 2.963531 5.171016 2.558606 3.554016 2.463536 45 H 4.145791 4.704937 3.727203 2.415841 3.244878 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704165 3.870355 2.512361 48 H 3.169662 7.585845 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288909 13.997008 11.662173 9.535610 43 H 9.619775 11.152333 13.138346 11.558969 9.227519 44 H 5.561291 6.821776 8.794861 8.040373 5.806808 45 H 4.831770 5.590709 7.306859 6.367432 4.283758 46 H 5.850439 6.833831 8.405834 6.368467 4.053214 47 H 5.452659 6.920069 8.816280 7.554329 5.194625 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213119 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832815 6.898150 6.074272 4.791010 4.919633 48 H 3.438896 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7386891630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000014 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2259 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2644 143. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 0.000000147 0.000001699 2 9 -0.000001201 0.000000369 0.000001398 3 9 -0.000002914 0.000000282 -0.000001088 4 8 -0.000000581 0.000000034 -0.000000474 5 7 -0.000000171 -0.000000299 0.000000103 6 7 -0.000000158 -0.000000145 -0.000001172 7 7 0.000000274 -0.000000221 -0.000000580 8 7 0.000000374 0.000000014 0.000000281 9 7 0.000003186 -0.000000779 -0.000002185 10 6 0.000000043 0.000000135 -0.000001109 11 6 -0.000000277 -0.000000104 0.000000123 12 6 0.000000220 0.000000099 0.000000291 13 6 -0.000000675 0.000000203 0.000000122 14 6 -0.000000516 0.000000275 0.000000888 15 6 -0.000001263 0.000000377 0.000000796 16 6 0.000000291 0.000000116 0.000000974 17 6 0.000001323 0.000000055 0.000001314 18 6 0.000001136 -0.000000113 0.000000453 19 6 0.000002787 -0.000001155 -0.000001732 20 6 0.000001563 -0.000000294 -0.000000066 21 6 0.000002316 -0.000000400 0.000000114 22 6 0.000002720 -0.000000514 -0.000000489 23 6 0.000002435 -0.000000491 -0.000001153 24 6 0.000001661 -0.000000511 -0.000001294 25 6 0.000001244 -0.000000358 -0.000000787 26 6 -0.000001306 0.000000237 0.000000218 27 6 -0.000001862 0.000000192 -0.000000453 28 6 -0.000002594 0.000000394 -0.000000435 29 6 -0.000002658 0.000000449 0.000000127 30 6 -0.000002221 0.000000516 0.000000834 31 6 -0.000001469 0.000000444 0.000000733 32 1 0.000000017 -0.000000337 -0.000001716 33 1 -0.000000517 0.000000307 0.000000459 34 1 -0.000000146 -0.000000082 -0.000000459 35 1 -0.000000691 0.000000405 0.000001382 36 1 0.000001833 0.000000031 0.000001553 37 1 0.000002555 -0.000000308 0.000000668 38 1 0.000003287 -0.000000611 -0.000000312 39 1 0.000001442 -0.000000603 -0.000001888 40 1 0.000000706 -0.000000283 -0.000000904 41 1 -0.000001685 0.000000115 -0.000000870 42 1 -0.000003218 0.000000570 0.000000134 43 1 -0.000002357 0.000000648 0.000001249 44 1 0.000000054 0.000000165 0.000000879 45 1 0.000000548 -0.000000066 0.000000210 46 1 -0.000001185 0.000000238 0.000000219 47 1 -0.000001219 0.000000419 0.000001196 48 1 -0.000001775 0.000000436 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000079 Search for a local minimum. Step number 73 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 73 DE= -2.82D-11 DEPred=-2.00D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00324 0.00379 0.00622 Eigenvalues --- 0.00838 0.00996 0.01157 0.01287 0.01651 Eigenvalues --- 0.01688 0.01820 0.01941 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02157 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02234 Eigenvalues --- 0.02242 0.02246 0.02255 0.02260 0.02405 Eigenvalues --- 0.02421 0.02583 0.03495 0.04291 0.04646 Eigenvalues --- 0.04896 0.05231 0.05399 0.05471 0.05617 Eigenvalues --- 0.05631 0.05912 0.06353 0.06912 0.07123 Eigenvalues --- 0.07515 0.08088 0.08536 0.09742 0.12587 Eigenvalues --- 0.15043 0.15669 0.15921 0.15923 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16023 0.16104 0.16180 0.16445 0.17129 Eigenvalues --- 0.19367 0.19602 0.20109 0.21825 0.22056 Eigenvalues --- 0.22504 0.22924 0.23393 0.23766 0.23856 Eigenvalues --- 0.24253 0.24643 0.24864 0.24988 0.25042 Eigenvalues --- 0.25053 0.25239 0.25772 0.26013 0.28245 Eigenvalues --- 0.29458 0.29867 0.30974 0.31838 0.32101 Eigenvalues --- 0.33295 0.33718 0.34449 0.34518 0.34554 Eigenvalues --- 0.34609 0.34776 0.35040 0.35260 0.35398 Eigenvalues --- 0.35433 0.35463 0.35494 0.35536 0.35657 Eigenvalues --- 0.35942 0.36045 0.36135 0.36815 0.38625 Eigenvalues --- 0.40443 0.41506 0.41775 0.42342 0.43106 Eigenvalues --- 0.43689 0.44688 0.45303 0.45739 0.46069 Eigenvalues --- 0.46274 0.46675 0.47029 0.47177 0.47805 Eigenvalues --- 0.48009 0.48890 0.49737 0.51420 0.52416 Eigenvalues --- 0.52693 0.53308 0.55201 0.55447 0.60126 Eigenvalues --- 0.63458 0.68198 1.22672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.91491668D-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= 1.62917387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.144385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119638 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338966 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288340 4.951502 6 7 0 2.380298 11.056143 5.306968 7 7 0 2.207976 12.979224 4.100064 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547521 3.961818 12.095190 10 6 0 2.998416 12.101574 4.772903 11 6 0 1.013100 12.426431 4.230391 12 6 0 0.044728 10.325496 5.218947 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391106 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484111 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649553 5.596033 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243886 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411936 10.598506 0.148761 30 6 0 -0.658599 10.996624 0.942505 31 6 0 -0.756404 10.512120 2.236400 32 1 0 4.065649 12.236293 4.884350 33 1 0 0.076056 12.806607 3.845936 34 1 0 1.023084 7.875895 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712871 7.262593 9.018672 37 1 0 -1.176794 6.588307 10.491736 38 1 0 0.400930 5.480843 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554220 6.010521 7.220102 41 1 0 1.994660 8.573252 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413919 11.680517 0.572673 44 1 0 -0.909045 10.855437 5.175997 45 1 0 0.183091 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391104 3.503097 5.531108 3.007810 0.000000 6 N 6.200208 4.775063 5.633622 3.101019 1.358744 7 N 7.520348 4.625524 5.529823 4.783358 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351185 12.653677 13.340391 9.098170 10.523859 10 C 7.374610 5.243112 5.598623 4.204416 2.082509 11 C 6.329546 3.407718 5.461208 4.115547 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498190 19 C 8.184978 11.528819 12.421406 8.058348 9.506604 20 C 3.980181 7.574529 9.568785 4.824401 6.287580 21 C 4.688516 8.675334 10.947511 6.178694 7.348599 22 C 6.063535 9.903026 11.769932 7.065114 8.291131 23 C 6.766138 10.172795 11.365141 6.849167 8.322366 24 C 6.302846 9.257423 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899123 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373723 32 H 8.292060 6.293173 5.969334 4.879204 3.124103 33 H 6.254635 2.773637 5.711945 4.661709 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432768 35 H 2.829528 2.319072 6.167319 3.359340 4.030422 36 H 2.444223 7.117454 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471727 6.698453 7.610586 38 H 6.755549 10.769556 12.828558 8.100743 9.168938 39 H 7.133149 9.698683 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856574 43 H 7.269895 2.562607 4.511652 5.762013 5.059203 44 H 3.720740 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658544 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862621 6.724719 0.000000 9 N 9.887963 12.125594 7.632667 0.000000 10 C 1.326734 1.359329 6.169884 10.962347 0.000000 11 C 2.214935 1.322987 5.803575 11.829118 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984909 10.042160 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713654 16 C 4.973388 6.488397 1.307174 8.894327 6.195672 17 C 6.467051 8.141609 2.311201 7.761574 7.735589 18 C 5.752728 7.664182 1.378963 6.862529 7.069627 19 C 8.949622 11.195081 6.480854 1.169218 10.077545 20 C 6.247205 8.349352 2.458050 5.398906 7.556200 21 C 7.297547 9.366236 3.740245 4.834653 8.572678 22 C 8.050292 10.200493 4.881435 3.514127 9.282539 23 C 7.891209 10.129502 5.089137 2.593051 9.087875 24 C 6.929916 9.197599 4.239409 3.515103 8.134391 25 C 6.046783 8.269147 2.855915 4.836668 7.321604 26 C 3.633965 4.128096 4.444444 11.403092 4.241462 27 C 3.944175 4.393803 5.222553 11.632754 4.354688 28 C 4.908688 4.784604 6.570934 12.964345 4.998342 29 C 5.539944 4.950391 7.233166 14.021223 5.507429 30 C 5.318551 4.702992 6.698450 13.840605 5.409864 31 C 4.423036 4.283385 5.365816 12.594681 4.801966 32 H 2.100422 2.148954 6.894073 10.987794 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457765 5.378897 2.000666 8.222907 4.696380 35 H 5.080278 5.893565 3.324581 10.951768 6.021823 36 H 7.355824 9.004849 3.354755 7.717033 8.605876 37 H 7.713383 9.651630 4.089350 5.638143 8.974048 38 H 8.942927 11.050316 5.844034 3.495024 10.149064 39 H 7.089298 9.363189 4.875243 3.497223 8.221792 40 H 5.459010 7.663215 2.496104 5.651276 6.721266 41 H 3.854015 4.732942 4.983017 10.861462 4.377254 42 H 6.448548 5.622492 8.307769 15.036207 6.265156 43 H 6.099138 5.219890 7.451018 14.729651 6.106384 44 H 3.298062 3.922234 3.824199 10.735837 4.121116 45 H 2.630112 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453380 10.519917 7.715254 48 H 5.891714 6.772228 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825839 8.916103 8.950532 8.913861 9.235412 20 C 7.605844 5.292485 5.289366 4.924616 5.460781 21 C 8.636745 6.387332 6.564551 6.147528 6.741832 22 C 9.598141 7.465664 7.632215 7.344281 7.854457 23 C 9.655083 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739027 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458019 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955897 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661557 2.758407 2.164188 1.094523 2.151575 36 H 7.967165 5.605680 5.842036 4.944152 5.711156 37 H 8.836502 6.577310 6.873658 6.320315 7.015025 38 H 10.449339 8.352243 8.607467 8.279323 8.827952 39 H 9.029977 7.175158 6.921701 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798220 41 H 4.383745 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452607 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146547 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516960 7.751020 10.185343 8.072675 33 H 5.515833 7.240265 7.079811 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085731 4.702787 4.656297 9.625831 5.809360 45 H 2.637744 3.936111 3.486968 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406186 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198921 9.144987 7.872255 32 H 9.053354 9.629205 9.314229 8.360982 7.699272 33 H 9.091677 10.148114 10.313980 9.439596 8.297570 34 H 5.215725 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370145 9.180075 8.803827 7.506894 6.502188 42 H 11.972692 12.989641 12.834079 11.616245 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510673 6.251671 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747084 7.898799 8.071281 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128305 5.026624 5.588501 6.201433 6.276420 33 H 3.343486 4.180200 4.582295 4.319447 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591896 11.206377 10.530413 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165599 8.256181 9.561238 10.672347 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166886 5.139737 5.204239 4.243244 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694848 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765120 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334676 5.232327 0.000000 35 H 2.809102 7.021339 4.432190 3.504575 0.000000 36 H 7.770870 9.369027 8.079072 5.293837 5.189718 37 H 9.150061 9.530254 9.187141 5.767116 6.830590 38 H 11.056210 10.482717 10.976211 7.137421 8.952039 39 H 9.440854 8.336094 9.793501 5.012671 8.070629 40 H 7.102160 7.107972 7.730249 2.716208 5.607879 41 H 3.368908 4.894424 4.872135 3.168251 4.475992 42 H 3.388129 6.875016 5.084801 6.928549 6.007214 43 H 2.136695 6.994650 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554026 2.463543 45 H 4.145789 4.704924 3.727214 2.415852 3.244853 46 H 4.338609 7.416750 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704180 3.870359 2.512361 48 H 3.169651 7.585875 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237812 7.437197 5.490284 42 H 11.039705 12.288911 13.997005 11.662161 9.535602 43 H 9.619784 11.152339 13.138349 11.558963 9.227515 44 H 5.561337 6.821816 8.794896 8.040392 5.806828 45 H 4.831758 5.590703 7.306859 6.367444 4.283766 46 H 5.850436 6.833834 8.405837 6.368474 4.053221 47 H 5.452655 6.920070 8.816283 7.554337 5.194632 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689215 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696897 0.0645944 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 3124.7383015324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2606 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3298 3007. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 0.000000278 0.000001726 2 9 -0.000001048 0.000000560 0.000001373 3 9 -0.000002997 0.000000311 -0.000001022 4 8 -0.000000566 0.000000024 -0.000000531 5 7 0.000000266 0.000000053 -0.000000360 6 7 0.000000339 -0.000000222 -0.000000562 7 7 -0.000000839 0.000000008 -0.000000606 8 7 0.000000491 -0.000000041 0.000000392 9 7 0.000003159 -0.000001060 -0.000002194 10 6 -0.000000016 -0.000000508 -0.000001247 11 6 -0.000000207 0.000000357 -0.000000125 12 6 -0.000000061 0.000000042 0.000000326 13 6 -0.000000595 -0.000000012 0.000000245 14 6 -0.000000631 0.000000283 0.000000867 15 6 -0.000001230 0.000000331 0.000000722 16 6 0.000000016 0.000000169 0.000000855 17 6 0.000001374 0.000000002 0.000001241 18 6 0.000001143 -0.000000122 0.000000574 19 6 0.000002827 -0.000000600 -0.000001706 20 6 0.000001583 -0.000000252 -0.000000059 21 6 0.000002300 -0.000000374 0.000000068 22 6 0.000002697 -0.000000543 -0.000000424 23 6 0.000002417 -0.000000722 -0.000001199 24 6 0.000001669 -0.000000551 -0.000001337 25 6 0.000001285 -0.000000343 -0.000000757 26 6 -0.000001357 0.000000296 0.000000181 27 6 -0.000001780 0.000000239 -0.000000464 28 6 -0.000002392 0.000000278 -0.000000440 29 6 -0.000002744 0.000000510 0.000000163 30 6 -0.000002222 0.000000545 0.000000726 31 6 -0.000001608 0.000000403 0.000000819 32 1 0.000000130 -0.000000340 -0.000001719 33 1 -0.000000350 0.000000025 0.000000584 34 1 -0.000000158 -0.000000045 -0.000000420 35 1 -0.000000658 0.000000354 0.000001381 36 1 0.000001806 -0.000000011 0.000001560 37 1 0.000002561 -0.000000324 0.000000648 38 1 0.000003277 -0.000000618 -0.000000318 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000310 -0.000000888 41 1 -0.000001695 0.000000118 -0.000000916 42 1 -0.000003219 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000124 0.000000134 0.000000941 45 1 0.000000602 -0.000000050 0.000000247 46 1 -0.000001177 0.000000242 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000079 Search for a local minimum. Step number 74 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 74 DE= -1.59D-11 DEPred=-2.14D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00374 0.00618 Eigenvalues --- 0.00836 0.00988 0.01159 0.01289 0.01652 Eigenvalues --- 0.01690 0.01821 0.01940 0.02047 0.02050 Eigenvalues --- 0.02100 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02241 0.02246 0.02253 0.02260 0.02405 Eigenvalues --- 0.02431 0.02593 0.03474 0.04261 0.04643 Eigenvalues --- 0.04904 0.05235 0.05428 0.05462 0.05617 Eigenvalues --- 0.05631 0.05906 0.06251 0.06938 0.07126 Eigenvalues --- 0.07515 0.08064 0.08548 0.09745 0.12576 Eigenvalues --- 0.15050 0.15678 0.15910 0.15924 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16016 Eigenvalues --- 0.16022 0.16105 0.16177 0.16453 0.17131 Eigenvalues --- 0.19385 0.19616 0.19988 0.21797 0.22065 Eigenvalues --- 0.22506 0.22925 0.23403 0.23761 0.23924 Eigenvalues --- 0.24254 0.24646 0.24862 0.24985 0.25041 Eigenvalues --- 0.25052 0.25249 0.25776 0.25974 0.28248 Eigenvalues --- 0.29444 0.29850 0.31001 0.31858 0.32066 Eigenvalues --- 0.33269 0.33709 0.34450 0.34520 0.34555 Eigenvalues --- 0.34609 0.34781 0.35040 0.35261 0.35398 Eigenvalues --- 0.35433 0.35464 0.35494 0.35537 0.35648 Eigenvalues --- 0.35944 0.36063 0.36131 0.36820 0.38671 Eigenvalues --- 0.40466 0.41505 0.41771 0.42342 0.43116 Eigenvalues --- 0.43726 0.44717 0.45309 0.45736 0.46013 Eigenvalues --- 0.46290 0.46676 0.47034 0.47180 0.47801 Eigenvalues --- 0.48011 0.48883 0.49763 0.51397 0.52434 Eigenvalues --- 0.52748 0.53393 0.55166 0.55448 0.60041 Eigenvalues --- 0.63552 0.68150 1.22668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.73179628D-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= 1.73751550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.186590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797659 10.945885 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306892 7 7 0 2.207902 12.979272 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998388 12.101623 4.772815 11 6 0 1.013042 12.426457 4.230400 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236119 6.214712 10.099590 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119877 10.482095 24 6 0 2.202337 5.275821 9.125384 25 6 0 1.306836 5.895392 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065625 12.236357 4.884215 33 1 0 0.075974 12.806623 3.845996 34 1 0 1.023095 7.875884 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176797 6.588310 10.491740 38 1 0 0.400915 5.480834 12.013246 39 1 0 3.152171 4.908297 8.751788 40 1 0 1.554214 6.010500 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680533 0.572690 44 1 0 -0.909035 10.855414 5.176033 45 1 0 0.183143 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503047 5.531112 3.007831 0.000000 6 N 6.200233 4.775001 5.633567 3.101031 1.358744 7 N 7.520322 4.625433 5.529846 4.783398 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653675 13.340407 9.098177 10.523906 10 C 7.374618 5.243027 5.598580 4.204443 2.082508 11 C 6.329506 3.407644 5.461259 4.115585 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287608 21 C 4.688515 8.675327 10.947517 6.178699 7.348627 22 C 6.063534 9.903021 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322406 24 C 6.302846 9.257422 10.044366 5.657718 7.403389 25 C 4.991145 7.933570 9.077083 4.512052 6.335787 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373688 32 H 8.292082 6.293083 5.969258 4.879228 3.124103 33 H 6.254563 2.773571 5.712043 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432795 35 H 2.829528 2.319078 6.167309 3.359339 4.030410 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610607 38 H 6.755548 10.769549 12.828566 8.100748 9.168970 39 H 7.133149 9.698684 9.891060 5.820614 7.707247 40 H 4.943004 7.309106 8.047175 3.613129 5.763529 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059161 44 H 3.720694 2.354486 6.370846 3.362178 2.057270 45 H 3.610649 3.924195 6.696827 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647261 4.817540 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862674 6.724747 0.000000 9 N 9.888065 12.125693 7.632667 0.000000 10 C 1.326734 1.359330 6.169934 10.962476 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694152 6.874409 3.148752 10.341538 6.713648 16 C 4.973418 6.488397 1.307174 8.894327 6.195693 17 C 6.467101 8.141611 2.311201 7.761574 7.735628 18 C 5.752791 7.664209 1.378963 6.862529 7.069686 19 C 8.949720 11.195170 6.480854 1.169218 10.077666 20 C 6.247285 8.349401 2.458050 5.398906 7.556282 21 C 7.297630 9.366283 3.740245 4.834653 8.572765 22 C 8.050384 10.200555 4.881435 3.514127 9.282640 23 C 7.891304 10.129581 5.089138 2.593051 9.087988 24 C 6.930008 9.197683 4.239410 3.515103 8.134502 25 C 6.046868 8.269218 2.855915 4.836668 7.321700 26 C 3.633918 4.128079 4.444445 11.403098 4.241418 27 C 3.944129 4.393817 5.222555 11.632765 4.354654 28 C 4.908627 4.784603 6.570936 12.964357 4.998284 29 C 5.539869 4.950349 7.233167 14.021232 5.507344 30 C 5.318474 4.702920 6.698449 13.840610 5.409768 31 C 4.422971 4.283321 5.365816 12.594684 4.801887 32 H 2.100421 2.148954 6.894136 10.987966 1.081461 33 H 3.241646 2.153940 6.143607 12.583006 3.145874 34 H 3.457804 5.378944 2.000671 8.222913 4.696428 35 H 5.080270 5.893531 3.324582 10.951769 6.021801 36 H 7.355877 9.004848 3.354755 7.717032 8.605917 37 H 7.713461 9.651662 4.089350 5.638143 8.974124 38 H 8.943020 11.050375 5.844034 3.495024 10.149166 39 H 7.089390 9.363287 4.875244 3.497223 8.221910 40 H 5.459088 7.663288 2.496105 5.651275 6.721359 41 H 3.853991 4.732990 4.983020 10.861476 4.377254 42 H 6.448469 5.622448 8.307769 15.036218 6.265065 43 H 6.099057 5.219794 7.451017 14.729655 6.106275 44 H 3.298065 3.922226 3.824169 10.735813 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834453 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387328 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746821 6.739028 6.594037 6.587619 6.859210 25 C 7.684893 5.525038 5.328494 5.224148 5.555845 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895549 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693502 4.727929 5.891460 34 H 4.678867 2.639629 1.925447 2.493356 3.037996 35 H 4.661526 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577304 6.873657 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030035 7.175161 6.921706 7.060613 7.207592 40 H 7.098994 4.990212 4.577622 4.591207 4.798214 41 H 4.383803 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452557 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517020 7.751099 10.185504 8.072783 33 H 5.515800 7.240208 7.079781 11.542853 8.082532 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636413 14.026533 10.653505 43 H 6.493647 8.696810 8.632098 13.639711 9.852284 44 H 3.085699 4.702741 4.656259 9.625804 5.809326 45 H 2.637761 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198923 9.144990 7.872257 32 H 9.053472 9.629342 9.314378 8.361125 7.699396 33 H 9.091652 10.148100 10.313986 9.439615 8.297581 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809499 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972693 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280338 10.005757 44 H 6.799290 7.974198 8.296339 7.510649 6.251645 45 H 5.389512 6.443340 6.650222 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910835 47 H 6.747082 7.898795 8.071275 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128250 5.026571 5.588415 6.201320 6.276305 33 H 3.343522 4.180274 4.582377 4.319509 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561250 10.672358 10.610105 40 H 5.882668 6.156912 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765029 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334728 5.232354 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369091 8.079006 5.293841 5.189719 37 H 9.150057 9.530361 9.187099 5.767121 6.830590 38 H 11.056208 10.482857 10.976191 7.137426 8.952040 39 H 9.440859 8.336245 9.793535 5.012676 8.070630 40 H 7.102164 7.108086 7.730273 2.716214 5.607880 41 H 3.368908 4.894406 4.872218 3.168252 4.475984 42 H 3.388129 6.874891 5.084864 6.928549 6.007205 43 H 2.136695 6.994520 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558606 3.554015 2.463535 45 H 4.145791 4.704937 3.727203 2.415841 3.244878 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585844 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288909 13.997008 11.662173 9.535610 43 H 9.619775 11.152333 13.138346 11.558969 9.227520 44 H 5.561290 6.821775 8.794860 8.040373 5.806808 45 H 4.831771 5.590708 7.306858 6.367432 4.283758 46 H 5.850438 6.833831 8.405834 6.368467 4.053214 47 H 5.452660 6.920069 8.816280 7.554329 5.194625 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213119 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387030562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3115 1590. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000643 0.000000144 0.000001696 2 9 -0.000001206 0.000000366 0.000001397 3 9 -0.000002913 0.000000282 -0.000001090 4 8 -0.000000582 0.000000036 -0.000000473 5 7 -0.000000173 -0.000000312 0.000000112 6 7 -0.000000176 -0.000000143 -0.000001179 7 7 0.000000294 -0.000000228 -0.000000577 8 7 0.000000369 0.000000015 0.000000280 9 7 0.000003186 -0.000000770 -0.000002185 10 6 0.000000044 0.000000149 -0.000001111 11 6 -0.000000278 -0.000000105 0.000000128 12 6 0.000000228 0.000000102 0.000000290 13 6 -0.000000678 0.000000203 0.000000117 14 6 -0.000000511 0.000000275 0.000000890 15 6 -0.000001266 0.000000378 0.000000797 16 6 0.000000298 0.000000116 0.000000979 17 6 0.000001324 0.000000057 0.000001317 18 6 0.000001136 -0.000000115 0.000000450 19 6 0.000002788 -0.000001172 -0.000001730 20 6 0.000001563 -0.000000294 -0.000000066 21 6 0.000002316 -0.000000401 0.000000114 22 6 0.000002718 -0.000000511 -0.000000491 23 6 0.000002436 -0.000000484 -0.000001154 24 6 0.000001661 -0.000000509 -0.000001293 25 6 0.000001242 -0.000000357 -0.000000787 26 6 -0.000001304 0.000000236 0.000000218 27 6 -0.000001863 0.000000189 -0.000000455 28 6 -0.000002598 0.000000396 -0.000000434 29 6 -0.000002657 0.000000448 0.000000126 30 6 -0.000002221 0.000000516 0.000000836 31 6 -0.000001465 0.000000445 0.000000730 32 1 0.000000015 -0.000000337 -0.000001716 33 1 -0.000000520 0.000000311 0.000000455 34 1 -0.000000146 -0.000000083 -0.000000459 35 1 -0.000000691 0.000000407 0.000001382 36 1 0.000001833 0.000000033 0.000001553 37 1 0.000002555 -0.000000308 0.000000669 38 1 0.000003287 -0.000000611 -0.000000311 39 1 0.000001443 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000283 -0.000000904 41 1 -0.000001685 0.000000115 -0.000000869 42 1 -0.000003218 0.000000570 0.000000135 43 1 -0.000002357 0.000000648 0.000001249 44 1 0.000000053 0.000000165 0.000000879 45 1 0.000000547 -0.000000066 0.000000211 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001219 0.000000418 0.000001195 48 1 -0.000001775 0.000000436 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000082 Search for a local minimum. Step number 75 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 75 DE= -3.77D-11 DEPred=-2.19D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00324 0.00379 0.00622 Eigenvalues --- 0.00838 0.00997 0.01159 0.01287 0.01651 Eigenvalues --- 0.01688 0.01820 0.01942 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02241 0.02246 0.02254 0.02260 0.02405 Eigenvalues --- 0.02422 0.02585 0.03497 0.04292 0.04649 Eigenvalues --- 0.04898 0.05232 0.05400 0.05471 0.05617 Eigenvalues --- 0.05631 0.05912 0.06355 0.06915 0.07122 Eigenvalues --- 0.07517 0.08088 0.08538 0.09744 0.12588 Eigenvalues --- 0.15040 0.15669 0.15921 0.15923 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16105 0.16180 0.16447 0.17129 Eigenvalues --- 0.19369 0.19613 0.20107 0.21828 0.22056 Eigenvalues --- 0.22505 0.22925 0.23391 0.23767 0.23860 Eigenvalues --- 0.24255 0.24641 0.24865 0.24989 0.25044 Eigenvalues --- 0.25054 0.25254 0.25774 0.26014 0.28260 Eigenvalues --- 0.29458 0.29871 0.30978 0.31834 0.32112 Eigenvalues --- 0.33300 0.33719 0.34450 0.34520 0.34555 Eigenvalues --- 0.34609 0.34778 0.35041 0.35260 0.35398 Eigenvalues --- 0.35433 0.35464 0.35494 0.35537 0.35661 Eigenvalues --- 0.35943 0.36052 0.36136 0.36820 0.38629 Eigenvalues --- 0.40447 0.41507 0.41778 0.42343 0.43102 Eigenvalues --- 0.43690 0.44691 0.45303 0.45733 0.46062 Eigenvalues --- 0.46281 0.46676 0.47032 0.47178 0.47808 Eigenvalues --- 0.48010 0.48887 0.49736 0.51433 0.52416 Eigenvalues --- 0.52716 0.53335 0.55213 0.55444 0.60135 Eigenvalues --- 0.63460 0.68253 1.22675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.53539649D-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= 1.62560826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003538 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.305345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119638 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288340 4.951502 6 7 0 2.380297 11.056143 5.306970 7 7 0 2.207977 12.979223 4.100064 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101574 4.772904 11 6 0 1.013100 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649553 5.596034 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996624 0.942504 31 6 0 -0.756404 10.512120 2.236400 32 1 0 4.065650 12.236293 4.884352 33 1 0 0.076058 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262592 9.018672 37 1 0 -1.176793 6.588308 10.491736 38 1 0 0.400930 5.480844 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175997 45 1 0 0.183090 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503098 5.531108 3.007809 0.000000 6 N 6.200207 4.775064 5.633622 3.101018 1.358744 7 N 7.520348 4.625525 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351185 12.653677 13.340391 9.098170 10.523858 10 C 7.374610 5.243113 5.598624 4.204416 2.082509 11 C 6.329547 3.407719 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498190 19 C 8.184978 11.528819 12.421406 8.058348 9.506603 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348599 22 C 6.063535 9.903026 11.769932 7.065113 8.291130 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292060 6.293174 5.969335 4.879204 3.124103 33 H 6.254637 2.773639 5.711944 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828558 8.100743 9.168937 39 H 7.133149 9.698683 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658544 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887962 12.125593 7.632667 0.000000 10 C 1.326734 1.359329 6.169884 10.962345 0.000000 11 C 2.214935 1.322987 5.803575 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195672 17 C 6.467050 8.141609 2.311201 7.761574 7.735588 18 C 5.752727 7.664182 1.378963 6.862529 7.069627 19 C 8.949620 11.195080 6.480854 1.169218 10.077543 20 C 6.247204 8.349352 2.458050 5.398906 7.556198 21 C 7.297545 9.366235 3.740245 4.834653 8.572676 22 C 8.050290 10.200492 4.881435 3.514127 9.282537 23 C 7.891207 10.129501 5.089137 2.593051 9.087874 24 C 6.929915 9.197598 4.239409 3.515103 8.134389 25 C 6.046782 8.269147 2.855915 4.836668 7.321603 26 C 3.633966 4.128097 4.444444 11.403092 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354688 28 C 4.908689 4.784604 6.570934 12.964345 4.998342 29 C 5.539945 4.950391 7.233166 14.021223 5.507431 30 C 5.318552 4.702993 6.698450 13.840604 5.409865 31 C 4.423037 4.283386 5.365816 12.594681 4.801968 32 H 2.100422 2.148954 6.894072 10.987791 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378897 2.000666 8.222907 4.696379 35 H 5.080278 5.893566 3.324581 10.951768 6.021823 36 H 7.355823 9.004850 3.354755 7.717033 8.605875 37 H 7.713381 9.651629 4.089350 5.638143 8.974047 38 H 8.942925 11.050315 5.844034 3.495024 10.149062 39 H 7.089297 9.363189 4.875243 3.497223 8.221791 40 H 5.459010 7.663214 2.496104 5.651276 6.721266 41 H 3.854015 4.732942 4.983017 10.861462 4.377254 42 H 6.448549 5.622493 8.307769 15.036207 6.265158 43 H 6.099139 5.219891 7.451018 14.729651 6.106386 44 H 3.298062 3.922234 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772228 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825838 8.916103 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598141 7.465664 7.632215 7.344281 7.854457 23 C 9.655083 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955897 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577310 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383744 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452608 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146547 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516959 7.751019 10.185340 8.072673 33 H 5.515834 7.240266 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085731 4.702787 4.656298 9.625831 5.809360 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198921 9.144987 7.872255 32 H 9.053352 9.629203 9.314227 8.360980 7.699271 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989641 12.834078 11.616245 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510674 6.251671 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128306 5.026625 5.588502 6.201435 6.276422 33 H 3.343485 4.180198 4.582294 4.319447 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591895 11.206377 10.530413 38 H 10.111552 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672347 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166885 5.139736 5.204239 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765121 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432190 3.504575 0.000000 36 H 7.770870 9.369026 8.079074 5.293837 5.189718 37 H 9.150061 9.530251 9.187140 5.767116 6.830589 38 H 11.056210 10.482714 10.976211 7.137421 8.952039 39 H 9.440854 8.336093 9.793501 5.012671 8.070629 40 H 7.102160 7.107971 7.730250 2.716208 5.607879 41 H 3.368908 4.894424 4.872134 3.168251 4.475992 42 H 3.388129 6.875018 5.084800 6.928549 6.007214 43 H 2.136695 6.994652 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554027 2.463544 45 H 4.145789 4.704924 3.727214 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237812 7.437197 5.490284 42 H 11.039705 12.288910 13.997005 11.662161 9.535602 43 H 9.619784 11.152339 13.138349 11.558963 9.227515 44 H 5.561338 6.821816 8.794896 8.040393 5.806829 45 H 4.831758 5.590702 7.306859 6.367445 4.283767 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452655 6.920071 8.816283 7.554337 5.194631 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382944789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2275 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1498. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 0.000000279 0.000001724 2 9 -0.000001047 0.000000563 0.000001372 3 9 -0.000003000 0.000000312 -0.000001021 4 8 -0.000000565 0.000000026 -0.000000534 5 7 0.000000272 0.000000050 -0.000000364 6 7 0.000000340 -0.000000222 -0.000000555 7 7 -0.000000854 0.000000009 -0.000000606 8 7 0.000000491 -0.000000041 0.000000394 9 7 0.000003159 -0.000001061 -0.000002195 10 6 -0.000000015 -0.000000514 -0.000001251 11 6 -0.000000202 0.000000368 -0.000000128 12 6 -0.000000064 0.000000042 0.000000325 13 6 -0.000000595 -0.000000018 0.000000246 14 6 -0.000000631 0.000000285 0.000000868 15 6 -0.000001231 0.000000331 0.000000722 16 6 0.000000012 0.000000168 0.000000854 17 6 0.000001375 0.000000002 0.000001241 18 6 0.000001144 -0.000000124 0.000000576 19 6 0.000002827 -0.000000598 -0.000001704 20 6 0.000001584 -0.000000252 -0.000000059 21 6 0.000002300 -0.000000375 0.000000066 22 6 0.000002695 -0.000000543 -0.000000424 23 6 0.000002418 -0.000000724 -0.000001201 24 6 0.000001669 -0.000000551 -0.000001338 25 6 0.000001284 -0.000000342 -0.000000756 26 6 -0.000001356 0.000000297 0.000000182 27 6 -0.000001778 0.000000239 -0.000000465 28 6 -0.000002389 0.000000276 -0.000000440 29 6 -0.000002746 0.000000510 0.000000163 30 6 -0.000002222 0.000000545 0.000000724 31 6 -0.000001608 0.000000403 0.000000820 32 1 0.000000131 -0.000000340 -0.000001720 33 1 -0.000000347 0.000000020 0.000000585 34 1 -0.000000158 -0.000000045 -0.000000420 35 1 -0.000000658 0.000000353 0.000001381 36 1 0.000001806 -0.000000010 0.000001560 37 1 0.000002561 -0.000000325 0.000000648 38 1 0.000003277 -0.000000618 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000310 -0.000000887 41 1 -0.000001695 0.000000118 -0.000000915 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000125 0.000000134 0.000000942 45 1 0.000000603 -0.000000051 0.000000249 46 1 -0.000001176 0.000000242 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000081 Search for a local minimum. Step number 76 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 76 DE= 3.32D-11 DEPred=-2.31D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00221 0.00326 0.00374 0.00618 Eigenvalues --- 0.00836 0.00989 0.01161 0.01289 0.01653 Eigenvalues --- 0.01691 0.01821 0.01940 0.02047 0.02050 Eigenvalues --- 0.02100 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02217 0.02233 Eigenvalues --- 0.02241 0.02246 0.02253 0.02260 0.02405 Eigenvalues --- 0.02432 0.02596 0.03476 0.04261 0.04645 Eigenvalues --- 0.04906 0.05236 0.05430 0.05462 0.05617 Eigenvalues --- 0.05631 0.05906 0.06251 0.06940 0.07125 Eigenvalues --- 0.07517 0.08063 0.08550 0.09746 0.12576 Eigenvalues --- 0.15048 0.15678 0.15910 0.15924 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16016 Eigenvalues --- 0.16023 0.16105 0.16177 0.16456 0.17131 Eigenvalues --- 0.19386 0.19627 0.19986 0.21798 0.22066 Eigenvalues --- 0.22506 0.22926 0.23402 0.23764 0.23927 Eigenvalues --- 0.24256 0.24644 0.24864 0.24986 0.25044 Eigenvalues --- 0.25053 0.25264 0.25778 0.25975 0.28262 Eigenvalues --- 0.29444 0.29853 0.31006 0.31853 0.32077 Eigenvalues --- 0.33275 0.33710 0.34450 0.34522 0.34555 Eigenvalues --- 0.34609 0.34783 0.35041 0.35261 0.35398 Eigenvalues --- 0.35433 0.35464 0.35494 0.35537 0.35652 Eigenvalues --- 0.35944 0.36070 0.36133 0.36825 0.38677 Eigenvalues --- 0.40471 0.41506 0.41773 0.42343 0.43111 Eigenvalues --- 0.43728 0.44720 0.45310 0.45731 0.46004 Eigenvalues --- 0.46298 0.46676 0.47037 0.47181 0.47802 Eigenvalues --- 0.48011 0.48880 0.49763 0.51411 0.52433 Eigenvalues --- 0.52769 0.53431 0.55176 0.55444 0.60050 Eigenvalues --- 0.63557 0.68201 1.22671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.18245384D-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= 1.73660887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.312872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306891 7 7 0 2.207902 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998388 12.101623 4.772814 11 6 0 1.013041 12.426457 4.230400 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236119 6.214712 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202337 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065624 12.236358 4.884213 33 1 0 0.075973 12.806623 3.845997 34 1 0 1.023096 7.875884 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588310 10.491741 38 1 0 0.400916 5.480834 12.013246 39 1 0 3.152171 4.908296 8.751787 40 1 0 1.554213 6.010500 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200233 4.775000 5.633566 3.101032 1.358744 7 N 7.520322 4.625431 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653675 13.340407 9.098177 10.523906 10 C 7.374619 5.243026 5.598580 4.204444 2.082508 11 C 6.329505 3.407643 5.461259 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421421 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947517 6.178699 7.348627 22 C 6.063534 9.903020 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335787 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373688 32 H 8.292082 6.293082 5.969257 4.879228 3.124103 33 H 6.254562 2.773570 5.712045 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707247 40 H 4.943004 7.309106 8.047175 3.613129 5.763529 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720694 2.354486 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647261 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724747 0.000000 9 N 9.888066 12.125694 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962477 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467102 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069686 19 C 8.949721 11.195171 6.480854 1.169218 10.077667 20 C 6.247285 8.349402 2.458050 5.398906 7.556283 21 C 7.297631 9.366283 3.740245 4.834653 8.572765 22 C 8.050384 10.200555 4.881435 3.514127 9.282641 23 C 7.891305 10.129582 5.089138 2.593051 9.087989 24 C 6.930010 9.197684 4.239410 3.515103 8.134503 25 C 6.046869 8.269219 2.855915 4.836668 7.321702 26 C 3.633918 4.128079 4.444445 11.403098 4.241417 27 C 3.944129 4.393817 5.222555 11.632765 4.354654 28 C 4.908626 4.784603 6.570936 12.964357 4.998284 29 C 5.539869 4.950349 7.233167 14.021232 5.507343 30 C 5.318473 4.702919 6.698449 13.840610 5.409767 31 C 4.422970 4.283320 5.365816 12.594684 4.801886 32 H 2.100421 2.148954 6.894137 10.987968 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696428 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355878 9.004848 3.354755 7.717032 8.605918 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149166 39 H 7.089391 9.363288 4.875244 3.497223 8.221912 40 H 5.459090 7.663290 2.496105 5.651275 6.721360 41 H 3.853991 4.732990 4.983020 10.861476 4.377254 42 H 6.448468 5.622447 8.307769 15.036218 6.265063 43 H 6.099056 5.219793 7.451017 14.729654 6.106274 44 H 3.298065 3.922226 3.824169 10.735813 4.121114 45 H 2.630126 4.224714 2.735023 9.027351 3.834453 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636757 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746821 6.739028 6.594037 6.587619 6.859210 25 C 7.684893 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753711 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693502 4.727929 5.891460 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577304 6.873657 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030036 7.175161 6.921706 7.060613 7.207591 40 H 7.098995 4.990213 4.577623 4.591207 4.798214 41 H 4.383804 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452557 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630258 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517021 7.751100 10.185506 8.072784 33 H 5.515800 7.240208 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636413 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702741 4.656259 9.625803 5.809326 45 H 2.637762 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724444 27 C 8.782014 9.704687 9.461765 8.220617 7.116991 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198923 9.144990 7.872257 32 H 9.053473 9.629344 9.314380 8.361127 7.699397 33 H 9.091652 10.148100 10.313986 9.439615 8.297582 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280338 10.005757 44 H 6.799289 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071275 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128249 5.026570 5.588414 6.201318 6.276303 33 H 3.343523 4.180275 4.582378 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561251 10.672358 10.610105 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765028 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232354 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369092 8.079005 5.293841 5.189719 37 H 9.150057 9.530361 9.187098 5.767121 6.830590 38 H 11.056208 10.482858 10.976190 7.137426 8.952040 39 H 9.440859 8.336247 9.793536 5.012676 8.070630 40 H 7.102164 7.108087 7.730273 2.716214 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874890 5.084865 6.928549 6.007205 43 H 2.136695 6.994519 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727203 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585844 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288909 13.997008 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561290 6.821774 8.794859 8.040373 5.806808 45 H 4.831771 5.590708 7.306858 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053214 47 H 5.452660 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213120 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387129408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2011 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2270 2072. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000643 0.000000141 0.000001695 2 9 -0.000001209 0.000000364 0.000001396 3 9 -0.000002912 0.000000281 -0.000001091 4 8 -0.000000583 0.000000037 -0.000000473 5 7 -0.000000173 -0.000000320 0.000000118 6 7 -0.000000186 -0.000000142 -0.000001182 7 7 0.000000305 -0.000000234 -0.000000575 8 7 0.000000366 0.000000015 0.000000279 9 7 0.000003186 -0.000000765 -0.000002185 10 6 0.000000045 0.000000157 -0.000001113 11 6 -0.000000280 -0.000000104 0.000000132 12 6 0.000000233 0.000000104 0.000000289 13 6 -0.000000680 0.000000202 0.000000114 14 6 -0.000000508 0.000000275 0.000000891 15 6 -0.000001267 0.000000378 0.000000798 16 6 0.000000302 0.000000116 0.000000982 17 6 0.000001325 0.000000059 0.000001318 18 6 0.000001136 -0.000000116 0.000000448 19 6 0.000002789 -0.000001184 -0.000001729 20 6 0.000001562 -0.000000294 -0.000000067 21 6 0.000002316 -0.000000402 0.000000113 22 6 0.000002716 -0.000000509 -0.000000492 23 6 0.000002437 -0.000000480 -0.000001155 24 6 0.000001661 -0.000000508 -0.000001293 25 6 0.000001242 -0.000000356 -0.000000787 26 6 -0.000001303 0.000000236 0.000000218 27 6 -0.000001863 0.000000188 -0.000000457 28 6 -0.000002601 0.000000398 -0.000000433 29 6 -0.000002656 0.000000447 0.000000125 30 6 -0.000002222 0.000000516 0.000000838 31 6 -0.000001462 0.000000446 0.000000728 32 1 0.000000014 -0.000000337 -0.000001716 33 1 -0.000000522 0.000000314 0.000000452 34 1 -0.000000146 -0.000000084 -0.000000460 35 1 -0.000000692 0.000000407 0.000001383 36 1 0.000001833 0.000000034 0.000001552 37 1 0.000002555 -0.000000309 0.000000670 38 1 0.000003287 -0.000000611 -0.000000310 39 1 0.000001443 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000283 -0.000000903 41 1 -0.000001686 0.000000116 -0.000000868 42 1 -0.000003217 0.000000570 0.000000135 43 1 -0.000002358 0.000000648 0.000001249 44 1 0.000000053 0.000000165 0.000000879 45 1 0.000000546 -0.000000066 0.000000211 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001219 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000084 Search for a local minimum. Step number 77 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 77 DE= -9.55D-12 DEPred=-2.31D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00226 0.00324 0.00379 0.00623 Eigenvalues --- 0.00838 0.00998 0.01161 0.01288 0.01652 Eigenvalues --- 0.01689 0.01821 0.01942 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02241 0.02247 0.02253 0.02260 0.02406 Eigenvalues --- 0.02422 0.02587 0.03498 0.04292 0.04651 Eigenvalues --- 0.04900 0.05233 0.05401 0.05471 0.05617 Eigenvalues --- 0.05631 0.05912 0.06356 0.06917 0.07121 Eigenvalues --- 0.07519 0.08087 0.08540 0.09745 0.12588 Eigenvalues --- 0.15038 0.15669 0.15920 0.15924 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16105 0.16180 0.16450 0.17129 Eigenvalues --- 0.19371 0.19625 0.20105 0.21830 0.22057 Eigenvalues --- 0.22505 0.22926 0.23390 0.23769 0.23864 Eigenvalues --- 0.24257 0.24638 0.24866 0.24990 0.25046 Eigenvalues --- 0.25054 0.25269 0.25777 0.26016 0.28275 Eigenvalues --- 0.29458 0.29875 0.30982 0.31830 0.32123 Eigenvalues --- 0.33305 0.33720 0.34450 0.34522 0.34555 Eigenvalues --- 0.34609 0.34781 0.35042 0.35260 0.35398 Eigenvalues --- 0.35433 0.35464 0.35494 0.35537 0.35664 Eigenvalues --- 0.35943 0.36058 0.36137 0.36825 0.38633 Eigenvalues --- 0.40452 0.41508 0.41780 0.42344 0.43097 Eigenvalues --- 0.43691 0.44693 0.45303 0.45728 0.46055 Eigenvalues --- 0.46288 0.46676 0.47034 0.47179 0.47809 Eigenvalues --- 0.48010 0.48884 0.49736 0.51447 0.52417 Eigenvalues --- 0.52739 0.53366 0.55226 0.55440 0.60147 Eigenvalues --- 0.63463 0.68305 1.22677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.93509417D-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= 1.62337515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.410031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306970 7 7 0 2.207977 12.979223 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772905 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649554 5.596034 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996624 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884354 33 1 0 0.076058 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262592 9.018672 37 1 0 -1.176793 6.588308 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503098 5.531108 3.007809 0.000000 6 N 6.200207 4.775064 5.633623 3.101018 1.358744 7 N 7.520349 4.625526 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523858 10 C 7.374610 5.243114 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293175 5.969336 4.879203 3.124103 33 H 6.254637 2.773639 5.711943 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828557 8.100743 9.168937 39 H 7.133149 9.698683 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887961 12.125592 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962343 0.000000 11 C 2.214935 1.322987 5.803574 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215349 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467050 8.141609 2.311201 7.761574 7.735588 18 C 5.752726 7.664181 1.378963 6.862529 7.069626 19 C 8.949619 11.195079 6.480854 1.169218 10.077542 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297544 9.366234 3.740245 4.834653 8.572675 22 C 8.050289 10.200491 4.881435 3.514127 9.282536 23 C 7.891207 10.129500 5.089137 2.593051 9.087873 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046782 8.269146 2.855915 4.836668 7.321602 26 C 3.633966 4.128097 4.444444 11.403092 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702994 6.698450 13.840604 5.409866 31 C 4.423038 4.283387 5.365816 12.594680 4.801968 32 H 2.100422 2.148954 6.894071 10.987790 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696379 35 H 5.080279 5.893566 3.324581 10.951768 6.021823 36 H 7.355823 9.004850 3.354755 7.717033 8.605875 37 H 7.713380 9.651628 4.089350 5.638143 8.974045 38 H 8.942924 11.050314 5.844034 3.495024 10.149061 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459009 7.663214 2.496104 5.651276 6.721265 41 H 3.854015 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622493 8.307769 15.036207 6.265159 43 H 6.099140 5.219892 7.451018 14.729651 6.106387 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279323 8.827952 39 H 9.029976 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452608 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997375 9.579110 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516959 7.751018 10.185339 8.072672 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053350 9.629201 9.314226 8.360979 7.699270 33 H 9.091677 10.148114 10.313979 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296368 7.510674 6.251672 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026625 5.588503 6.201436 6.276423 33 H 3.343485 4.180198 4.582293 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739027 12.125663 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765122 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079074 5.293837 5.189718 37 H 9.150061 9.530250 9.187140 5.767116 6.830589 38 H 11.056210 10.482712 10.976211 7.137421 8.952039 39 H 9.440854 8.336092 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716208 5.607879 41 H 3.368908 4.894424 4.872133 3.168251 4.475992 42 H 3.388129 6.875019 5.084799 6.928549 6.007214 43 H 2.136695 6.994653 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437197 5.490284 42 H 11.039705 12.288910 13.997005 11.662161 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561338 6.821816 8.794896 8.040393 5.806830 45 H 4.831758 5.590702 7.306859 6.367445 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382893723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2263 2109. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000692 0.000000280 0.000001724 2 9 -0.000001047 0.000000566 0.000001371 3 9 -0.000003001 0.000000313 -0.000001020 4 8 -0.000000565 0.000000027 -0.000000536 5 7 0.000000274 0.000000048 -0.000000365 6 7 0.000000340 -0.000000221 -0.000000551 7 7 -0.000000862 0.000000009 -0.000000605 8 7 0.000000491 -0.000000041 0.000000395 9 7 0.000003159 -0.000001062 -0.000002195 10 6 -0.000000014 -0.000000516 -0.000001253 11 6 -0.000000199 0.000000375 -0.000000129 12 6 -0.000000066 0.000000042 0.000000324 13 6 -0.000000596 -0.000000021 0.000000246 14 6 -0.000000631 0.000000286 0.000000869 15 6 -0.000001231 0.000000331 0.000000722 16 6 0.000000010 0.000000167 0.000000852 17 6 0.000001376 0.000000002 0.000001241 18 6 0.000001144 -0.000000125 0.000000577 19 6 0.000002827 -0.000000597 -0.000001702 20 6 0.000001584 -0.000000252 -0.000000059 21 6 0.000002300 -0.000000375 0.000000065 22 6 0.000002694 -0.000000542 -0.000000424 23 6 0.000002419 -0.000000724 -0.000001202 24 6 0.000001668 -0.000000551 -0.000001338 25 6 0.000001284 -0.000000341 -0.000000756 26 6 -0.000001356 0.000000297 0.000000182 27 6 -0.000001777 0.000000239 -0.000000466 28 6 -0.000002387 0.000000275 -0.000000441 29 6 -0.000002746 0.000000510 0.000000163 30 6 -0.000002221 0.000000546 0.000000723 31 6 -0.000001609 0.000000404 0.000000821 32 1 0.000000132 -0.000000340 -0.000001720 33 1 -0.000000346 0.000000017 0.000000585 34 1 -0.000000158 -0.000000044 -0.000000420 35 1 -0.000000658 0.000000353 0.000001382 36 1 0.000001805 -0.000000009 0.000001560 37 1 0.000002561 -0.000000325 0.000000648 38 1 0.000003278 -0.000000619 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000310 -0.000000887 41 1 -0.000001695 0.000000118 -0.000000915 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000125 0.000000133 0.000000943 45 1 0.000000604 -0.000000051 0.000000250 46 1 -0.000001176 0.000000242 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000082 Search for a local minimum. Step number 78 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 78 DE= 1.23D-11 DEPred=-2.41D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00221 0.00326 0.00374 0.00618 Eigenvalues --- 0.00836 0.00990 0.01163 0.01289 0.01653 Eigenvalues --- 0.01691 0.01821 0.01941 0.02047 0.02050 Eigenvalues --- 0.02100 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02213 0.02217 0.02233 Eigenvalues --- 0.02241 0.02246 0.02252 0.02260 0.02405 Eigenvalues --- 0.02433 0.02598 0.03477 0.04260 0.04646 Eigenvalues --- 0.04907 0.05237 0.05430 0.05463 0.05617 Eigenvalues --- 0.05631 0.05906 0.06251 0.06943 0.07123 Eigenvalues --- 0.07520 0.08062 0.08552 0.09748 0.12576 Eigenvalues --- 0.15047 0.15678 0.15910 0.15924 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16016 Eigenvalues --- 0.16023 0.16106 0.16177 0.16458 0.17131 Eigenvalues --- 0.19386 0.19639 0.19985 0.21800 0.22067 Eigenvalues --- 0.22507 0.22927 0.23401 0.23767 0.23930 Eigenvalues --- 0.24257 0.24641 0.24865 0.24986 0.25045 Eigenvalues --- 0.25053 0.25279 0.25781 0.25976 0.28277 Eigenvalues --- 0.29444 0.29857 0.31010 0.31848 0.32087 Eigenvalues --- 0.33280 0.33711 0.34450 0.34524 0.34556 Eigenvalues --- 0.34609 0.34786 0.35042 0.35261 0.35398 Eigenvalues --- 0.35433 0.35464 0.35494 0.35537 0.35655 Eigenvalues --- 0.35944 0.36077 0.36134 0.36830 0.38682 Eigenvalues --- 0.40476 0.41507 0.41776 0.42344 0.43106 Eigenvalues --- 0.43731 0.44723 0.45310 0.45727 0.45997 Eigenvalues --- 0.46305 0.46676 0.47039 0.47181 0.47804 Eigenvalues --- 0.48012 0.48877 0.49764 0.51426 0.52431 Eigenvalues --- 0.52789 0.53471 0.55188 0.55440 0.60062 Eigenvalues --- 0.63560 0.68249 1.22674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.45943549D-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= 1.73601901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003635 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.392303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961778 12.095198 10 6 0 2.998388 12.101624 4.772813 11 6 0 1.013041 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756381 10.512128 2.236413 32 1 0 4.065624 12.236358 4.884212 33 1 0 0.075973 12.806624 3.845997 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480834 12.013246 39 1 0 3.152170 4.908296 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413893 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.775000 5.633566 3.101032 1.358744 7 N 7.520322 4.625431 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523907 10 C 7.374619 5.243026 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461259 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831758 4.135875 5.498208 19 C 8.184978 11.528815 12.421421 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769941 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293081 5.969257 4.879229 3.124103 33 H 6.254561 2.773570 5.712045 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707248 40 H 4.943004 7.309106 8.047175 3.613130 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888067 12.125694 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962478 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949721 11.195172 6.480854 1.169218 10.077668 20 C 6.247286 8.349402 2.458050 5.398906 7.556283 21 C 7.297632 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282641 23 C 7.891306 10.129582 5.089138 2.593051 9.087990 24 C 6.930010 9.197685 4.239410 3.515103 8.134504 25 C 6.046870 8.269219 2.855915 4.836668 7.321702 26 C 3.633917 4.128079 4.444445 11.403098 4.241417 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908626 4.784603 6.570936 12.964357 4.998283 29 C 5.539868 4.950349 7.233167 14.021232 5.507342 30 C 5.318473 4.702918 6.698449 13.840610 5.409766 31 C 4.422970 4.283320 5.365816 12.594684 4.801886 32 H 2.100421 2.148954 6.894138 10.987969 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355878 9.004848 3.354755 7.717032 8.605918 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089392 9.363289 4.875244 3.497223 8.221913 40 H 5.459091 7.663290 2.496105 5.651275 6.721361 41 H 3.853990 4.732990 4.983020 10.861476 4.377254 42 H 6.448468 5.622447 8.307769 15.036217 6.265063 43 H 6.099055 5.219792 7.451017 14.729654 6.106273 44 H 3.298065 3.922226 3.824169 10.735812 4.121114 45 H 2.630126 4.224714 2.735023 9.027351 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636757 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859210 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030037 7.175161 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383804 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517021 7.751100 10.185507 8.072785 33 H 5.515800 7.240207 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702741 4.656259 9.625803 5.809325 45 H 2.637762 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724444 27 C 8.782014 9.704687 9.461765 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198923 9.144990 7.872257 32 H 9.053473 9.629344 9.314381 8.361128 7.699398 33 H 9.091651 10.148100 10.313985 9.439615 8.297582 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280338 10.005757 44 H 6.799289 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071275 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026570 5.588414 6.201317 6.276302 33 H 3.343523 4.180275 4.582379 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165607 8.256192 9.561251 10.672358 10.610106 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765028 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232355 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369093 8.079005 5.293841 5.189719 37 H 9.150057 9.530362 9.187097 5.767121 6.830590 38 H 11.056208 10.482858 10.976189 7.137426 8.952040 39 H 9.440859 8.336248 9.793536 5.012676 8.070630 40 H 7.102164 7.108089 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874889 5.084866 6.928549 6.007205 43 H 2.136695 6.994518 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288908 13.997008 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561289 6.821774 8.794859 8.040373 5.806808 45 H 4.831771 5.590708 7.306857 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053214 47 H 5.452660 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703879 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387197429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3123 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2558 2482. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000642 0.000000140 0.000001694 2 9 -0.000001211 0.000000363 0.000001396 3 9 -0.000002912 0.000000281 -0.000001092 4 8 -0.000000584 0.000000038 -0.000000472 5 7 -0.000000172 -0.000000324 0.000000121 6 7 -0.000000192 -0.000000141 -0.000001183 7 7 0.000000311 -0.000000237 -0.000000574 8 7 0.000000365 0.000000015 0.000000279 9 7 0.000003186 -0.000000762 -0.000002185 10 6 0.000000045 0.000000161 -0.000001114 11 6 -0.000000281 -0.000000103 0.000000133 12 6 0.000000236 0.000000105 0.000000288 13 6 -0.000000681 0.000000201 0.000000112 14 6 -0.000000505 0.000000275 0.000000892 15 6 -0.000001268 0.000000379 0.000000799 16 6 0.000000305 0.000000117 0.000000984 17 6 0.000001326 0.000000060 0.000001319 18 6 0.000001136 -0.000000116 0.000000447 19 6 0.000002790 -0.000001191 -0.000001728 20 6 0.000001562 -0.000000294 -0.000000067 21 6 0.000002316 -0.000000403 0.000000113 22 6 0.000002715 -0.000000508 -0.000000492 23 6 0.000002437 -0.000000477 -0.000001155 24 6 0.000001661 -0.000000508 -0.000001294 25 6 0.000001241 -0.000000356 -0.000000787 26 6 -0.000001303 0.000000236 0.000000218 27 6 -0.000001864 0.000000187 -0.000000458 28 6 -0.000002602 0.000000398 -0.000000432 29 6 -0.000002656 0.000000447 0.000000125 30 6 -0.000002222 0.000000516 0.000000840 31 6 -0.000001460 0.000000447 0.000000726 32 1 0.000000014 -0.000000337 -0.000001717 33 1 -0.000000522 0.000000316 0.000000451 34 1 -0.000000147 -0.000000084 -0.000000460 35 1 -0.000000692 0.000000408 0.000001383 36 1 0.000001833 0.000000035 0.000001552 37 1 0.000002554 -0.000000309 0.000000670 38 1 0.000003287 -0.000000611 -0.000000310 39 1 0.000001444 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000283 -0.000000903 41 1 -0.000001686 0.000000116 -0.000000867 42 1 -0.000003217 0.000000571 0.000000135 43 1 -0.000002358 0.000000649 0.000001249 44 1 0.000000052 0.000000165 0.000000880 45 1 0.000000546 -0.000000066 0.000000212 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001219 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000085 Search for a local minimum. Step number 79 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 79 DE= 1.32D-11 DEPred=-2.39D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00226 0.00324 0.00379 0.00623 Eigenvalues --- 0.00838 0.00999 0.01163 0.01288 0.01652 Eigenvalues --- 0.01690 0.01821 0.01943 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02241 0.02247 0.02253 0.02260 0.02406 Eigenvalues --- 0.02423 0.02589 0.03500 0.04292 0.04653 Eigenvalues --- 0.04902 0.05233 0.05401 0.05471 0.05617 Eigenvalues --- 0.05631 0.05913 0.06357 0.06919 0.07120 Eigenvalues --- 0.07521 0.08087 0.08541 0.09746 0.12588 Eigenvalues --- 0.15036 0.15669 0.15919 0.15925 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16105 0.16180 0.16452 0.17129 Eigenvalues --- 0.19373 0.19636 0.20104 0.21832 0.22057 Eigenvalues --- 0.22505 0.22927 0.23389 0.23771 0.23868 Eigenvalues --- 0.24258 0.24636 0.24867 0.24990 0.25048 Eigenvalues --- 0.25055 0.25284 0.25779 0.26018 0.28290 Eigenvalues --- 0.29459 0.29879 0.30986 0.31824 0.32134 Eigenvalues --- 0.33310 0.33721 0.34450 0.34524 0.34556 Eigenvalues --- 0.34609 0.34783 0.35043 0.35260 0.35398 Eigenvalues --- 0.35434 0.35465 0.35494 0.35537 0.35668 Eigenvalues --- 0.35943 0.36065 0.36139 0.36829 0.38637 Eigenvalues --- 0.40458 0.41509 0.41783 0.42346 0.43093 Eigenvalues --- 0.43692 0.44695 0.45303 0.45723 0.46049 Eigenvalues --- 0.46294 0.46676 0.47037 0.47179 0.47811 Eigenvalues --- 0.48011 0.48882 0.49736 0.51460 0.52416 Eigenvalues --- 0.52761 0.53400 0.55240 0.55437 0.60161 Eigenvalues --- 0.63465 0.68352 1.22680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.17458016D-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= 1.62204994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.474086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797691 10.945866 2.997535 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979222 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879988 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884354 33 1 0 0.076059 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010520 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633623 3.101018 1.358744 7 N 7.520349 4.625526 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243114 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293175 5.969337 4.879203 3.124103 33 H 6.254638 2.773640 5.711943 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720742 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887960 12.125591 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962343 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735588 18 C 5.752726 7.664181 1.378963 6.862529 7.069626 19 C 8.949618 11.195079 6.480854 1.169218 10.077541 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297543 9.366234 3.740245 4.834653 8.572675 22 C 8.050288 10.200490 4.881435 3.514127 9.282535 23 C 7.891206 10.129499 5.089137 2.593051 9.087872 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046781 8.269146 2.855915 4.836668 7.321602 26 C 3.633966 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702995 6.698449 13.840604 5.409867 31 C 4.423038 4.283387 5.365816 12.594680 4.801969 32 H 2.100422 2.148954 6.894071 10.987789 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021823 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974045 38 H 8.942923 11.050313 5.844034 3.495024 10.149060 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459009 7.663214 2.496104 5.651276 6.721265 41 H 3.854015 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622494 8.307769 15.036207 6.265159 43 H 6.099140 5.219893 7.451018 14.729651 6.106387 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746773 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352242 8.607466 8.279323 8.827952 39 H 9.029976 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997375 9.579110 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516959 7.751018 10.185338 8.072671 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114883 10.198921 9.144987 7.872255 32 H 9.053349 9.629200 9.314225 8.360978 7.699269 33 H 9.091677 10.148114 10.313979 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296368 7.510674 6.251672 45 H 5.389510 6.443342 6.650229 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588503 6.201437 6.276424 33 H 3.343485 4.180197 4.582293 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739027 12.125663 12.921162 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232327 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767116 6.830589 38 H 11.056210 10.482711 10.976211 7.137421 8.952039 39 H 9.440854 8.336091 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894424 4.872133 3.168251 4.475992 42 H 3.388129 6.875020 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662161 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306859 6.367445 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382856961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2627 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2390 621. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000693 0.000000281 0.000001723 2 9 -0.000001046 0.000000567 0.000001371 3 9 -0.000003002 0.000000313 -0.000001020 4 8 -0.000000565 0.000000028 -0.000000538 5 7 0.000000275 0.000000045 -0.000000366 6 7 0.000000339 -0.000000220 -0.000000549 7 7 -0.000000867 0.000000010 -0.000000605 8 7 0.000000490 -0.000000041 0.000000396 9 7 0.000003159 -0.000001062 -0.000002196 10 6 -0.000000013 -0.000000517 -0.000001255 11 6 -0.000000196 0.000000379 -0.000000130 12 6 -0.000000067 0.000000042 0.000000324 13 6 -0.000000596 -0.000000023 0.000000246 14 6 -0.000000631 0.000000287 0.000000869 15 6 -0.000001231 0.000000331 0.000000722 16 6 0.000000008 0.000000166 0.000000852 17 6 0.000001376 0.000000001 0.000001241 18 6 0.000001144 -0.000000126 0.000000578 19 6 0.000002828 -0.000000596 -0.000001700 20 6 0.000001584 -0.000000251 -0.000000059 21 6 0.000002301 -0.000000376 0.000000065 22 6 0.000002694 -0.000000542 -0.000000424 23 6 0.000002419 -0.000000725 -0.000001203 24 6 0.000001668 -0.000000551 -0.000001338 25 6 0.000001283 -0.000000340 -0.000000755 26 6 -0.000001356 0.000000297 0.000000183 27 6 -0.000001776 0.000000239 -0.000000467 28 6 -0.000002387 0.000000275 -0.000000441 29 6 -0.000002746 0.000000510 0.000000163 30 6 -0.000002221 0.000000546 0.000000723 31 6 -0.000001609 0.000000404 0.000000821 32 1 0.000000132 -0.000000340 -0.000001721 33 1 -0.000000346 0.000000015 0.000000585 34 1 -0.000000158 -0.000000044 -0.000000420 35 1 -0.000000658 0.000000353 0.000001382 36 1 0.000001805 -0.000000009 0.000001560 37 1 0.000002561 -0.000000325 0.000000649 38 1 0.000003278 -0.000000619 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000310 -0.000000887 41 1 -0.000001695 0.000000118 -0.000000914 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000125 0.000000133 0.000000943 45 1 0.000000604 -0.000000051 0.000000250 46 1 -0.000001176 0.000000243 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000083 Search for a local minimum. Step number 80 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 80 DE= -4.09D-12 DEPred=-2.47D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00221 0.00326 0.00374 0.00618 Eigenvalues --- 0.00836 0.00991 0.01165 0.01289 0.01653 Eigenvalues --- 0.01692 0.01821 0.01942 0.02047 0.02050 Eigenvalues --- 0.02100 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02213 0.02217 0.02233 Eigenvalues --- 0.02241 0.02247 0.02252 0.02260 0.02406 Eigenvalues --- 0.02433 0.02600 0.03479 0.04260 0.04648 Eigenvalues --- 0.04909 0.05237 0.05431 0.05463 0.05617 Eigenvalues --- 0.05631 0.05907 0.06251 0.06945 0.07122 Eigenvalues --- 0.07522 0.08061 0.08554 0.09749 0.12576 Eigenvalues --- 0.15046 0.15678 0.15910 0.15924 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16016 Eigenvalues --- 0.16023 0.16106 0.16177 0.16461 0.17131 Eigenvalues --- 0.19386 0.19649 0.19986 0.21801 0.22067 Eigenvalues --- 0.22507 0.22927 0.23399 0.23770 0.23933 Eigenvalues --- 0.24259 0.24639 0.24866 0.24987 0.25047 Eigenvalues --- 0.25053 0.25293 0.25784 0.25978 0.28291 Eigenvalues --- 0.29444 0.29861 0.31013 0.31842 0.32098 Eigenvalues --- 0.33285 0.33712 0.34450 0.34526 0.34556 Eigenvalues --- 0.34608 0.34788 0.35043 0.35261 0.35398 Eigenvalues --- 0.35433 0.35465 0.35494 0.35538 0.35659 Eigenvalues --- 0.35944 0.36084 0.36136 0.36835 0.38686 Eigenvalues --- 0.40482 0.41508 0.41778 0.42345 0.43101 Eigenvalues --- 0.43734 0.44725 0.45310 0.45723 0.45991 Eigenvalues --- 0.46312 0.46676 0.47042 0.47182 0.47805 Eigenvalues --- 0.48012 0.48875 0.49764 0.51439 0.52429 Eigenvalues --- 0.52807 0.53514 0.55202 0.55436 0.60076 Eigenvalues --- 0.63563 0.68295 1.22676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.61762866D-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= 1.73567896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.439596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961778 12.095198 10 6 0 2.998387 12.101624 4.772813 11 6 0 1.013041 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884212 33 1 0 0.075972 12.806624 3.845997 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480835 12.013246 39 1 0 3.152170 4.908296 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525791 10.954941 -0.868321 43 1 0 -1.413893 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.775000 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523907 10 C 7.374619 5.243025 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831758 4.135875 5.498208 19 C 8.184977 11.528815 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539232 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293081 5.969256 4.879229 3.124103 33 H 6.254561 2.773570 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707248 40 H 4.943004 7.309106 8.047175 3.613130 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370847 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511524 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888067 12.125695 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962478 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949722 11.195172 6.480854 1.169218 10.077669 20 C 6.247286 8.349402 2.458050 5.398906 7.556283 21 C 7.297632 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282642 23 C 7.891306 10.129583 5.089138 2.593051 9.087990 24 C 6.930011 9.197685 4.239410 3.515103 8.134505 25 C 6.046870 8.269220 2.855915 4.836668 7.321703 26 C 3.633917 4.128079 4.444445 11.403098 4.241417 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908626 4.784603 6.570936 12.964357 4.998283 29 C 5.539868 4.950348 7.233167 14.021232 5.507342 30 C 5.318472 4.702918 6.698449 13.840610 5.409766 31 C 4.422969 4.283320 5.365816 12.594684 4.801885 32 H 2.100421 2.148954 6.894138 10.987969 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605919 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089392 9.363290 4.875244 3.497223 8.221913 40 H 5.459091 7.663291 2.496105 5.651275 6.721362 41 H 3.853990 4.732991 4.983020 10.861476 4.377254 42 H 6.448467 5.622447 8.307769 15.036217 6.265062 43 H 6.099055 5.219792 7.451017 14.729654 6.106273 44 H 3.298065 3.922226 3.824168 10.735812 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891692 6.772214 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859210 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281995 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493357 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030037 7.175161 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759692 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565248 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061944 8.517022 7.751101 10.185507 8.072786 33 H 5.515799 7.240207 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702740 4.656259 9.625803 5.809325 45 H 2.637762 3.936125 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724444 27 C 8.782014 9.704687 9.461765 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114882 10.198922 9.144990 7.872257 32 H 9.053474 9.629345 9.314381 8.361129 7.699399 33 H 9.091651 10.148099 10.313985 9.439616 8.297582 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280338 10.005757 44 H 6.799288 7.974197 8.296338 7.510649 6.251644 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201317 6.276302 33 H 3.343523 4.180276 4.582379 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165607 8.256192 9.561251 10.672358 10.610106 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884765 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232355 0.000000 35 H 2.809099 7.021318 4.432148 3.504575 0.000000 36 H 7.770863 9.369093 8.079004 5.293841 5.189719 37 H 9.150056 9.530362 9.187097 5.767121 6.830590 38 H 11.056208 10.482859 10.976189 7.137426 8.952040 39 H 9.440859 8.336249 9.793536 5.012676 8.070630 40 H 7.102164 7.108089 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872221 3.168252 4.475984 42 H 3.388129 6.874888 5.084866 6.928549 6.007205 43 H 2.136695 6.994517 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237820 7.437211 5.490295 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561289 6.821773 8.794858 8.040373 5.806808 45 H 4.831771 5.590708 7.306857 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452660 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703880 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387243995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2019 90. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000642 0.000000139 0.000001693 2 9 -0.000001213 0.000000362 0.000001395 3 9 -0.000002911 0.000000281 -0.000001092 4 8 -0.000000585 0.000000038 -0.000000472 5 7 -0.000000170 -0.000000325 0.000000122 6 7 -0.000000195 -0.000000142 -0.000001183 7 7 0.000000314 -0.000000239 -0.000000574 8 7 0.000000364 0.000000015 0.000000279 9 7 0.000003186 -0.000000760 -0.000002185 10 6 0.000000045 0.000000163 -0.000001114 11 6 -0.000000283 -0.000000102 0.000000134 12 6 0.000000237 0.000000106 0.000000288 13 6 -0.000000682 0.000000201 0.000000111 14 6 -0.000000504 0.000000275 0.000000893 15 6 -0.000001269 0.000000379 0.000000799 16 6 0.000000307 0.000000117 0.000000985 17 6 0.000001326 0.000000061 0.000001320 18 6 0.000001136 -0.000000117 0.000000446 19 6 0.000002791 -0.000001195 -0.000001728 20 6 0.000001562 -0.000000294 -0.000000067 21 6 0.000002316 -0.000000403 0.000000113 22 6 0.000002714 -0.000000508 -0.000000493 23 6 0.000002437 -0.000000476 -0.000001155 24 6 0.000001662 -0.000000508 -0.000001294 25 6 0.000001241 -0.000000356 -0.000000787 26 6 -0.000001302 0.000000236 0.000000218 27 6 -0.000001864 0.000000186 -0.000000459 28 6 -0.000002603 0.000000399 -0.000000432 29 6 -0.000002656 0.000000447 0.000000124 30 6 -0.000002222 0.000000516 0.000000840 31 6 -0.000001459 0.000000447 0.000000725 32 1 0.000000014 -0.000000337 -0.000001717 33 1 -0.000000522 0.000000316 0.000000450 34 1 -0.000000147 -0.000000085 -0.000000460 35 1 -0.000000692 0.000000408 0.000001383 36 1 0.000001833 0.000000035 0.000001552 37 1 0.000002554 -0.000000309 0.000000670 38 1 0.000003287 -0.000000611 -0.000000310 39 1 0.000001444 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000283 -0.000000903 41 1 -0.000001686 0.000000117 -0.000000867 42 1 -0.000003217 0.000000571 0.000000135 43 1 -0.000002358 0.000000649 0.000001249 44 1 0.000000052 0.000000165 0.000000880 45 1 0.000000546 -0.000000066 0.000000212 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001219 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000086 Search for a local minimum. Step number 81 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 81 DE= 6.82D-12 DEPred=-2.44D-11 R=-2.80D-01 Trust test=-2.80D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00162 0.00226 0.00324 0.00379 0.00623 Eigenvalues --- 0.00838 0.01000 0.01165 0.01288 0.01652 Eigenvalues --- 0.01690 0.01821 0.01944 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02241 0.02247 0.02253 0.02260 0.02406 Eigenvalues --- 0.02423 0.02590 0.03502 0.04292 0.04655 Eigenvalues --- 0.04904 0.05234 0.05402 0.05471 0.05617 Eigenvalues --- 0.05631 0.05913 0.06358 0.06922 0.07118 Eigenvalues --- 0.07523 0.08086 0.08543 0.09748 0.12588 Eigenvalues --- 0.15034 0.15669 0.15918 0.15927 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16106 0.16180 0.16455 0.17128 Eigenvalues --- 0.19375 0.19648 0.20103 0.21834 0.22058 Eigenvalues --- 0.22505 0.22928 0.23388 0.23772 0.23873 Eigenvalues --- 0.24259 0.24634 0.24868 0.24991 0.25049 Eigenvalues --- 0.25056 0.25298 0.25782 0.26019 0.28304 Eigenvalues --- 0.29459 0.29882 0.30989 0.31818 0.32144 Eigenvalues --- 0.33314 0.33722 0.34450 0.34526 0.34556 Eigenvalues --- 0.34608 0.34786 0.35043 0.35260 0.35398 Eigenvalues --- 0.35434 0.35465 0.35494 0.35537 0.35671 Eigenvalues --- 0.35943 0.36072 0.36141 0.36834 0.38640 Eigenvalues --- 0.40464 0.41511 0.41785 0.42347 0.43088 Eigenvalues --- 0.43694 0.44696 0.45303 0.45720 0.46044 Eigenvalues --- 0.46301 0.46676 0.47040 0.47180 0.47812 Eigenvalues --- 0.48011 0.48880 0.49736 0.51474 0.52416 Eigenvalues --- 0.52782 0.53436 0.55256 0.55434 0.60176 Eigenvalues --- 0.63467 0.68396 1.22682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.30822740D-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= 1.62130599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003679 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.511260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797692 10.945866 2.997535 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979222 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879989 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884355 33 1 0 0.076059 12.806607 3.845934 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633624 3.101018 1.358744 7 N 7.520349 4.625527 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243115 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461206 4.115546 1.349483 12 C 3.972576 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767915 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293176 5.969337 4.879203 3.124103 33 H 6.254638 2.773640 5.711942 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059205 44 H 3.720742 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696835 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862619 6.724718 0.000000 9 N 9.887960 12.125591 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962342 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735587 18 C 5.752726 7.664181 1.378963 6.862529 7.069625 19 C 8.949618 11.195078 6.480854 1.169218 10.077541 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297543 9.366234 3.740245 4.834653 8.572674 22 C 8.050288 10.200490 4.881435 3.514127 9.282535 23 C 7.891206 10.129499 5.089137 2.593051 9.087872 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046781 8.269146 2.855915 4.836668 7.321601 26 C 3.633967 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908691 4.784604 6.570934 12.964345 4.998344 29 C 5.539947 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702995 6.698449 13.840604 5.409867 31 C 4.423038 4.283387 5.365816 12.594680 4.801969 32 H 2.100422 2.148954 6.894071 10.987788 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457763 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021824 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974044 38 H 8.942923 11.050313 5.844034 3.495024 10.149059 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459009 7.663214 2.496104 5.651276 6.721265 41 H 3.854016 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622494 8.307769 15.036207 6.265160 43 H 6.099141 5.219893 7.451018 14.729651 6.106388 44 H 3.298062 3.922235 3.824200 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891715 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746773 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689565 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727948 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352242 8.607466 8.279323 8.827952 39 H 9.029976 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449760 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173269 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997375 9.579110 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061911 8.516958 7.751018 10.185338 8.072671 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339112 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114883 10.198921 9.144987 7.872255 32 H 9.053349 9.629200 9.314224 8.360978 7.699269 33 H 9.091677 10.148114 10.313979 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296369 7.510675 6.251672 45 H 5.389510 6.443342 6.650229 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588504 6.201437 6.276424 33 H 3.343485 4.180197 4.582292 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206376 10.530413 38 H 10.111552 10.739027 12.125663 12.921162 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953330 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232326 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767115 6.830589 38 H 11.056210 10.482711 10.976211 7.137421 8.952038 39 H 9.440854 8.336091 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894425 4.872133 3.168251 4.475992 42 H 3.388129 6.875021 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306858 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382830220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2270 2072. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000693 0.000000282 0.000001723 2 9 -0.000001046 0.000000568 0.000001371 3 9 -0.000003002 0.000000313 -0.000001019 4 8 -0.000000564 0.000000029 -0.000000538 5 7 0.000000274 0.000000043 -0.000000365 6 7 0.000000339 -0.000000220 -0.000000549 7 7 -0.000000868 0.000000010 -0.000000605 8 7 0.000000490 -0.000000041 0.000000396 9 7 0.000003159 -0.000001063 -0.000002196 10 6 -0.000000013 -0.000000517 -0.000001256 11 6 -0.000000194 0.000000380 -0.000000130 12 6 -0.000000067 0.000000042 0.000000324 13 6 -0.000000596 -0.000000024 0.000000247 14 6 -0.000000632 0.000000288 0.000000870 15 6 -0.000001231 0.000000331 0.000000722 16 6 0.000000007 0.000000165 0.000000851 17 6 0.000001376 0.000000001 0.000001241 18 6 0.000001144 -0.000000127 0.000000578 19 6 0.000002828 -0.000000596 -0.000001699 20 6 0.000001584 -0.000000251 -0.000000060 21 6 0.000002301 -0.000000376 0.000000064 22 6 0.000002694 -0.000000542 -0.000000424 23 6 0.000002419 -0.000000725 -0.000001203 24 6 0.000001668 -0.000000551 -0.000001338 25 6 0.000001283 -0.000000339 -0.000000755 26 6 -0.000001355 0.000000297 0.000000184 27 6 -0.000001775 0.000000240 -0.000000467 28 6 -0.000002386 0.000000275 -0.000000441 29 6 -0.000002746 0.000000510 0.000000163 30 6 -0.000002221 0.000000546 0.000000722 31 6 -0.000001609 0.000000404 0.000000822 32 1 0.000000132 -0.000000339 -0.000001721 33 1 -0.000000346 0.000000014 0.000000585 34 1 -0.000000158 -0.000000044 -0.000000420 35 1 -0.000000658 0.000000352 0.000001382 36 1 0.000001805 -0.000000009 0.000001560 37 1 0.000002561 -0.000000326 0.000000649 38 1 0.000003278 -0.000000619 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000310 -0.000000886 41 1 -0.000001695 0.000000118 -0.000000914 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000125 0.000000133 0.000000943 45 1 0.000000604 -0.000000051 0.000000250 46 1 -0.000001176 0.000000243 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000083 Search for a local minimum. Step number 82 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 82 DE= 2.46D-11 DEPred=-2.51D-11 R=-9.78D-01 Trust test=-9.78D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00174 0.00221 0.00326 0.00374 0.00618 Eigenvalues --- 0.00837 0.00991 0.01166 0.01289 0.01654 Eigenvalues --- 0.01693 0.01821 0.01942 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02208 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02406 Eigenvalues --- 0.02434 0.02602 0.03480 0.04260 0.04649 Eigenvalues --- 0.04910 0.05237 0.05432 0.05463 0.05617 Eigenvalues --- 0.05631 0.05907 0.06252 0.06947 0.07121 Eigenvalues --- 0.07524 0.08060 0.08556 0.09751 0.12576 Eigenvalues --- 0.15045 0.15678 0.15910 0.15924 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16106 0.16177 0.16464 0.17130 Eigenvalues --- 0.19387 0.19660 0.19988 0.21803 0.22068 Eigenvalues --- 0.22507 0.22928 0.23398 0.23773 0.23935 Eigenvalues --- 0.24261 0.24637 0.24867 0.24987 0.25049 Eigenvalues --- 0.25054 0.25307 0.25786 0.25979 0.28305 Eigenvalues --- 0.29444 0.29865 0.31016 0.31835 0.32108 Eigenvalues --- 0.33290 0.33713 0.34451 0.34527 0.34556 Eigenvalues --- 0.34608 0.34790 0.35043 0.35260 0.35398 Eigenvalues --- 0.35433 0.35465 0.35494 0.35538 0.35662 Eigenvalues --- 0.35944 0.36091 0.36138 0.36839 0.38690 Eigenvalues --- 0.40489 0.41509 0.41781 0.42346 0.43096 Eigenvalues --- 0.43737 0.44726 0.45310 0.45720 0.45987 Eigenvalues --- 0.46318 0.46676 0.47044 0.47183 0.47806 Eigenvalues --- 0.48013 0.48873 0.49765 0.51453 0.52426 Eigenvalues --- 0.52824 0.53558 0.55217 0.55433 0.60092 Eigenvalues --- 0.63565 0.68338 1.22678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.70037056D-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= 1.73550637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00004 0.00004 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.466268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380313 11.056173 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961778 12.095198 10 6 0 2.998387 12.101624 4.772812 11 6 0 1.013040 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596023 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895390 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884211 33 1 0 0.075972 12.806624 3.845998 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480835 12.013246 39 1 0 3.152170 4.908295 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525791 10.954941 -0.868321 43 1 0 -1.413893 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.774999 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529846 4.783400 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523907 10 C 7.374619 5.243025 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930318 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970520 18 C 2.547479 6.286251 8.831758 4.135875 5.498209 19 C 8.184977 11.528815 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539232 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293080 5.969256 4.879229 3.124103 33 H 6.254561 2.773569 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707248 40 H 4.943004 7.309106 8.047175 3.613130 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856552 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370847 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511524 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888068 12.125695 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962479 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826722 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949722 11.195172 6.480854 1.169218 10.077669 20 C 6.247286 8.349402 2.458050 5.398906 7.556284 21 C 7.297632 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282642 23 C 7.891306 10.129583 5.089138 2.593051 9.087990 24 C 6.930011 9.197686 4.239410 3.515103 8.134505 25 C 6.046871 8.269220 2.855915 4.836668 7.321703 26 C 3.633917 4.128079 4.444445 11.403098 4.241416 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908625 4.784603 6.570936 12.964357 4.998283 29 C 5.539867 4.950348 7.233167 14.021232 5.507342 30 C 5.318472 4.702918 6.698449 13.840610 5.409765 31 C 4.422969 4.283319 5.365816 12.594684 4.801885 32 H 2.100421 2.148954 6.894138 10.987970 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605919 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089392 9.363290 4.875244 3.497223 8.221914 40 H 5.459091 7.663291 2.496105 5.651275 6.721362 41 H 3.853990 4.732991 4.983020 10.861476 4.377254 42 H 6.448467 5.622446 8.307769 15.036217 6.265062 43 H 6.099055 5.219792 7.451017 14.729654 6.106272 44 H 3.298065 3.922226 3.824168 10.735812 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891692 6.772214 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859210 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281995 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493357 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827950 39 H 9.030037 7.175161 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759692 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656459 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565248 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061944 8.517022 7.751101 10.185508 8.072786 33 H 5.515799 7.240207 7.079780 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702740 4.656259 9.625803 5.809325 45 H 2.637762 3.936125 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724444 27 C 8.782014 9.704687 9.461765 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114882 10.198922 9.144990 7.872257 32 H 9.053474 9.629345 9.314382 8.361129 7.699399 33 H 9.091651 10.148099 10.313985 9.439616 8.297582 34 H 5.215729 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280338 10.005757 44 H 6.799288 7.974197 8.296338 7.510649 6.251644 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201317 6.276301 33 H 3.343523 4.180276 4.582380 4.319511 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229296 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165607 8.256192 9.561251 10.672358 10.610106 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884765 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465589 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334730 5.232355 0.000000 35 H 2.809099 7.021317 4.432148 3.504575 0.000000 36 H 7.770863 9.369093 8.079004 5.293841 5.189719 37 H 9.150056 9.530362 9.187097 5.767121 6.830590 38 H 11.056208 10.482859 10.976189 7.137426 8.952040 39 H 9.440859 8.336249 9.793536 5.012676 8.070630 40 H 7.102164 7.108089 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872221 3.168252 4.475984 42 H 3.388129 6.874888 5.084866 6.928549 6.007205 43 H 2.136695 6.994517 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928780 10.237820 7.437211 5.490295 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561289 6.821773 8.794858 8.040373 5.806808 45 H 4.831771 5.590708 7.306857 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452660 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703880 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387276111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000642 0.000000138 0.000001693 2 9 -0.000001214 0.000000362 0.000001395 3 9 -0.000002911 0.000000281 -0.000001093 4 8 -0.000000585 0.000000038 -0.000000471 5 7 -0.000000169 -0.000000325 0.000000122 6 7 -0.000000196 -0.000000142 -0.000001183 7 7 0.000000314 -0.000000241 -0.000000573 8 7 0.000000364 0.000000015 0.000000279 9 7 0.000003186 -0.000000759 -0.000002185 10 6 0.000000045 0.000000164 -0.000001114 11 6 -0.000000285 -0.000000101 0.000000134 12 6 0.000000238 0.000000106 0.000000288 13 6 -0.000000682 0.000000200 0.000000110 14 6 -0.000000503 0.000000274 0.000000893 15 6 -0.000001269 0.000000379 0.000000799 16 6 0.000000308 0.000000118 0.000000986 17 6 0.000001327 0.000000061 0.000001320 18 6 0.000001135 -0.000000117 0.000000446 19 6 0.000002791 -0.000001197 -0.000001728 20 6 0.000001561 -0.000000294 -0.000000067 21 6 0.000002316 -0.000000403 0.000000113 22 6 0.000002714 -0.000000507 -0.000000493 23 6 0.000002437 -0.000000475 -0.000001156 24 6 0.000001662 -0.000000507 -0.000001294 25 6 0.000001241 -0.000000356 -0.000000787 26 6 -0.000001302 0.000000236 0.000000217 27 6 -0.000001864 0.000000186 -0.000000459 28 6 -0.000002603 0.000000399 -0.000000432 29 6 -0.000002656 0.000000447 0.000000124 30 6 -0.000002222 0.000000516 0.000000841 31 6 -0.000001458 0.000000448 0.000000725 32 1 0.000000014 -0.000000337 -0.000001717 33 1 -0.000000522 0.000000317 0.000000450 34 1 -0.000000147 -0.000000085 -0.000000460 35 1 -0.000000692 0.000000408 0.000001383 36 1 0.000001833 0.000000036 0.000001552 37 1 0.000002554 -0.000000309 0.000000670 38 1 0.000003287 -0.000000611 -0.000000310 39 1 0.000001444 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000283 -0.000000903 41 1 -0.000001687 0.000000117 -0.000000867 42 1 -0.000003217 0.000000571 0.000000135 43 1 -0.000002358 0.000000649 0.000001248 44 1 0.000000052 0.000000165 0.000000880 45 1 0.000000546 -0.000000066 0.000000212 46 1 -0.000001183 0.000000237 0.000000219 47 1 -0.000001219 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000086 Search for a local minimum. Step number 83 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 83 DE= -4.18D-11 DEPred=-2.47D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00162 0.00226 0.00324 0.00378 0.00623 Eigenvalues --- 0.00838 0.01000 0.01166 0.01288 0.01653 Eigenvalues --- 0.01691 0.01821 0.01944 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02214 0.02218 0.02233 Eigenvalues --- 0.02241 0.02247 0.02252 0.02260 0.02406 Eigenvalues --- 0.02424 0.02592 0.03503 0.04292 0.04656 Eigenvalues --- 0.04905 0.05234 0.05402 0.05472 0.05617 Eigenvalues --- 0.05631 0.05913 0.06359 0.06924 0.07118 Eigenvalues --- 0.07525 0.08085 0.08545 0.09749 0.12588 Eigenvalues --- 0.15033 0.15669 0.15917 0.15928 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16106 0.16180 0.16457 0.17128 Eigenvalues --- 0.19376 0.19659 0.20102 0.21836 0.22059 Eigenvalues --- 0.22506 0.22929 0.23387 0.23774 0.23877 Eigenvalues --- 0.24261 0.24632 0.24869 0.24991 0.25051 Eigenvalues --- 0.25056 0.25310 0.25784 0.26021 0.28319 Eigenvalues --- 0.29460 0.29886 0.30991 0.31812 0.32154 Eigenvalues --- 0.33317 0.33723 0.34451 0.34527 0.34556 Eigenvalues --- 0.34608 0.34788 0.35044 0.35260 0.35398 Eigenvalues --- 0.35434 0.35466 0.35494 0.35538 0.35674 Eigenvalues --- 0.35944 0.36079 0.36143 0.36839 0.38643 Eigenvalues --- 0.40471 0.41512 0.41787 0.42348 0.43084 Eigenvalues --- 0.43697 0.44698 0.45303 0.45716 0.46040 Eigenvalues --- 0.46307 0.46676 0.47042 0.47180 0.47813 Eigenvalues --- 0.48012 0.48878 0.49736 0.51486 0.52415 Eigenvalues --- 0.52801 0.53475 0.55273 0.55432 0.60194 Eigenvalues --- 0.63469 0.68437 1.22684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.37580488D-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= 1.62091725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003692 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66263 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00004 -0.00004 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.531549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797692 10.945866 2.997535 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979222 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998417 12.101573 4.772906 11 6 0 1.013102 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236111 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879989 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884355 33 1 0 0.076059 12.806607 3.845934 34 1 0 1.023084 7.875896 5.318509 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176792 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633624 3.101018 1.358744 7 N 7.520349 4.625527 5.529822 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243115 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461206 4.115546 1.349483 12 C 3.972576 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767915 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022857 5.970514 18 C 2.547479 6.286256 8.831755 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365140 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373725 32 H 8.292059 6.293176 5.969337 4.879203 3.124103 33 H 6.254638 2.773640 5.711942 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891044 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059205 44 H 3.720742 2.354476 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696835 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647240 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862619 6.724718 0.000000 9 N 9.887960 12.125591 7.632667 0.000000 10 C 1.326734 1.359329 6.169882 10.962342 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973387 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735587 18 C 5.752726 7.664181 1.378963 6.862529 7.069625 19 C 8.949618 11.195078 6.480854 1.169218 10.077541 20 C 6.247202 8.349351 2.458050 5.398906 7.556197 21 C 7.297543 9.366233 3.740245 4.834653 8.572674 22 C 8.050288 10.200490 4.881435 3.514127 9.282534 23 C 7.891206 10.129499 5.089137 2.593051 9.087871 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046781 8.269146 2.855915 4.836668 7.321601 26 C 3.633967 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908691 4.784604 6.570934 12.964345 4.998344 29 C 5.539947 4.950392 7.233166 14.021223 5.507433 30 C 5.318554 4.702995 6.698449 13.840604 5.409867 31 C 4.423038 4.283387 5.365816 12.594680 4.801969 32 H 2.100422 2.148954 6.894071 10.987788 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457763 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021824 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974044 38 H 8.942923 11.050313 5.844034 3.495024 10.149059 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459009 7.663214 2.496104 5.651276 6.721265 41 H 3.854016 4.732941 4.983017 10.861462 4.377254 42 H 6.448551 5.622494 8.307769 15.036207 6.265160 43 H 6.099141 5.219894 7.451018 14.729651 6.106388 44 H 3.298062 3.922235 3.824200 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891715 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387331 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746773 6.739028 6.594034 6.587619 6.859214 25 C 7.684854 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689565 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727948 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352242 8.607466 8.279323 8.827952 39 H 9.029976 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449760 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173269 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997375 9.579110 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061911 8.516958 7.751017 10.185337 8.072671 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656299 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339112 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114883 10.198921 9.144987 7.872255 32 H 9.053349 9.629200 9.314224 8.360978 7.699269 33 H 9.091677 10.148114 10.313979 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296369 7.510675 6.251672 45 H 5.389509 6.443342 6.650229 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588504 6.201437 6.276425 33 H 3.343484 4.180197 4.582292 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256273 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206376 10.530413 38 H 10.111552 10.739027 12.125663 12.921162 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330203 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953330 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232326 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530248 9.187140 5.767115 6.830589 38 H 11.056210 10.482710 10.976211 7.137421 8.952038 39 H 9.440854 8.336091 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894425 4.872132 3.168251 4.475992 42 H 3.388129 6.875021 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768603 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306858 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382810177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2255 2124. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000693 0.000000282 0.000001723 2 9 -0.000001046 0.000000569 0.000001372 3 9 -0.000003003 0.000000313 -0.000001019 4 8 -0.000000564 0.000000029 -0.000000539 5 7 0.000000273 0.000000041 -0.000000365 6 7 0.000000337 -0.000000219 -0.000000550 7 7 -0.000000868 0.000000011 -0.000000605 8 7 0.000000490 -0.000000041 0.000000397 9 7 0.000003159 -0.000001063 -0.000002196 10 6 -0.000000013 -0.000000517 -0.000001257 11 6 -0.000000191 0.000000380 -0.000000129 12 6 -0.000000067 0.000000042 0.000000323 13 6 -0.000000596 -0.000000024 0.000000247 14 6 -0.000000632 0.000000289 0.000000870 15 6 -0.000001231 0.000000331 0.000000722 16 6 0.000000006 0.000000164 0.000000851 17 6 0.000001376 0.000000001 0.000001241 18 6 0.000001145 -0.000000127 0.000000579 19 6 0.000002828 -0.000000596 -0.000001698 20 6 0.000001585 -0.000000252 -0.000000060 21 6 0.000002301 -0.000000376 0.000000064 22 6 0.000002694 -0.000000542 -0.000000424 23 6 0.000002419 -0.000000725 -0.000001204 24 6 0.000001667 -0.000000551 -0.000001338 25 6 0.000001282 -0.000000339 -0.000000755 26 6 -0.000001355 0.000000297 0.000000184 27 6 -0.000001775 0.000000240 -0.000000467 28 6 -0.000002386 0.000000275 -0.000000441 29 6 -0.000002746 0.000000510 0.000000163 30 6 -0.000002221 0.000000546 0.000000722 31 6 -0.000001609 0.000000404 0.000000822 32 1 0.000000132 -0.000000339 -0.000001721 33 1 -0.000000346 0.000000014 0.000000585 34 1 -0.000000158 -0.000000044 -0.000000420 35 1 -0.000000658 0.000000352 0.000001382 36 1 0.000001805 -0.000000009 0.000001560 37 1 0.000002562 -0.000000326 0.000000649 38 1 0.000003278 -0.000000619 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001886 40 1 0.000000708 -0.000000310 -0.000000886 41 1 -0.000001695 0.000000118 -0.000000914 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000125 0.000000133 0.000000943 45 1 0.000000604 -0.000000051 0.000000250 46 1 -0.000001176 0.000000243 0.000000216 47 1 -0.000001201 0.000000438 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000083 Search for a local minimum. Step number 84 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 84 DE= 1.86D-11 DEPred=-2.53D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00174 0.00221 0.00326 0.00374 0.00618 Eigenvalues --- 0.00837 0.00992 0.01168 0.01289 0.01654 Eigenvalues --- 0.01693 0.01821 0.01943 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02406 Eigenvalues --- 0.02435 0.02603 0.03482 0.04260 0.04650 Eigenvalues --- 0.04912 0.05238 0.05432 0.05464 0.05617 Eigenvalues --- 0.05631 0.05907 0.06252 0.06949 0.07120 Eigenvalues --- 0.07526 0.08059 0.08558 0.09752 0.12576 Eigenvalues --- 0.15044 0.15678 0.15910 0.15925 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16106 0.16177 0.16466 0.17129 Eigenvalues --- 0.19387 0.19670 0.19990 0.21805 0.22069 Eigenvalues --- 0.22507 0.22929 0.23397 0.23775 0.23938 Eigenvalues --- 0.24262 0.24636 0.24868 0.24988 0.25050 Eigenvalues --- 0.25054 0.25319 0.25789 0.25981 0.28319 Eigenvalues --- 0.29445 0.29869 0.31019 0.31829 0.32118 Eigenvalues --- 0.33294 0.33714 0.34451 0.34529 0.34557 Eigenvalues --- 0.34608 0.34793 0.35043 0.35260 0.35398 Eigenvalues --- 0.35433 0.35466 0.35494 0.35538 0.35665 Eigenvalues --- 0.35945 0.36097 0.36141 0.36844 0.38693 Eigenvalues --- 0.40496 0.41511 0.41783 0.42347 0.43091 Eigenvalues --- 0.43739 0.44727 0.45310 0.45717 0.45983 Eigenvalues --- 0.46324 0.46676 0.47047 0.47183 0.47807 Eigenvalues --- 0.48014 0.48871 0.49766 0.51465 0.52424 Eigenvalues --- 0.52839 0.53604 0.55233 0.55429 0.60110 Eigenvalues --- 0.63567 0.68378 1.22680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.73727638D-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= 1.73543850D-03 Quartic linear search produced a step of -0.72561. Iteration 1 RMS(Cart)= 0.00002866 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 3.29310 -0.00000 -0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 -0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 -0.00000 0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 0.00000 2.66465 R6 1.84064 0.00000 -0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 -0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 -0.00000 0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 -0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 -0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 -0.00000 0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 -0.00000 0.00000 0.00000 2.83511 R25 2.06835 -0.00000 -0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 -0.00000 0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 -0.00000 0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 -0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 -0.00000 0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 -0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 -0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 -0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 -0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 -0.00000 0.00000 2.62034 R48 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61744 0.00000 -0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 A1 1.55982 0.00000 -0.00000 0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 -0.00000 0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 -0.00000 0.00000 2.12269 A5 2.23893 -0.00000 -0.00000 0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 -0.00000 0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 -0.00000 0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 -0.00000 0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 -0.00000 0.00000 2.02316 A10 2.11349 -0.00000 -0.00000 0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 -0.00000 0.00000 -0.00000 2.14650 A12 1.93246 0.00000 -0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 -0.00000 0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 -0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 -0.00000 0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 -0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 0.00000 1.93295 A19 1.90469 0.00000 -0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 -0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 -0.00000 -0.00000 -0.00000 1.92630 A23 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A24 1.90202 0.00000 -0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 -0.00000 0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 -0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 -0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 -0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 -0.00000 0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 0.00000 0.00000 -0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 -0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 -0.00000 -0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 -0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 -0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 -0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 -0.00000 0.00000 2.09048 A57 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A58 2.09806 0.00000 -0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 -0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 -0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 -0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 0.00000 2.04189 A69 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 0.00000 2.08971 A71 2.10121 -0.00000 -0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 -0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 0.00000 2.06201 A76 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 -0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 -0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 -0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00001 -0.00000 0.00000 3.14194 D1 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 -0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96463 D8 0.01026 -0.00000 -0.00000 0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 -0.00000 0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 -0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 -0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00002 0.00001 0.00002 -1.34643 D15 2.80024 0.00000 0.00002 0.00000 0.00002 2.80027 D16 0.76183 0.00000 0.00002 0.00000 0.00003 0.76185 D17 1.66263 -0.00000 0.00002 0.00001 0.00002 1.66266 D18 -0.47385 0.00000 0.00002 0.00000 0.00002 -0.47383 D19 -2.51227 0.00000 0.00002 0.00000 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 -0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 -0.00000 0.00000 -0.00492 D27 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 -0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D30 1.22390 0.00000 0.00003 0.00000 0.00003 1.22393 D31 -2.94725 0.00000 0.00003 0.00000 0.00003 -2.94722 D32 -0.82822 0.00000 0.00003 0.00000 0.00003 -0.82819 D33 -2.95488 -0.00000 0.00003 0.00000 0.00003 -2.95485 D34 -0.84284 0.00000 0.00003 0.00000 0.00003 -0.84281 D35 1.27619 0.00000 0.00002 0.00000 0.00003 1.27621 D36 -0.87421 0.00000 0.00002 0.00000 0.00003 -0.87418 D37 1.23783 0.00000 0.00002 0.00000 0.00003 1.23786 D38 -2.92633 0.00000 0.00002 0.00000 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00001 0.00000 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00001 0.00000 0.00001 2.10353 D51 -1.01310 0.00000 0.00001 0.00000 0.00001 -1.01309 D52 -2.07522 0.00000 0.00001 0.00000 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 -0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 -0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 -0.00000 0.00000 0.00000 1.00008 D63 2.27986 -0.00000 -0.00001 -0.00000 -0.00001 2.27985 D64 -0.86683 -0.00000 -0.00001 -0.00000 -0.00001 -0.86684 D65 -1.85403 -0.00000 -0.00001 -0.00000 -0.00001 -1.85404 D66 1.28247 -0.00000 -0.00001 -0.00000 -0.00001 1.28247 D67 0.22773 -0.00000 -0.00001 -0.00000 -0.00001 0.22772 D68 -2.91896 -0.00000 -0.00000 -0.00000 -0.00001 -2.91896 D69 -0.00844 -0.00000 -0.00000 0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 -0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 -0.00000 0.00000 0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00001 0.00001 3.00583 D74 -0.13608 0.00000 0.00000 0.00001 0.00001 -0.13606 D75 -0.14397 0.00000 0.00000 0.00001 0.00001 -0.14396 D76 2.99732 0.00000 0.00000 0.00001 0.00001 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 -0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 -0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 -0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 -0.00000 0.00000 0.00421 D101 -3.12394 0.00000 -0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 -0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 -0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 -0.00000 0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 -0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 -0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 -0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 -0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 -0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.034950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119661 6.736502 2 9 0 -1.797666 10.945880 2.997550 3 9 0 2.390511 9.338948 -0.058563 4 8 0 1.183790 8.321246 4.467300 5 7 0 1.089590 11.288350 4.951491 6 7 0 2.380308 11.056162 5.306906 7 7 0 2.207919 12.979262 4.100041 8 7 0 -0.464177 7.306553 6.529532 9 7 0 3.547502 3.961790 12.095194 10 6 0 2.998394 12.101609 4.772835 11 6 0 1.013055 12.426453 4.230403 12 6 0 0.044743 10.325489 5.218954 13 6 0 0.056103 9.132833 4.226556 14 6 0 -1.258604 8.306153 4.409905 15 6 0 -1.273468 7.082551 3.494816 16 6 0 -1.413321 7.884819 5.841464 17 6 0 -2.156255 7.391124 8.101590 18 6 0 -0.861793 7.022200 7.818944 19 6 0 2.795902 4.484090 11.367615 20 6 0 0.073524 6.373560 8.739150 21 6 0 -0.236120 6.214706 10.099588 22 6 0 0.649541 5.596018 10.963730 23 6 0 1.879977 5.119882 10.482092 24 6 0 2.202343 5.275835 9.125382 25 6 0 1.306841 5.895403 8.269762 26 6 0 0.171282 9.633477 2.796610 27 6 0 1.243893 9.246863 1.991606 28 6 0 1.344328 9.730047 0.695736 29 6 0 0.411947 10.598504 0.148766 30 6 0 -0.658582 10.996630 0.942514 31 6 0 -0.756385 10.512126 2.236409 32 1 0 4.065631 12.236338 4.884245 33 1 0 0.075993 12.806625 3.845990 34 1 0 1.023091 7.875884 5.318509 35 1 0 -2.099668 8.957344 4.151948 36 1 0 -2.712865 7.262620 9.018680 37 1 0 -1.176802 6.588295 10.491738 38 1 0 0.400914 5.480823 12.013241 39 1 0 3.152180 4.908318 8.751786 40 1 0 1.554220 6.010519 7.220109 41 1 0 1.994663 8.573235 2.384643 42 1 0 0.525789 10.954941 -0.868323 43 1 0 -1.413898 11.680530 0.572685 44 1 0 -0.909039 10.855417 5.176025 45 1 0 0.183131 9.947461 6.234663 46 1 0 -0.412208 6.443205 3.702367 47 1 0 -2.183656 6.497908 3.645907 48 1 0 -1.231975 7.385321 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812528 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667497 4.235321 4.793259 0.000000 5 N 5.391090 3.503058 5.531113 3.007827 0.000000 6 N 6.200221 4.775013 5.633577 3.101026 1.358743 7 N 7.520322 4.625456 5.529848 4.783392 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556217 9 N 9.351186 12.653674 13.340400 9.098174 10.523892 10 C 7.374610 5.243047 5.598592 4.204437 2.082509 11 C 6.329509 3.407664 5.461255 4.115580 1.349483 12 C 3.972561 2.951947 5.859017 2.424748 1.445802 13 C 4.000720 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860880 2.443115 3.834166 15 C 3.767922 3.930314 5.580554 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970485 4.317481 17 C 1.712480 6.230258 9.542286 5.022858 5.970512 18 C 2.547479 6.286252 8.831757 4.135874 5.498202 19 C 8.184978 11.528816 12.421415 8.058351 9.506635 20 C 3.980181 7.574526 9.568789 4.824404 6.287600 21 C 4.688516 8.675331 10.947516 6.178699 7.348624 22 C 6.063535 9.903024 11.769939 7.065118 8.291159 23 C 6.766139 10.172791 11.365148 6.849170 8.322395 24 C 6.302846 9.257419 10.044359 5.657712 7.403373 25 C 4.991145 7.933567 9.077078 4.512047 6.335771 26 C 5.213993 2.374770 3.628187 2.353366 2.867997 27 C 6.393242 3.626246 2.350831 2.643755 3.598944 28 C 7.550734 4.080285 1.347747 4.029291 4.539235 29 C 7.774680 3.621964 2.354609 4.942811 4.899108 30 C 6.842981 2.350162 3.612067 4.793342 4.383276 31 C 5.525121 1.360788 4.067702 3.679825 3.373696 32 H 8.292071 6.293103 5.969275 4.879221 3.124103 33 H 6.254574 2.773593 5.712032 4.661745 2.134168 34 H 4.169205 4.771624 5.737883 0.974027 3.432791 35 H 2.829528 2.319077 6.167311 3.359339 4.030412 36 H 2.444223 7.117443 10.618471 6.084379 6.870749 37 H 4.402484 8.691195 11.471733 6.698460 7.610610 38 H 6.755549 10.769554 12.828566 8.100749 9.168968 39 H 7.133149 9.698678 9.891051 5.820606 7.707226 40 H 4.943004 7.309100 8.047167 3.613120 5.763507 41 H 6.557756 4.515181 2.590805 2.249105 3.844440 42 H 8.805661 4.510377 2.596984 5.986500 5.856558 43 H 7.269886 2.562607 4.511652 5.762013 5.059170 44 H 3.720697 2.354484 6.370841 3.362179 2.057271 45 H 3.610639 3.924194 6.696828 2.601820 2.065474 46 H 4.260967 4.763438 5.512273 2.580575 5.224092 47 H 3.561005 4.511520 6.535871 3.916496 5.947018 48 H 4.658550 3.647258 4.817543 3.286349 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862662 6.724742 0.000000 9 N 9.888039 12.125665 7.632667 0.000000 10 C 1.326734 1.359329 6.169923 10.962442 0.000000 11 C 2.214935 1.322987 5.803584 11.829154 2.083586 12 C 2.448772 3.601917 3.330254 10.002433 3.475296 13 C 3.204415 4.409233 2.984910 10.042162 4.215344 14 C 4.648531 5.826727 2.474496 10.051657 5.714826 15 C 5.694149 6.874414 3.148751 10.341538 6.713650 16 C 4.973409 6.488397 1.307174 8.894327 6.195686 17 C 6.467084 8.141604 2.311201 7.761575 7.735613 18 C 5.752774 7.664200 1.378963 6.862529 7.069670 19 C 8.949696 11.195147 6.480854 1.169218 10.077635 20 C 6.247265 8.349388 2.458050 5.398906 7.556261 21 C 7.297616 9.366275 3.740245 4.834654 8.572748 22 C 8.050366 10.200542 4.881435 3.514127 9.282619 23 C 7.891281 10.129560 5.089137 2.593051 9.087959 24 C 6.929980 9.197656 4.239409 3.515103 8.134468 25 C 6.046840 8.269194 2.855914 4.836668 7.321669 26 C 3.633925 4.128087 4.444445 11.403095 4.241427 27 C 3.944137 4.393819 5.222555 11.632760 4.354663 28 C 4.908638 4.784610 6.570936 12.964352 4.998298 29 C 5.539883 4.950364 7.233167 14.021228 5.507363 30 C 5.318488 4.702940 6.698450 13.840607 5.409789 31 C 4.422982 4.283339 5.365817 12.594681 4.801904 32 H 2.100422 2.148954 6.894122 10.987921 1.081461 33 H 3.241646 2.153940 6.143613 12.582999 3.145874 34 H 3.457795 5.378936 2.000670 8.222910 4.696418 35 H 5.080270 5.893541 3.324582 10.951769 6.021806 36 H 7.355857 9.004838 3.354755 7.717034 8.605899 37 H 7.713452 9.651662 4.089352 5.638143 8.974115 38 H 8.943005 11.050366 5.844035 3.495024 10.149148 39 H 7.089356 9.363252 4.875242 3.497223 8.221870 40 H 5.459056 7.663259 2.496103 5.651275 6.721323 41 H 3.853994 4.732985 4.983019 10.861470 4.377255 42 H 6.448484 5.622463 8.307769 15.036213 6.265085 43 H 6.099072 5.219819 7.451018 14.729652 6.106299 44 H 3.298065 3.922230 3.824175 10.735816 4.121115 45 H 2.630122 4.224713 2.735023 9.027351 3.834450 46 H 5.626017 7.052890 2.956507 9.606054 6.692955 47 H 6.660808 7.842201 3.453376 10.519911 7.715250 48 H 5.891695 6.772222 4.156456 11.299697 6.749556 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429826 1.551583 0.000000 14 C 4.708453 2.535940 1.563801 0.000000 15 C 5.858888 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910386 2.514891 1.500274 2.483938 17 C 7.098251 4.665243 4.789987 3.907889 4.700734 18 C 6.752676 4.300405 4.266445 3.664361 4.344100 19 C 10.825871 8.916101 8.950533 8.913861 9.235407 20 C 7.605856 5.292481 5.289366 4.924616 5.460778 21 C 8.636757 6.387332 6.564553 6.147529 6.741828 22 C 9.598161 7.465664 7.632217 7.344281 7.854452 23 C 9.655111 7.626733 7.652583 7.541516 7.913173 24 C 8.746804 6.739023 6.594033 6.587617 6.859210 25 C 7.684877 5.525032 5.328490 5.224147 5.555845 26 C 3.250394 2.522428 1.519427 2.531617 3.013639 27 C 3.895548 3.607931 2.533545 3.604940 3.644310 28 C 4.458052 4.743730 3.805638 4.753713 4.657998 29 C 4.512481 5.090794 4.347780 5.118879 5.137957 30 C 3.955879 4.385549 3.843104 4.429616 4.712998 31 C 3.282008 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835849 3.693504 4.727938 5.891468 34 H 4.678863 2.639629 1.925447 2.493356 3.037995 35 H 4.661536 2.758409 2.164188 1.094523 2.151576 36 H 7.967135 5.605666 5.842031 4.944152 5.711161 37 H 8.836508 6.577313 6.873662 6.320317 7.015023 38 H 10.449358 8.352245 8.607470 8.279324 8.827947 39 H 9.030012 7.175153 6.921699 7.060611 7.207592 40 H 7.098973 4.990202 4.577615 4.591205 4.798217 41 H 4.383797 3.860816 2.731997 3.841454 3.759695 42 H 5.329145 6.138612 5.431250 6.169265 6.104893 43 H 4.452572 5.054857 4.690676 5.112220 5.449769 44 H 2.656463 1.091955 2.190955 2.684750 4.146540 45 H 3.294121 1.092576 2.170771 2.846442 4.223287 46 H 6.173285 4.192967 2.779962 2.165080 1.092524 47 H 6.760787 4.700066 3.506638 2.170061 1.092281 48 H 5.799959 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211956 5.754116 10.337648 6.778673 27 C 4.872100 7.234410 6.583381 10.630254 7.426640 28 C 6.122746 8.518881 7.933442 11.979822 8.807807 29 C 6.565250 8.951557 8.558271 12.997380 9.579112 30 C 5.852582 8.154452 7.944978 12.768296 9.093750 31 C 4.508962 6.789746 6.584482 11.503691 7.752556 32 H 7.061934 8.517000 7.751078 10.185463 8.072756 33 H 5.515809 7.240216 7.079787 11.542849 8.082534 34 H 2.491920 4.253091 3.245573 7.158129 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601837 2.938117 37 H 4.833421 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178457 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629354 10.017660 9.636413 14.026529 10.653504 43 H 6.493647 8.696811 8.632099 13.639710 9.852284 44 H 3.085703 4.702745 4.656265 9.625808 5.809332 45 H 2.637756 3.936116 3.486971 7.938652 4.365460 46 H 2.766986 4.826326 4.181336 8.537338 5.060630 47 H 2.708765 4.544414 4.408678 9.406181 5.572383 48 H 3.437421 5.731248 5.398540 10.210165 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724439 27 C 8.782014 9.704686 9.461762 8.220612 7.116985 28 C 10.163064 11.090745 10.831127 9.572624 8.489509 29 C 10.892958 11.918253 11.787622 10.588483 9.427118 30 C 10.339114 11.458733 11.488429 10.386131 9.141879 31 C 8.975972 10.114884 10.198921 9.144986 7.872254 32 H 9.053448 9.629313 9.314340 8.361082 7.699357 33 H 9.091661 10.148106 10.313983 9.439606 8.297574 34 H 5.215730 6.099660 5.915437 4.758485 3.565489 35 H 6.809500 8.078183 8.404428 7.536302 6.159234 36 H 2.898405 4.226886 5.275140 5.302638 4.311403 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370151 9.180082 8.803833 7.506900 6.502192 42 H 11.972694 12.989644 12.834082 11.616248 10.474424 43 H 11.046459 12.216910 12.332399 11.280334 10.005753 44 H 6.799300 7.974207 8.296344 7.510649 6.251645 45 H 5.389515 6.443343 6.650223 5.852996 4.671565 46 H 6.403722 7.387316 7.278047 6.132514 4.910836 47 H 6.747080 7.898794 8.071276 7.124261 5.824655 48 H 7.806995 8.905292 8.910972 7.801736 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128261 5.026582 5.588434 6.201344 6.276329 33 H 3.343523 4.180267 4.582370 4.319505 3.499408 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729709 3.991277 4.939998 5.002707 4.066434 36 H 7.256268 8.304993 9.582297 9.978373 9.131668 37 H 8.384835 9.229300 10.591900 11.206380 10.530415 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165599 8.256184 9.561242 10.672350 10.610098 40 H 5.882661 6.156905 7.513082 8.506368 8.316610 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884761 4.166903 5.139758 5.204262 4.243264 45 H 3.452381 4.429400 5.663512 6.124896 5.460410 46 H 3.367297 3.678297 4.788379 5.529359 5.330212 47 H 4.012335 4.694843 5.621112 5.981809 5.465591 48 H 2.673333 3.130680 3.898241 4.278013 3.953339 31 32 33 34 35 31 C 0.000000 32 H 5.765048 0.000000 33 H 2.923753 4.161780 0.000000 34 H 4.428956 5.334716 5.232353 0.000000 35 H 2.809101 7.021322 4.432164 3.504574 0.000000 36 H 7.770862 9.369068 8.079012 5.293838 5.189718 37 H 9.150063 9.530345 9.187115 5.767123 6.830593 38 H 11.056211 10.482830 10.976199 7.137427 8.952041 39 H 9.440852 8.336195 9.793519 5.012670 8.070627 40 H 7.102157 7.108043 7.730259 2.716205 5.607877 41 H 3.368908 4.894409 4.872209 3.168252 4.475986 42 H 3.388129 6.874918 5.084860 6.928549 6.007207 43 H 2.136695 6.994548 3.768605 6.552640 4.549412 44 H 2.963528 5.171017 2.558612 3.554018 2.463537 45 H 4.145790 4.704933 3.727205 2.415844 3.244873 46 H 4.338618 7.416756 6.383736 2.593177 3.061133 47 H 4.487508 8.574185 6.704175 3.870354 2.512361 48 H 3.169662 7.585850 5.750049 3.685230 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239476 8.928783 10.237820 7.437202 5.490286 42 H 11.039698 12.288913 13.997009 11.662164 9.535603 43 H 9.619775 11.152339 13.138350 11.558962 9.227513 44 H 5.561292 6.821790 8.794871 8.040370 5.806803 45 H 4.831761 5.590715 7.306863 6.367426 4.283749 46 H 5.850440 6.833828 8.405830 6.368467 4.053217 47 H 5.452663 6.920066 8.816277 7.554333 5.194631 48 H 6.739179 8.085938 9.891293 8.070148 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629433 6.213114 4.703874 0.000000 45 H 4.471330 7.182259 6.132864 1.771421 0.000000 46 H 3.473680 6.490516 6.182868 4.678261 4.364259 47 H 4.832817 6.898153 6.074273 4.791012 4.919629 48 H 3.438898 5.178075 4.689227 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418592 0.0696895 0.0645944 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 3124.7387072960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000019 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2627 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.78D-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 0.000000218 0.000001741 2 9 -0.000001095 0.000000473 0.000001401 3 9 -0.000002961 0.000000298 -0.000001049 4 8 -0.000000546 0.000000016 -0.000000522 5 7 0.000000030 0.000000046 -0.000000238 6 7 0.000000267 -0.000000212 -0.000000805 7 7 -0.000000353 -0.000000066 -0.000000624 8 7 0.000000487 0.000000004 0.000000342 9 7 0.000003146 -0.000000954 -0.000002203 10 6 -0.000000036 -0.000000276 -0.000001109 11 6 -0.000000272 0.000000034 -0.000000052 12 6 0.000000059 0.000000030 0.000000400 13 6 -0.000000626 0.000000098 0.000000201 14 6 -0.000000563 0.000000262 0.000000895 15 6 -0.000001235 0.000000335 0.000000728 16 6 0.000000106 0.000000165 0.000000898 17 6 0.000001349 0.000000015 0.000001253 18 6 0.000001128 -0.000000101 0.000000530 19 6 0.000002891 -0.000000826 -0.000001669 20 6 0.000001581 -0.000000273 -0.000000054 21 6 0.000002304 -0.000000361 0.000000075 22 6 0.000002678 -0.000000533 -0.000000436 23 6 0.000002372 -0.000000627 -0.000001175 24 6 0.000001678 -0.000000527 -0.000001377 25 6 0.000001253 -0.000000356 -0.000000781 26 6 -0.000001375 0.000000244 0.000000157 27 6 -0.000001821 0.000000241 -0.000000409 28 6 -0.000002478 0.000000337 -0.000000465 29 6 -0.000002691 0.000000486 0.000000160 30 6 -0.000002226 0.000000533 0.000000772 31 6 -0.000001597 0.000000408 0.000000767 32 1 0.000000087 -0.000000341 -0.000001701 33 1 -0.000000415 0.000000170 0.000000539 34 1 -0.000000154 -0.000000059 -0.000000422 35 1 -0.000000662 0.000000377 0.000001399 36 1 0.000001821 -0.000000016 0.000001556 37 1 0.000002562 -0.000000306 0.000000649 38 1 0.000003284 -0.000000618 -0.000000307 39 1 0.000001437 -0.000000611 -0.000001882 40 1 0.000000705 -0.000000300 -0.000000897 41 1 -0.000001689 0.000000112 -0.000000913 42 1 -0.000003222 0.000000565 0.000000120 43 1 -0.000002354 0.000000636 0.000001252 44 1 0.000000131 0.000000216 0.000000861 45 1 0.000000527 -0.000000089 0.000000222 46 1 -0.000001187 0.000000248 0.000000217 47 1 -0.000001211 0.000000438 0.000001199 48 1 -0.000001779 0.000000448 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 85 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 85 DE= -2.27D-11 DEPred=-2.03D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00223 0.00323 0.00376 0.00620 Eigenvalues --- 0.00838 0.00998 0.01167 0.01288 0.01653 Eigenvalues --- 0.01692 0.01821 0.01944 0.02047 0.02051 Eigenvalues --- 0.02098 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02208 0.02213 0.02218 0.02233 Eigenvalues --- 0.02240 0.02247 0.02252 0.02260 0.02405 Eigenvalues --- 0.02426 0.02595 0.03490 0.04267 0.04655 Eigenvalues --- 0.04910 0.05235 0.05410 0.05470 0.05617 Eigenvalues --- 0.05631 0.05912 0.06314 0.06930 0.07113 Eigenvalues --- 0.07528 0.08091 0.08542 0.09751 0.12582 Eigenvalues --- 0.15035 0.15676 0.15914 0.15927 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16017 Eigenvalues --- 0.16023 0.16106 0.16179 0.16467 0.17125 Eigenvalues --- 0.19393 0.19658 0.20083 0.21815 0.22060 Eigenvalues --- 0.22504 0.22927 0.23392 0.23784 0.23883 Eigenvalues --- 0.24264 0.24630 0.24863 0.24993 0.25051 Eigenvalues --- 0.25053 0.25338 0.25789 0.26011 0.28329 Eigenvalues --- 0.29448 0.29880 0.30991 0.31788 0.32162 Eigenvalues --- 0.33310 0.33719 0.34451 0.34529 0.34556 Eigenvalues --- 0.34608 0.34792 0.35044 0.35259 0.35398 Eigenvalues --- 0.35435 0.35466 0.35494 0.35538 0.35674 Eigenvalues --- 0.35944 0.36088 0.36141 0.36843 0.38640 Eigenvalues --- 0.40477 0.41511 0.41796 0.42348 0.43079 Eigenvalues --- 0.43693 0.44700 0.45306 0.45713 0.46015 Eigenvalues --- 0.46304 0.46676 0.47045 0.47180 0.47813 Eigenvalues --- 0.48013 0.48871 0.49738 0.51451 0.52416 Eigenvalues --- 0.52836 0.53502 0.55279 0.55430 0.60163 Eigenvalues --- 0.63478 0.68473 1.22684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.92040152D-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= 1.67003833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 -0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 -0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92630 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96463 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 -0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66266 -0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00002 -0.00002 -0.82821 D33 -2.95485 -0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27620 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22772 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13606 -0.00000 0.00000 -0.00001 -0.00001 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00001 -0.00001 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00001 -0.00001 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.955390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889988 8.119649 6.736500 2 9 0 -1.797681 10.945872 2.997541 3 9 0 2.390511 9.338960 -0.058561 4 8 0 1.183784 8.321252 4.467298 5 7 0 1.089594 11.288345 4.951496 6 7 0 2.380302 11.056153 5.306944 7 7 0 2.207953 12.979238 4.100051 8 7 0 -0.464177 7.306557 6.529531 9 7 0 3.547512 3.961803 12.095192 10 6 0 2.998407 12.101590 4.772875 11 6 0 1.013082 12.426439 4.230392 12 6 0 0.044734 10.325494 5.218949 13 6 0 0.056096 9.132836 4.226554 14 6 0 -1.258609 8.306154 4.409905 15 6 0 -1.273474 7.082552 3.494815 16 6 0 -1.413324 7.884818 5.841463 17 6 0 -2.156258 7.391114 8.101588 18 6 0 -0.861793 7.022199 7.818942 19 6 0 2.795911 4.484100 11.367613 20 6 0 0.073527 6.373562 8.739148 21 6 0 -0.236117 6.214709 10.099586 22 6 0 0.649547 5.596023 10.963728 23 6 0 1.879983 5.119890 10.482090 24 6 0 2.202348 5.275843 9.125380 25 6 0 1.306844 5.895409 8.269759 26 6 0 0.171274 9.633479 2.796607 27 6 0 1.243888 9.246870 1.991606 28 6 0 1.344325 9.730053 0.695735 29 6 0 0.411940 10.598506 0.148763 30 6 0 -0.658593 10.996626 0.942508 31 6 0 -0.756397 10.512122 2.236403 32 1 0 4.065642 12.236313 4.884308 33 1 0 0.076032 12.806612 3.845951 34 1 0 1.023087 7.875892 5.318509 35 1 0 -2.099675 8.957344 4.151950 36 1 0 -2.712868 7.262605 9.018676 37 1 0 -1.176799 6.588297 10.491736 38 1 0 0.400921 5.480829 12.013240 39 1 0 3.152186 4.908328 8.751784 40 1 0 1.554222 6.010524 7.220107 41 1 0 1.994661 8.573246 2.384645 42 1 0 0.525783 10.954942 -0.868326 43 1 0 -1.413911 11.680522 0.572677 44 1 0 -0.909042 10.855430 5.176007 45 1 0 0.183107 9.947467 6.234661 46 1 0 -0.412211 6.443209 3.702362 47 1 0 -2.183660 6.497908 3.645908 48 1 0 -1.231984 7.385324 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812534 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391098 3.503082 5.531108 3.007817 0.000000 6 N 6.200212 4.775044 5.633605 3.101023 1.358744 7 N 7.520337 4.625496 5.529829 4.783371 2.198820 8 N 2.566809 5.243835 7.462096 2.828107 4.556208 9 N 9.351186 12.653678 13.340397 9.098174 10.523876 10 C 7.374609 5.243087 5.598610 4.204425 2.082509 11 C 6.329531 3.407695 5.461222 4.115559 1.349483 12 C 3.972569 2.951951 5.859013 2.424748 1.445802 13 C 4.000723 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041954 5.860884 2.443114 3.834167 15 C 3.767918 3.930307 5.580559 2.918598 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230263 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831757 4.135873 5.498196 19 C 8.184978 11.528820 12.421412 8.058351 9.506620 20 C 3.980181 7.574529 9.568787 4.824403 6.287590 21 C 4.688516 8.675335 10.947514 6.178698 7.348613 22 C 6.063535 9.903028 11.769936 7.065117 8.291146 23 C 6.766138 10.172795 11.365145 6.849170 8.322381 24 C 6.302846 9.257423 10.044357 5.657713 7.403358 25 C 4.991145 7.933571 9.077076 4.512047 6.335758 26 C 5.213996 2.374770 3.628187 2.353366 2.868003 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029291 4.539236 29 C 7.774685 3.621964 2.354609 4.942811 4.899116 30 C 6.842986 2.350162 3.612067 4.793342 4.383292 31 C 5.525125 1.360788 4.067702 3.679825 3.373712 32 H 8.292063 6.293146 5.969311 4.879212 3.124103 33 H 6.254611 2.773617 5.711974 4.661721 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432777 35 H 2.829528 2.319074 6.167317 3.359339 4.030418 36 H 2.444223 7.117450 10.618473 6.084379 6.870753 37 H 4.402483 8.691198 11.471732 6.698458 7.610601 38 H 6.755549 10.769558 12.828563 8.100748 9.168955 39 H 7.133149 9.698682 9.891048 5.820607 7.707210 40 H 4.943004 7.309103 8.047166 3.613121 5.763495 41 H 6.557758 4.515181 2.590805 2.249104 3.844429 42 H 8.805666 4.510377 2.596984 5.986500 5.856567 43 H 7.269892 2.562607 4.511652 5.762013 5.059189 44 H 3.720723 2.354480 6.370827 3.362180 2.057271 45 H 3.610633 3.924191 6.696832 2.601827 2.065474 46 H 4.260964 4.763431 5.512275 2.580576 5.224088 47 H 3.560998 4.511513 6.535878 3.916496 5.947019 48 H 4.658546 3.647248 4.817552 3.286352 5.186905 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862638 6.724728 0.000000 9 N 9.887997 12.125627 7.632667 0.000000 10 C 1.326734 1.359329 6.169900 10.962389 0.000000 11 C 2.214935 1.322987 5.803579 11.829137 2.083586 12 C 2.448771 3.601917 3.330255 10.002437 3.475296 13 C 3.204422 4.409229 2.984910 10.042163 4.215348 14 C 4.648532 5.826730 2.474496 10.051658 5.714829 15 C 5.694154 6.874413 3.148753 10.341541 6.713653 16 C 4.973397 6.488396 1.307174 8.894328 6.195677 17 C 6.467064 8.141608 2.311201 7.761575 7.735599 18 C 5.752747 7.664190 1.378963 6.862529 7.069645 19 C 8.949654 11.195111 6.480854 1.169218 10.077585 20 C 6.247230 8.349369 2.458050 5.398906 7.556226 21 C 7.297577 9.366256 3.740245 4.834654 8.572710 22 C 8.050325 10.200518 4.881435 3.514127 9.282575 23 C 7.891240 10.129529 5.089138 2.593051 9.087912 24 C 6.929943 9.197623 4.239409 3.515103 8.134423 25 C 6.046806 8.269166 2.855915 4.836668 7.321630 26 C 3.633951 4.128091 4.444445 11.403096 4.241449 27 C 3.944162 4.393807 5.222554 11.632759 4.354678 28 C 4.908670 4.784603 6.570935 12.964350 4.998324 29 C 5.539921 4.950377 7.233168 14.021227 5.507403 30 C 5.318527 4.702969 6.698451 13.840608 5.409834 31 C 4.423016 4.283365 5.365817 12.594683 4.801942 32 H 2.100422 2.148954 6.894093 10.987849 1.081461 33 H 3.241646 2.153940 6.143617 12.582996 3.145874 34 H 3.457778 5.378912 2.000668 8.222910 4.696395 35 H 5.080276 5.893555 3.324582 10.951769 6.021816 36 H 7.355837 9.004846 3.354755 7.717033 8.605885 37 H 7.713415 9.651648 4.089351 5.638143 8.974080 38 H 8.942963 11.050343 5.844034 3.495024 10.149103 39 H 7.089321 9.363215 4.875243 3.497224 8.221823 40 H 5.459027 7.663230 2.496104 5.651276 6.721287 41 H 3.854008 4.732957 4.983019 10.861468 4.377254 42 H 6.448523 5.622477 8.307770 15.036212 6.265127 43 H 6.099113 5.219860 7.451019 14.729654 6.106350 44 H 3.298063 3.922232 3.824191 10.735832 4.121115 45 H 2.630116 4.224713 2.735019 9.027360 3.834446 46 H 5.626017 7.052879 2.956511 9.606059 6.692951 47 H 6.660810 7.842204 3.453378 10.519913 7.715253 48 H 5.891708 6.772225 4.156459 11.299701 6.749568 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429818 1.551583 0.000000 14 C 4.708455 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395305 2.910388 2.514891 1.500274 2.483938 17 C 7.098266 4.665251 4.789989 3.907889 4.700732 18 C 6.752678 4.300409 4.266447 3.664361 4.344100 19 C 10.825856 8.916105 8.950534 8.913862 9.235410 20 C 7.605851 5.292485 5.289367 4.924616 5.460779 21 C 8.636754 6.387335 6.564553 6.147528 6.741830 22 C 9.598154 7.465667 7.632218 7.344281 7.854454 23 C 9.655098 7.626737 7.652584 7.541517 7.913176 24 C 8.746787 6.739027 6.594035 6.587619 6.859213 25 C 7.684865 5.525036 5.328491 5.224148 5.555848 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895522 3.607928 2.533545 3.604943 3.644313 28 C 4.458028 4.743727 3.805638 4.753716 4.658001 29 C 4.512472 5.090792 4.347780 5.118881 5.137958 30 C 3.955887 4.385549 3.843105 4.429617 4.712995 31 C 3.282020 3.093901 2.554071 3.137296 3.689569 32 H 3.127599 4.464405 5.112794 6.634671 7.549708 33 H 1.081845 2.835850 3.693492 4.727941 5.891461 34 H 4.678844 2.639629 1.925447 2.493356 3.037999 35 H 4.661548 2.758408 2.164188 1.094523 2.151576 36 H 7.967155 5.605675 5.842034 4.944152 5.711158 37 H 8.836510 6.577315 6.873661 6.320316 7.015023 38 H 10.449352 8.352248 8.607470 8.279324 8.827949 39 H 9.029991 7.175157 6.921701 7.060613 7.207596 40 H 7.098957 4.990206 4.577617 4.591206 4.798220 41 H 4.383762 3.860812 2.731997 3.841456 3.759701 42 H 5.329136 6.138610 5.431251 6.169268 6.104894 43 H 4.452591 5.054858 4.690676 5.112220 5.449765 44 H 2.656467 1.091955 2.190955 2.684757 4.146544 45 H 3.294124 1.092576 2.170771 2.846434 4.223283 46 H 6.173274 4.192967 2.779961 2.165080 1.092524 47 H 6.760788 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337648 6.778673 27 C 4.872101 7.234412 6.583381 10.630252 7.426640 28 C 6.122748 8.518883 7.933443 11.979821 8.807806 29 C 6.565252 8.951560 8.558272 12.997379 9.579112 30 C 5.852584 8.154456 7.944981 12.768297 9.093752 31 C 4.508963 6.789750 6.584484 11.503693 7.752558 32 H 7.061921 8.516976 7.751044 10.185395 8.072709 33 H 5.515823 7.240247 7.079803 11.542848 8.082543 34 H 2.491919 4.253090 3.245571 7.158129 3.854793 35 H 2.115619 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332193 9.902365 6.993503 42 H 7.629357 10.017664 9.636414 14.026528 10.653504 43 H 6.493649 8.696816 8.632101 13.639712 9.852287 44 H 3.085721 4.702772 4.656286 9.625825 5.809351 45 H 2.637749 3.936113 3.486970 7.938660 4.365463 46 H 2.766987 4.826325 4.181338 8.537343 5.060633 47 H 2.708764 4.544409 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210169 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075177 7.947807 6.724440 27 C 8.782013 9.704685 9.461761 8.220611 7.116985 28 C 10.163063 11.090744 10.831126 9.572623 8.489508 29 C 10.892958 11.918253 11.787622 10.588482 9.427118 30 C 10.339115 11.458735 11.488430 10.386132 9.141881 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053395 9.629253 9.314277 8.361023 7.699306 33 H 9.091675 10.148116 10.313984 9.439601 8.297572 34 H 5.215728 6.099659 5.915437 4.758485 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370148 9.180080 8.803831 7.506898 6.502190 42 H 11.972694 12.989644 12.834082 11.616248 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005755 44 H 6.799320 7.974226 8.296361 7.510666 6.251662 45 H 5.389516 6.443346 6.650229 5.853005 4.671573 46 H 6.403725 7.387319 7.278052 6.132519 4.910840 47 H 6.747080 7.898795 8.071277 7.124263 5.824657 48 H 7.806996 8.905295 8.910976 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128289 5.026608 5.588475 6.201398 6.276385 33 H 3.343496 4.180221 4.582318 4.319464 3.499387 34 H 3.189779 3.605082 4.991107 5.874726 5.631733 35 H 2.729710 3.991281 4.940003 5.002712 4.066437 36 H 7.256271 8.304995 9.582299 9.978378 9.131673 37 H 8.384835 9.229299 10.591899 11.206380 10.530416 38 H 10.111556 10.739032 12.125668 12.921167 12.414012 39 H 8.165600 8.256183 9.561240 10.672349 10.610099 40 H 5.882662 6.156904 7.513081 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884752 4.166892 5.139744 5.204247 4.243251 45 H 3.452382 4.429403 5.663514 6.124897 5.460410 46 H 3.367294 3.678297 4.788379 5.529357 5.330207 47 H 4.012335 4.694848 5.621117 5.981811 5.465589 48 H 2.673332 3.130686 3.898246 4.278014 3.953335 31 32 33 34 35 31 C 0.000000 32 H 5.765093 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334693 5.232336 0.000000 35 H 2.809102 7.021333 4.432177 3.504574 0.000000 36 H 7.770867 9.369043 8.079050 5.293838 5.189718 37 H 9.150064 9.530295 9.187137 5.767121 6.830591 38 H 11.056213 10.482768 10.976213 7.137425 8.952040 39 H 9.440854 8.336135 9.793508 5.012671 8.070629 40 H 7.102159 7.107999 7.730251 2.716207 5.607878 41 H 3.368908 4.894419 4.872160 3.168251 4.475990 42 H 3.388129 6.874977 5.084818 6.928549 6.007212 43 H 2.136695 6.994610 3.768598 6.552640 4.549414 44 H 2.963517 5.171016 2.558618 3.554023 2.463540 45 H 4.145789 4.704928 3.727211 2.415849 3.244861 46 H 4.338613 7.416753 6.383721 2.593181 3.061133 47 H 4.487505 8.574188 6.704176 3.870356 2.512361 48 H 3.169655 7.585867 5.750035 3.685235 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928780 10.237817 7.437200 5.490285 42 H 11.039703 12.288914 13.997009 11.662164 9.535603 43 H 9.619781 11.152341 13.138352 11.558964 9.227515 44 H 5.561321 6.821810 8.794891 8.040385 5.806818 45 H 4.831759 5.590712 7.306865 6.367438 4.283759 46 H 5.850438 6.833831 8.405834 6.368473 4.053221 47 H 5.452657 6.920066 8.816278 7.554336 5.194632 48 H 6.739176 8.085938 9.891295 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629423 6.213099 4.703862 0.000000 45 H 4.471335 7.182260 6.132863 1.771421 0.000000 46 H 3.473683 6.490514 6.182862 4.678265 4.364260 47 H 4.832823 6.898155 6.074270 4.791019 4.919623 48 H 3.438908 5.178076 4.689220 4.427452 4.788092 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418587 0.0696896 0.0645943 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 3124.7383702909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000007 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3172 1776. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000664 0.000000242 0.000001728 2 9 -0.000001071 0.000000477 0.000001387 3 9 -0.000002963 0.000000299 -0.000001038 4 8 -0.000000552 0.000000024 -0.000000509 5 7 0.000000087 -0.000000042 -0.000000206 6 7 0.000000260 -0.000000202 -0.000000759 7 7 -0.000000513 -0.000000029 -0.000000617 8 7 0.000000471 -0.000000046 0.000000354 9 7 0.000003165 -0.000001002 -0.000002190 10 6 0.000000006 -0.000000314 -0.000001189 11 6 -0.000000179 0.000000174 -0.000000064 12 6 -0.000000021 0.000000053 0.000000272 13 6 -0.000000600 0.000000106 0.000000242 14 6 -0.000000632 0.000000265 0.000000847 15 6 -0.000001237 0.000000356 0.000000750 16 6 0.000000094 0.000000143 0.000000877 17 6 0.000001333 0.000000003 0.000001250 18 6 0.000001158 -0.000000086 0.000000542 19 6 0.000002855 -0.000000740 -0.000001690 20 6 0.000001575 -0.000000272 -0.000000058 21 6 0.000002304 -0.000000362 0.000000081 22 6 0.000002685 -0.000000535 -0.000000414 23 6 0.000002387 -0.000000652 -0.000001201 24 6 0.000001685 -0.000000548 -0.000001358 25 6 0.000001255 -0.000000353 -0.000000768 26 6 -0.000001377 0.000000290 0.000000222 27 6 -0.000001804 0.000000228 -0.000000461 28 6 -0.000002453 0.000000309 -0.000000433 29 6 -0.000002727 0.000000491 0.000000152 30 6 -0.000002215 0.000000523 0.000000750 31 6 -0.000001575 0.000000421 0.000000817 32 1 0.000000093 -0.000000340 -0.000001716 33 1 -0.000000403 0.000000106 0.000000570 34 1 -0.000000137 -0.000000057 -0.000000435 35 1 -0.000000678 0.000000379 0.000001370 36 1 0.000001819 -0.000000007 0.000001557 37 1 0.000002571 -0.000000315 0.000000652 38 1 0.000003285 -0.000000620 -0.000000317 39 1 0.000001426 -0.000000602 -0.000001878 40 1 0.000000705 -0.000000291 -0.000000902 41 1 -0.000001685 0.000000109 -0.000000910 42 1 -0.000003221 0.000000569 0.000000118 43 1 -0.000002352 0.000000635 0.000001259 44 1 0.000000081 0.000000141 0.000000932 45 1 0.000000597 -0.000000047 0.000000212 46 1 -0.000001181 0.000000237 0.000000218 47 1 -0.000001206 0.000000434 0.000001194 48 1 -0.000001778 0.000000448 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 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 0.000000220 RMS 0.000000033 Search for a local minimum. Step number 86 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 86 DE= -5.46D-12 DEPred=-4.96D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00324 0.00374 0.00619 Eigenvalues --- 0.00837 0.00991 0.01168 0.01289 0.01654 Eigenvalues --- 0.01694 0.01821 0.01944 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02406 Eigenvalues --- 0.02434 0.02599 0.03485 0.04263 0.04654 Eigenvalues --- 0.04908 0.05238 0.05420 0.05465 0.05617 Eigenvalues --- 0.05631 0.05908 0.06276 0.06936 0.07113 Eigenvalues --- 0.07530 0.08065 0.08554 0.09753 0.12579 Eigenvalues --- 0.15051 0.15680 0.15911 0.15925 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16106 0.16178 0.16468 0.17129 Eigenvalues --- 0.19390 0.19669 0.20040 0.21821 0.22067 Eigenvalues --- 0.22505 0.22929 0.23394 0.23782 0.23907 Eigenvalues --- 0.24253 0.24630 0.24869 0.24991 0.25049 Eigenvalues --- 0.25054 0.25308 0.25791 0.25994 0.28337 Eigenvalues --- 0.29441 0.29878 0.31010 0.31794 0.32143 Eigenvalues --- 0.33304 0.33717 0.34451 0.34529 0.34557 Eigenvalues --- 0.34608 0.34792 0.35045 0.35260 0.35398 Eigenvalues --- 0.35434 0.35466 0.35494 0.35538 0.35668 Eigenvalues --- 0.35945 0.36096 0.36143 0.36847 0.38659 Eigenvalues --- 0.40503 0.41512 0.41792 0.42350 0.43082 Eigenvalues --- 0.43732 0.44728 0.45305 0.45717 0.46002 Eigenvalues --- 0.46320 0.46676 0.47047 0.47181 0.47808 Eigenvalues --- 0.48014 0.48866 0.49764 0.51460 0.52417 Eigenvalues --- 0.52851 0.53597 0.55262 0.55427 0.60168 Eigenvalues --- 0.63536 0.68354 1.22680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.27348203D-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= 1.73650268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001474 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00001 0.00001 -0.82820 D33 -2.95487 -0.00000 0.00000 0.00001 0.00001 -2.95485 D34 -0.84283 0.00000 0.00000 0.00001 0.00001 -0.84281 D35 1.27620 0.00000 0.00000 0.00001 0.00001 1.27621 D36 -0.87420 -0.00000 0.00000 0.00001 0.00001 -0.87418 D37 1.23784 0.00000 0.00000 0.00001 0.00001 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.814239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889983 8.119656 6.736501 2 9 0 -1.797667 10.945880 2.997550 3 9 0 2.390511 9.338952 -0.058563 4 8 0 1.183790 8.321247 4.467300 5 7 0 1.089591 11.288350 4.951491 6 7 0 2.380308 11.056164 5.306912 7 7 0 2.207923 12.979258 4.100036 8 7 0 -0.464176 7.306555 6.529533 9 7 0 3.547501 3.961788 12.095196 10 6 0 2.998396 12.101609 4.772837 11 6 0 1.013058 12.426449 4.230396 12 6 0 0.044743 10.325491 5.218954 13 6 0 0.056103 9.132834 4.226557 14 6 0 -1.258604 8.306154 4.409906 15 6 0 -1.273469 7.082552 3.494816 16 6 0 -1.413321 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795902 4.484090 11.367617 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236119 6.214708 10.099588 22 6 0 0.649542 5.596019 10.963731 23 6 0 1.879977 5.119882 10.482093 24 6 0 2.202343 5.275833 9.125383 25 6 0 1.306841 5.895401 8.269762 26 6 0 0.171281 9.633478 2.796610 27 6 0 1.243892 9.246865 1.991606 28 6 0 1.344328 9.730049 0.695736 29 6 0 0.411945 10.598505 0.148766 30 6 0 -0.658584 10.996630 0.942514 31 6 0 -0.756387 10.512126 2.236408 32 1 0 4.065632 12.236339 4.884250 33 1 0 0.075997 12.806618 3.845978 34 1 0 1.023092 7.875886 5.318509 35 1 0 -2.099668 8.957345 4.151950 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176801 6.588299 10.491738 38 1 0 0.400915 5.480826 12.013243 39 1 0 3.152179 4.908315 8.751787 40 1 0 1.554219 6.010515 7.220110 41 1 0 1.994663 8.573238 2.384644 42 1 0 0.525788 10.954942 -0.868323 43 1 0 -1.413900 11.680530 0.572685 44 1 0 -0.909038 10.855420 5.176023 45 1 0 0.183129 9.947463 6.234663 46 1 0 -0.412208 6.443207 3.702365 47 1 0 -2.183656 6.497909 3.645908 48 1 0 -1.231977 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691559 5.427972 0.000000 4 O 4.667498 4.235322 4.793259 0.000000 5 N 5.391094 3.503061 5.531110 3.007826 0.000000 6 N 6.200224 4.775018 5.633581 3.101028 1.358744 7 N 7.520327 4.625457 5.529838 4.783387 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556216 9 N 9.351186 12.653676 13.340403 9.098176 10.523894 10 C 7.374614 5.243050 5.598591 4.204436 2.082508 11 C 6.329515 3.407664 5.461244 4.115575 1.349483 12 C 3.972565 2.951948 5.859016 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860881 2.443115 3.834166 15 C 3.767921 3.930314 5.580555 2.918598 5.039315 16 C 1.742633 4.195912 7.168958 2.970486 4.317482 17 C 1.712480 6.230260 9.542286 5.022859 5.970516 18 C 2.547479 6.286253 8.831757 4.135874 5.498203 19 C 8.184978 11.528818 12.421417 8.058353 9.506636 20 C 3.980181 7.574527 9.568790 4.824405 6.287601 21 C 4.688515 8.675332 10.947517 6.178699 7.348624 22 C 6.063535 9.903024 11.769940 7.065119 8.291159 23 C 6.766138 10.172793 11.365150 6.849172 8.322396 24 C 6.302846 9.257422 10.044362 5.657715 7.403375 25 C 4.991145 7.933570 9.077079 4.512049 6.335773 26 C 5.213994 2.374770 3.628187 2.353366 2.867997 27 C 6.393243 3.626246 2.350831 2.643755 3.598942 28 C 7.550735 4.080285 1.347747 4.029291 4.539233 29 C 7.774682 3.621964 2.354609 4.942811 4.899107 30 C 6.842983 2.350162 3.612067 4.793342 4.383277 31 C 5.525122 1.360788 4.067702 3.679825 3.373697 32 H 8.292074 6.293107 5.969277 4.879221 3.124103 33 H 6.254580 2.773589 5.712016 4.661738 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432789 35 H 2.829528 2.319077 6.167312 3.359339 4.030413 36 H 2.444223 7.117446 10.618472 6.084380 6.870754 37 H 4.402483 8.691194 11.471733 6.698459 7.610609 38 H 6.755549 10.769554 12.828566 8.100749 9.168967 39 H 7.133149 9.698682 9.891054 5.820610 7.707229 40 H 4.943004 7.309103 8.047170 3.613124 5.763511 41 H 6.557757 4.515181 2.590805 2.249105 3.844437 42 H 8.805662 4.510377 2.596984 5.986500 5.856558 43 H 7.269888 2.562607 4.511652 5.762013 5.059171 44 H 3.720704 2.354483 6.370839 3.362179 2.057271 45 H 3.610642 3.924194 6.696828 2.601821 2.065475 46 H 4.260966 4.763437 5.512273 2.580575 5.224091 47 H 3.561001 4.511519 6.535873 3.916496 5.947018 48 H 4.658548 3.647256 4.817546 3.286350 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862660 6.724740 0.000000 9 N 9.888039 12.125667 7.632667 0.000000 10 C 1.326734 1.359330 6.169921 10.962442 0.000000 11 C 2.214936 1.322987 5.803583 11.829157 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204418 4.409231 2.984910 10.042164 4.215345 14 C 4.648533 5.826726 2.474496 10.051658 5.714827 15 C 5.694153 6.874411 3.148752 10.341539 6.713650 16 C 4.973410 6.488397 1.307174 8.894328 6.195687 17 C 6.467086 8.141608 2.311201 7.761575 7.735616 18 C 5.752774 7.664201 1.378963 6.862529 7.069670 19 C 8.949695 11.195148 6.480854 1.169218 10.077635 20 C 6.247264 8.349389 2.458050 5.398906 7.556260 21 C 7.297612 9.366275 3.740245 4.834654 8.572746 22 C 8.050363 10.200543 4.881435 3.514127 9.282617 23 C 7.891279 10.129561 5.089138 2.593051 9.087958 24 C 6.929980 9.197657 4.239409 3.515103 8.134469 25 C 6.046841 8.269195 2.855915 4.836668 7.321670 26 C 3.633931 4.128084 4.444445 11.403097 4.241430 27 C 3.944142 4.393813 5.222555 11.632763 4.354663 28 C 4.908643 4.784602 6.570936 12.964354 4.998299 29 C 5.539889 4.950359 7.233167 14.021230 5.507366 30 C 5.318494 4.702938 6.698450 13.840609 5.409793 31 C 4.422988 4.283338 5.365817 12.594684 4.801908 32 H 2.100422 2.148954 6.894120 10.987921 1.081461 33 H 3.241646 2.153940 6.143611 12.583003 3.145874 34 H 3.457794 5.378932 2.000671 8.222912 4.696415 35 H 5.080272 5.893540 3.324582 10.951769 6.021806 36 H 7.355860 9.004846 3.354755 7.717033 8.605903 37 H 7.713448 9.651661 4.089351 5.638143 8.974112 38 H 8.943001 11.050367 5.844034 3.495024 10.149145 39 H 7.089359 9.363255 4.875243 3.497223 8.221872 40 H 5.459059 7.663261 2.496104 5.651276 6.721325 41 H 3.853997 4.732977 4.983020 10.861473 4.377254 42 H 6.448489 5.622458 8.307770 15.036215 6.265088 43 H 6.099078 5.219818 7.451018 14.729654 6.106303 44 H 3.298064 3.922229 3.824178 10.735820 4.121114 45 H 2.630121 4.224714 2.735022 9.027355 3.834450 46 H 5.626019 7.052885 2.956509 9.606057 6.692955 47 H 6.660811 7.842199 3.453377 10.519911 7.715250 48 H 5.891699 6.772219 4.156458 11.299699 6.749557 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708451 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910387 2.514891 1.500274 2.483938 17 C 7.098256 4.665247 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825873 8.916104 8.950534 8.913861 9.235409 20 C 7.605857 5.292483 5.289367 4.924616 5.460779 21 C 8.636758 6.387332 6.564553 6.147528 6.741829 22 C 9.598162 7.465665 7.632218 7.344281 7.854453 23 C 9.655112 7.626735 7.652584 7.541517 7.913175 24 C 8.746806 6.739026 6.594035 6.587618 6.859211 25 C 7.684879 5.525035 5.328492 5.224148 5.555846 26 C 3.250388 2.522428 1.519427 2.531617 3.013639 27 C 3.895539 3.607930 2.533545 3.604941 3.644310 28 C 4.458042 4.743729 3.805638 4.753713 4.657998 29 C 4.512474 5.090793 4.347780 5.118879 5.137957 30 C 3.955875 4.385549 3.843104 4.429616 4.712997 31 C 3.282005 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112790 6.634670 7.549705 33 H 1.081845 2.835848 3.693498 4.727934 5.891461 34 H 4.678859 2.639629 1.925447 2.493356 3.037997 35 H 4.661534 2.758409 2.164188 1.094523 2.151576 36 H 7.967143 5.605670 5.842033 4.944152 5.711159 37 H 8.836509 6.577312 6.873661 6.320316 7.015023 38 H 10.449359 8.352245 8.607470 8.279324 8.827948 39 H 9.030015 7.175156 6.921702 7.060612 7.207594 40 H 7.098975 4.990206 4.577618 4.591206 4.798218 41 H 4.383787 3.860815 2.731997 3.841454 3.759696 42 H 5.329138 6.138612 5.431250 6.169266 6.104893 43 H 4.452569 5.054857 4.690676 5.112220 5.449768 44 H 2.656463 1.091955 2.190955 2.684751 4.146541 45 H 3.294122 1.092576 2.170771 2.846441 4.223287 46 H 6.173280 4.192967 2.779961 2.165080 1.092524 47 H 6.760784 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630256 7.426641 28 C 6.122747 8.518882 7.933443 11.979824 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852582 8.154453 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061934 8.517002 7.751078 10.185462 8.072754 33 H 5.515809 7.240222 7.079789 11.542851 8.082536 34 H 2.491921 4.253092 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332195 9.902369 6.993505 42 H 7.629355 10.017661 9.636413 14.026531 10.653505 43 H 6.493648 8.696812 8.632099 13.639712 9.852285 44 H 3.085707 4.702752 4.656269 9.625812 5.809335 45 H 2.637756 3.936119 3.486972 7.938655 4.365462 46 H 2.766987 4.826325 4.181337 8.537341 5.060632 47 H 2.708765 4.544411 4.408677 9.406181 5.572383 48 H 3.437421 5.731246 5.398540 10.210167 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947808 6.724441 27 C 8.782015 9.704687 9.461763 8.220614 7.116987 28 C 10.163064 11.090746 10.831129 9.572626 8.489511 29 C 10.892958 11.918254 11.787624 10.588485 9.427120 30 C 10.339114 11.458734 11.488431 10.386134 9.141881 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053445 9.629310 9.314339 8.361083 7.699358 33 H 9.091664 10.148108 10.313985 9.439608 8.297576 34 H 5.215730 6.099661 5.915438 4.758487 3.565491 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370151 9.180083 8.803835 7.506902 6.502194 42 H 11.972694 12.989645 12.834084 11.616251 10.474426 43 H 11.046459 12.216910 12.332400 11.280337 10.005755 44 H 6.799303 7.974210 8.296347 7.510654 6.251649 45 H 5.389515 6.443344 6.650225 5.853000 4.671569 46 H 6.403724 7.387318 7.278050 6.132516 4.910838 47 H 6.747080 7.898794 8.071276 7.124261 5.824655 48 H 7.806996 8.905294 8.910974 7.801738 6.526028 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128264 5.026585 5.588437 6.201349 6.276335 33 H 3.343512 4.180253 4.582354 4.319491 3.499396 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729709 3.991278 4.939999 5.002708 4.066434 36 H 7.256269 8.304994 9.582298 9.978375 9.131670 37 H 8.384834 9.229299 10.591900 11.206379 10.530414 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165602 8.256187 9.561245 10.672353 10.610101 40 H 5.882663 6.156907 7.513084 8.506370 8.316613 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884759 4.166901 5.139756 5.204259 4.243262 45 H 3.452381 4.429400 5.663512 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330210 47 H 4.012335 4.694844 5.621113 5.981809 5.465590 48 H 2.673332 3.130681 3.898242 4.278013 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765053 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334715 5.232347 0.000000 35 H 2.809100 7.021324 4.432160 3.504575 0.000000 36 H 7.770864 9.369071 8.079022 5.293840 5.189718 37 H 9.150062 9.530340 9.187118 5.767123 6.830591 38 H 11.056212 10.482826 10.976203 7.137427 8.952040 39 H 9.440855 8.336197 9.793521 5.012673 8.070629 40 H 7.102160 7.108046 7.730260 2.716208 5.607878 41 H 3.368908 4.894410 4.872196 3.168252 4.475987 42 H 3.388129 6.874923 5.084845 6.928549 6.007208 43 H 2.136695 6.994554 3.768596 6.552640 4.549412 44 H 2.963526 5.171016 2.558611 3.554019 2.463537 45 H 4.145790 4.704933 3.727206 2.415844 3.244871 46 H 4.338616 7.416757 6.383727 2.593179 3.061133 47 H 4.487508 8.574186 6.704169 3.870355 2.512361 48 H 3.169660 7.585853 5.750039 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237820 7.437205 5.490289 42 H 11.039700 12.288913 13.997010 11.662168 9.535605 43 H 9.619777 11.152338 13.138350 11.558966 9.227516 44 H 5.561300 6.821792 8.794874 8.040375 5.806809 45 H 4.831765 5.590714 7.306864 6.367432 4.283754 46 H 5.850439 6.833830 8.405833 6.368470 4.053219 47 H 5.452659 6.920066 8.816278 7.554333 5.194630 48 H 6.739178 8.085938 9.891294 8.070151 5.696592 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629431 6.213111 4.703872 0.000000 45 H 4.471331 7.182259 6.132864 1.771421 0.000000 46 H 3.473680 6.490515 6.182866 4.678261 4.364260 47 H 4.832818 6.898153 6.074272 4.791013 4.919629 48 H 3.438900 5.178074 4.689225 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418592 0.0696895 0.0645943 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 3124.7385993923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000005 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2967 2511. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2776 2661. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 0.000000188 0.000001727 2 9 -0.000001133 0.000000412 0.000001391 3 9 -0.000002924 0.000000286 -0.000001075 4 8 -0.000000580 0.000000005 -0.000000472 5 7 -0.000000069 -0.000000123 -0.000000043 6 7 0.000000048 -0.000000187 -0.000001025 7 7 -0.000000023 -0.000000143 -0.000000600 8 7 0.000000428 0.000000015 0.000000300 9 7 0.000003177 -0.000000886 -0.000002188 10 6 0.000000021 -0.000000058 -0.000001108 11 6 -0.000000294 -0.000000046 0.000000034 12 6 0.000000130 0.000000067 0.000000317 13 6 -0.000000631 0.000000195 0.000000176 14 6 -0.000000572 0.000000250 0.000000866 15 6 -0.000001243 0.000000371 0.000000768 16 6 0.000000220 0.000000138 0.000000928 17 6 0.000001326 0.000000031 0.000001290 18 6 0.000001122 -0.000000104 0.000000493 19 6 0.000002785 -0.000000930 -0.000001746 20 6 0.000001570 -0.000000287 -0.000000055 21 6 0.000002313 -0.000000381 0.000000109 22 6 0.000002732 -0.000000541 -0.000000464 23 6 0.000002418 -0.000000575 -0.000001160 24 6 0.000001667 -0.000000528 -0.000001301 25 6 0.000001265 -0.000000369 -0.000000780 26 6 -0.000001336 0.000000254 0.000000196 27 6 -0.000001847 0.000000213 -0.000000441 28 6 -0.000002546 0.000000363 -0.000000434 29 6 -0.000002684 0.000000473 0.000000140 30 6 -0.000002221 0.000000516 0.000000804 31 6 -0.000001528 0.000000421 0.000000762 32 1 0.000000046 -0.000000341 -0.000001704 33 1 -0.000000481 0.000000242 0.000000507 34 1 -0.000000154 -0.000000060 -0.000000455 35 1 -0.000000674 0.000000389 0.000001381 36 1 0.000001830 0.000000006 0.000001558 37 1 0.000002556 -0.000000304 0.000000658 38 1 0.000003283 -0.000000611 -0.000000319 39 1 0.000001432 -0.000000602 -0.000001885 40 1 0.000000704 -0.000000287 -0.000000904 41 1 -0.000001684 0.000000111 -0.000000894 42 1 -0.000003222 0.000000568 0.000000126 43 1 -0.000002355 0.000000642 0.000001250 44 1 0.000000089 0.000000166 0.000000890 45 1 0.000000559 -0.000000063 0.000000218 46 1 -0.000001185 0.000000239 0.000000218 47 1 -0.000001213 0.000000429 0.000001196 48 1 -0.000001775 0.000000438 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000243 RMS 0.000000035 Search for a local minimum. Step number 87 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 87 DE= 2.73D-12 DEPred=-3.81D-12 R=-7.15D-01 Trust test=-7.15D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00223 0.00323 0.00376 0.00621 Eigenvalues --- 0.00838 0.00995 0.01166 0.01288 0.01653 Eigenvalues --- 0.01693 0.01821 0.01945 0.02047 0.02050 Eigenvalues --- 0.02097 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02218 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02406 Eigenvalues --- 0.02430 0.02596 0.03495 0.04276 0.04658 Eigenvalues --- 0.04909 0.05236 0.05405 0.05467 0.05617 Eigenvalues --- 0.05631 0.05911 0.06329 0.06926 0.07110 Eigenvalues --- 0.07530 0.08073 0.08548 0.09752 0.12583 Eigenvalues --- 0.15040 0.15675 0.15913 0.15927 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16106 0.16180 0.16467 0.17124 Eigenvalues --- 0.19381 0.19684 0.20080 0.21840 0.22065 Eigenvalues --- 0.22506 0.22929 0.23390 0.23782 0.23888 Eigenvalues --- 0.24254 0.24629 0.24873 0.24991 0.25051 Eigenvalues --- 0.25055 0.25304 0.25791 0.26015 0.28343 Eigenvalues --- 0.29446 0.29886 0.30998 0.31785 0.32161 Eigenvalues --- 0.33310 0.33722 0.34451 0.34530 0.34557 Eigenvalues --- 0.34608 0.34791 0.35042 0.35260 0.35398 Eigenvalues --- 0.35435 0.35467 0.35494 0.35538 0.35673 Eigenvalues --- 0.35944 0.36091 0.36144 0.36848 0.38637 Eigenvalues --- 0.40500 0.41514 0.41787 0.42351 0.43077 Eigenvalues --- 0.43705 0.44709 0.45303 0.45719 0.46021 Eigenvalues --- 0.46314 0.46676 0.47045 0.47181 0.47811 Eigenvalues --- 0.48013 0.48867 0.49749 0.51453 0.52416 Eigenvalues --- 0.52850 0.53562 0.55292 0.55434 0.60226 Eigenvalues --- 0.63494 0.68417 1.22682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.60090934D-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= 1.68009946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001686 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76185 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00002 -0.00002 -0.82821 D33 -2.95485 0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.913002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889989 8.119647 6.736499 2 9 0 -1.797683 10.945871 2.997540 3 9 0 2.390511 9.338961 -0.058561 4 8 0 1.183784 8.321252 4.467298 5 7 0 1.089594 11.288343 4.951497 6 7 0 2.380301 11.056151 5.306949 7 7 0 2.207958 12.979235 4.100053 8 7 0 -0.464178 7.306557 6.529531 9 7 0 3.547514 3.961807 12.095192 10 6 0 2.998409 12.101586 4.772880 11 6 0 1.013086 12.426437 4.230391 12 6 0 0.044733 10.325495 5.218949 13 6 0 0.056095 9.132836 4.226554 14 6 0 -1.258610 8.306154 4.409905 15 6 0 -1.273474 7.082553 3.494814 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156259 7.391112 8.101587 18 6 0 -0.861794 7.022199 7.818942 19 6 0 2.795912 4.484103 11.367613 20 6 0 0.073527 6.373563 8.739148 21 6 0 -0.236116 6.214710 10.099586 22 6 0 0.649548 5.596025 10.963728 23 6 0 1.879984 5.119892 10.482090 24 6 0 2.202349 5.275844 9.125379 25 6 0 1.306844 5.895409 8.269759 26 6 0 0.171273 9.633479 2.796606 27 6 0 1.243888 9.246871 1.991606 28 6 0 1.344324 9.730054 0.695735 29 6 0 0.411939 10.598506 0.148763 30 6 0 -0.658594 10.996626 0.942507 31 6 0 -0.756398 10.512122 2.236402 32 1 0 4.065643 12.236309 4.884315 33 1 0 0.076037 12.806611 3.845949 34 1 0 1.023087 7.875892 5.318508 35 1 0 -2.099676 8.957344 4.151949 36 1 0 -2.712869 7.262602 9.018675 37 1 0 -1.176799 6.588298 10.491736 38 1 0 0.400922 5.480830 12.013240 39 1 0 3.152187 4.908330 8.751783 40 1 0 1.554222 6.010524 7.220106 41 1 0 1.994661 8.573247 2.384645 42 1 0 0.525782 10.954943 -0.868327 43 1 0 -1.413913 11.680522 0.572676 44 1 0 -0.909043 10.855432 5.176006 45 1 0 0.183104 9.947467 6.234660 46 1 0 -0.412212 6.443209 3.702362 47 1 0 -2.183660 6.497908 3.645907 48 1 0 -1.231985 7.385325 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391099 3.503085 5.531108 3.007815 0.000000 6 N 6.200212 4.775048 5.633608 3.101022 1.358744 7 N 7.520340 4.625501 5.529828 4.783368 2.198820 8 N 2.566809 5.243835 7.462095 2.828107 4.556207 9 N 9.351186 12.653678 13.340396 9.098173 10.523872 10 C 7.374610 5.243091 5.598612 4.204423 2.082509 11 C 6.329535 3.407700 5.461220 4.115556 1.349483 12 C 3.972571 2.951952 5.859013 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834167 15 C 3.767918 3.930306 5.580559 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831757 4.135873 5.498195 19 C 8.184978 11.528820 12.421411 8.058351 9.506616 20 C 3.980181 7.574529 9.568787 4.824403 6.287588 21 C 4.688516 8.675335 10.947514 6.178697 7.348611 22 C 6.063535 9.903027 11.769936 7.065117 8.291143 23 C 6.766138 10.172795 11.365144 6.849170 8.322378 24 C 6.302846 9.257423 10.044356 5.657712 7.403355 25 C 4.991145 7.933571 9.077075 4.512047 6.335755 26 C 5.213997 2.374770 3.628187 2.353365 2.868004 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029291 4.539236 29 C 7.774686 3.621964 2.354609 4.942811 4.899118 30 C 6.842987 2.350162 3.612067 4.793342 4.383294 31 C 5.525126 1.360788 4.067702 3.679825 3.373714 32 H 8.292063 6.293151 5.969315 4.879210 3.124103 33 H 6.254616 2.773621 5.711968 4.661719 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432775 35 H 2.829528 2.319074 6.167317 3.359339 4.030419 36 H 2.444223 7.117451 10.618473 6.084380 6.870753 37 H 4.402483 8.691198 11.471731 6.698458 7.610599 38 H 6.755549 10.769558 12.828562 8.100747 9.168952 39 H 7.133149 9.698682 9.891047 5.820607 7.707207 40 H 4.943004 7.309103 8.047165 3.613121 5.763492 41 H 6.557758 4.515181 2.590805 2.249104 3.844428 42 H 8.805667 4.510377 2.596984 5.986500 5.856568 43 H 7.269893 2.562607 4.511652 5.762013 5.059192 44 H 3.720727 2.354479 6.370826 3.362180 2.057272 45 H 3.610633 3.924191 6.696832 2.601827 2.065474 46 H 4.260963 4.763431 5.512275 2.580577 5.224087 47 H 3.560997 4.511512 6.535878 3.916497 5.947019 48 H 4.658545 3.647246 4.817552 3.286352 5.186905 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862635 6.724726 0.000000 9 N 9.887990 12.125620 7.632667 0.000000 10 C 1.326734 1.359329 6.169897 10.962380 0.000000 11 C 2.214935 1.322987 5.803578 11.829133 2.083586 12 C 2.448771 3.601917 3.330255 10.002436 3.475296 13 C 3.204423 4.409229 2.984909 10.042162 4.215348 14 C 4.648532 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148753 10.341542 6.713653 16 C 4.973395 6.488397 1.307174 8.894328 6.195676 17 C 6.467062 8.141608 2.311201 7.761575 7.735597 18 C 5.752743 7.664189 1.378963 6.862529 7.069642 19 C 8.949648 11.195105 6.480854 1.169218 10.077577 20 C 6.247226 8.349365 2.458050 5.398906 7.556221 21 C 7.297572 9.366253 3.740245 4.834654 8.572704 22 C 8.050319 10.200513 4.881435 3.514127 9.282569 23 C 7.891234 10.129523 5.089138 2.593051 9.087905 24 C 6.929936 9.197617 4.239409 3.515103 8.134415 25 C 6.046801 8.269162 2.855915 4.836668 7.321624 26 C 3.633954 4.128092 4.444445 11.403095 4.241451 27 C 3.944164 4.393806 5.222554 11.632758 4.354679 28 C 4.908673 4.784603 6.570935 12.964349 4.998327 29 C 5.539925 4.950379 7.233167 14.021226 5.507408 30 C 5.318532 4.702973 6.698450 13.840607 5.409840 31 C 4.423020 4.283369 5.365817 12.594683 4.801947 32 H 2.100422 2.148954 6.894089 10.987838 1.081461 33 H 3.241646 2.153940 6.143617 12.582994 3.145874 34 H 3.457775 5.378909 2.000668 8.222909 4.696392 35 H 5.080276 5.893557 3.324582 10.951769 6.021817 36 H 7.355835 9.004847 3.354755 7.717033 8.605884 37 H 7.713410 9.651646 4.089351 5.638143 8.974075 38 H 8.942957 11.050338 5.844034 3.495024 10.149096 39 H 7.089315 9.363208 4.875243 3.497224 8.221816 40 H 5.459022 7.663226 2.496104 5.651276 6.721282 41 H 3.854009 4.732954 4.983018 10.861467 4.377254 42 H 6.448528 5.622479 8.307770 15.036211 6.265133 43 H 6.099118 5.219865 7.451019 14.729653 6.106357 44 H 3.298063 3.922233 3.824192 10.735833 4.121115 45 H 2.630115 4.224713 2.735019 9.027359 3.834446 46 H 5.626016 7.052878 2.956511 9.606060 6.692950 47 H 6.660810 7.842204 3.453379 10.519914 7.715253 48 H 5.891709 6.772225 4.156459 11.299702 6.749569 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429818 1.551583 0.000000 14 C 4.708456 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395306 2.910389 2.514891 1.500274 2.483938 17 C 7.098267 4.665251 4.789989 3.907889 4.700732 18 C 6.752678 4.300409 4.266446 3.664361 4.344100 19 C 10.825852 8.916104 8.950533 8.913862 9.235411 20 C 7.605849 5.292485 5.289367 4.924616 5.460780 21 C 8.636753 6.387335 6.564553 6.147528 6.741830 22 C 9.598151 7.465667 7.632217 7.344281 7.854455 23 C 9.655094 7.626736 7.652583 7.541517 7.913177 24 C 8.746784 6.739026 6.594034 6.587619 6.859214 25 C 7.684862 5.525036 5.328491 5.224148 5.555849 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895520 3.607928 2.533544 3.604943 3.644313 28 C 4.458026 4.743727 3.805638 4.753716 4.658001 29 C 4.512472 5.090792 4.347780 5.118881 5.137957 30 C 3.955889 4.385549 3.843104 4.429616 4.712994 31 C 3.282022 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112795 6.634671 7.549708 33 H 1.081845 2.835850 3.693491 4.727942 5.891461 34 H 4.678841 2.639629 1.925447 2.493356 3.038000 35 H 4.661550 2.758408 2.164188 1.094523 2.151575 36 H 7.967157 5.605676 5.842034 4.944152 5.711157 37 H 8.836509 6.577315 6.873661 6.320316 7.015023 38 H 10.449350 8.352247 8.607470 8.279324 8.827950 39 H 9.029987 7.175156 6.921701 7.060613 7.207597 40 H 7.098955 4.990206 4.577617 4.591206 4.798220 41 H 4.383759 3.860812 2.731997 3.841456 3.759701 42 H 5.329136 6.138610 5.431251 6.169268 6.104894 43 H 4.452594 5.054858 4.690676 5.112220 5.449764 44 H 2.656468 1.091955 2.190955 2.684758 4.146545 45 H 3.294124 1.092576 2.170771 2.846433 4.223283 46 H 6.173273 4.192967 2.779961 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337648 6.778673 27 C 4.872101 7.234412 6.583381 10.630252 7.426639 28 C 6.122748 8.518883 7.933443 11.979820 8.807806 29 C 6.565252 8.951560 8.558272 12.997379 9.579112 30 C 5.852584 8.154456 7.944980 12.768296 9.093752 31 C 4.508963 6.789750 6.584484 11.503692 7.752558 32 H 7.061919 8.516974 7.751040 10.185385 8.072702 33 H 5.515825 7.240250 7.079804 11.542846 8.082544 34 H 2.491919 4.253090 3.245571 7.158129 3.854793 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332193 9.902364 6.993502 42 H 7.629357 10.017664 9.636414 14.026527 10.653504 43 H 6.493649 8.696816 8.632101 13.639711 9.852286 44 H 3.085723 4.702774 4.656288 9.625826 5.809352 45 H 2.637748 3.936113 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060633 47 H 2.708764 4.544409 4.408677 9.406184 5.572384 48 H 3.437421 5.731245 5.398541 10.210169 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724440 27 C 8.782013 9.704684 9.461760 8.220610 7.116984 28 C 10.163063 11.090744 10.831125 9.572622 8.489508 29 C 10.892957 11.918253 11.787622 10.588482 9.427118 30 C 10.339115 11.458734 11.488430 10.386132 9.141880 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053388 9.629244 9.314268 8.361014 7.699299 33 H 9.091676 10.148115 10.313983 9.439599 8.297571 34 H 5.215728 6.099658 5.915436 4.758485 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370148 9.180079 8.803830 7.506897 6.502190 42 H 11.972694 12.989644 12.834081 11.616247 10.474423 43 H 11.046461 12.216912 12.332400 11.280336 10.005754 44 H 6.799321 7.974227 8.296362 7.510666 6.251662 45 H 5.389515 6.443346 6.650229 5.853005 4.671573 46 H 6.403726 7.387320 7.278053 6.132519 4.910841 47 H 6.747081 7.898796 8.071278 7.124264 5.824658 48 H 7.806997 8.905295 8.910976 7.801741 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128292 5.026611 5.588479 6.201404 6.276391 33 H 3.343494 4.180217 4.582314 4.319461 3.499386 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991281 4.940003 5.002712 4.066437 36 H 7.256271 8.304996 9.582300 9.978378 9.131674 37 H 8.384834 9.229299 10.591899 11.206380 10.530416 38 H 10.111556 10.739032 12.125668 12.921166 12.414012 39 H 8.165600 8.256182 9.561240 10.672349 10.610098 40 H 5.882661 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884751 4.166891 5.139743 5.204246 4.243250 45 H 3.452382 4.429403 5.663514 6.124897 5.460410 46 H 3.367294 3.678297 4.788379 5.529356 5.330207 47 H 4.012335 4.694848 5.621117 5.981810 5.465589 48 H 2.673332 3.130686 3.898246 4.278013 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765098 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334689 5.232334 0.000000 35 H 2.809102 7.021334 4.432180 3.504574 0.000000 36 H 7.770868 9.369040 8.079054 5.293838 5.189718 37 H 9.150064 9.530288 9.187138 5.767120 6.830591 38 H 11.056213 10.482759 10.976213 7.137425 8.952040 39 H 9.440854 8.336125 9.793506 5.012671 8.070628 40 H 7.102159 7.107992 7.730250 2.716206 5.607878 41 H 3.368908 4.894419 4.872155 3.168251 4.475990 42 H 3.388129 6.874984 5.084814 6.928549 6.007213 43 H 2.136695 6.994617 3.768599 6.552640 4.549414 44 H 2.963516 5.171016 2.558619 3.554024 2.463541 45 H 4.145789 4.704927 3.727212 2.415849 3.244859 46 H 4.338612 7.416752 6.383720 2.593182 3.061133 47 H 4.487505 8.574188 6.704176 3.870357 2.512361 48 H 3.169655 7.585868 5.750035 3.685235 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928780 10.237816 7.437199 5.490284 42 H 11.039703 12.288914 13.997009 11.662163 9.535602 43 H 9.619781 11.152341 13.138352 11.558963 9.227514 44 H 5.561324 6.821812 8.794891 8.040385 5.806819 45 H 4.831759 5.590711 7.306864 6.367438 4.283759 46 H 5.850438 6.833831 8.405835 6.368473 4.053222 47 H 5.452657 6.920067 8.816279 7.554336 5.194633 48 H 6.739176 8.085938 9.891295 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629423 6.213097 4.703861 0.000000 45 H 4.471335 7.182260 6.132863 1.771421 0.000000 46 H 3.473684 6.490513 6.182861 4.678266 4.364260 47 H 4.832824 6.898155 6.074269 4.791019 4.919622 48 H 3.438908 5.178075 4.689219 4.427453 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418586 0.0696896 0.0645943 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 3124.7383685700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000007 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2479 533. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000664 0.000000256 0.000001734 2 9 -0.000001065 0.000000505 0.000001391 3 9 -0.000002971 0.000000303 -0.000001038 4 8 -0.000000560 0.000000009 -0.000000502 5 7 0.000000140 0.000000008 -0.000000259 6 7 0.000000259 -0.000000204 -0.000000732 7 7 -0.000000545 -0.000000013 -0.000000616 8 7 0.000000475 -0.000000037 0.000000356 9 7 0.000003159 -0.000001016 -0.000002193 10 6 -0.000000009 -0.000000367 -0.000001188 11 6 -0.000000241 0.000000171 -0.000000063 12 6 -0.000000005 0.000000050 0.000000321 13 6 -0.000000596 0.000000088 0.000000233 14 6 -0.000000629 0.000000272 0.000000851 15 6 -0.000001228 0.000000341 0.000000736 16 6 0.000000079 0.000000155 0.000000879 17 6 0.000001349 0.000000003 0.000001244 18 6 0.000001150 -0.000000093 0.000000545 19 6 0.000002843 -0.000000693 -0.000001706 20 6 0.000001581 -0.000000264 -0.000000056 21 6 0.000002302 -0.000000367 0.000000083 22 6 0.000002700 -0.000000544 -0.000000428 23 6 0.000002397 -0.000000679 -0.000001181 24 6 0.000001674 -0.000000545 -0.000001346 25 6 0.000001272 -0.000000353 -0.000000772 26 6 -0.000001359 0.000000279 0.000000189 27 6 -0.000001810 0.000000236 -0.000000439 28 6 -0.000002438 0.000000303 -0.000000440 29 6 -0.000002724 0.000000499 0.000000155 30 6 -0.000002224 0.000000534 0.000000747 31 6 -0.000001588 0.000000403 0.000000809 32 1 0.000000104 -0.000000340 -0.000001712 33 1 -0.000000395 0.000000103 0.000000565 34 1 -0.000000141 -0.000000055 -0.000000428 35 1 -0.000000669 0.000000365 0.000001380 36 1 0.000001816 -0.000000014 0.000001559 37 1 0.000002564 -0.000000314 0.000000648 38 1 0.000003280 -0.000000617 -0.000000318 39 1 0.000001425 -0.000000603 -0.000001884 40 1 0.000000703 -0.000000299 -0.000000897 41 1 -0.000001688 0.000000112 -0.000000916 42 1 -0.000003221 0.000000566 0.000000115 43 1 -0.000002353 0.000000635 0.000001256 44 1 0.000000103 0.000000146 0.000000920 45 1 0.000000589 -0.000000052 0.000000223 46 1 -0.000001184 0.000000243 0.000000216 47 1 -0.000001207 0.000000436 0.000001196 48 1 -0.000001779 0.000000448 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000277 RMS 0.000000039 Search for a local minimum. Step number 88 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 88 DE= -1.82D-12 DEPred=-4.91D-12 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00324 0.00374 0.00619 Eigenvalues --- 0.00838 0.00990 0.01166 0.01288 0.01654 Eigenvalues --- 0.01694 0.01821 0.01944 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02405 Eigenvalues --- 0.02435 0.02602 0.03484 0.04261 0.04655 Eigenvalues --- 0.04912 0.05237 0.05420 0.05464 0.05617 Eigenvalues --- 0.05631 0.05908 0.06273 0.06941 0.07114 Eigenvalues --- 0.07531 0.08062 0.08556 0.09754 0.12578 Eigenvalues --- 0.15038 0.15679 0.15910 0.15925 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16107 0.16178 0.16470 0.17123 Eigenvalues --- 0.19386 0.19685 0.20023 0.21817 0.22069 Eigenvalues --- 0.22506 0.22930 0.23394 0.23781 0.23920 Eigenvalues --- 0.24256 0.24630 0.24872 0.24990 0.25050 Eigenvalues --- 0.25055 0.25310 0.25793 0.25995 0.28347 Eigenvalues --- 0.29439 0.29880 0.31012 0.31789 0.32147 Eigenvalues --- 0.33298 0.33717 0.34451 0.34530 0.34557 Eigenvalues --- 0.34608 0.34793 0.35043 0.35260 0.35398 Eigenvalues --- 0.35434 0.35467 0.35494 0.35538 0.35669 Eigenvalues --- 0.35945 0.36100 0.36144 0.36851 0.38659 Eigenvalues --- 0.40504 0.41513 0.41788 0.42351 0.43078 Eigenvalues --- 0.43732 0.44724 0.45306 0.45723 0.45994 Eigenvalues --- 0.46321 0.46676 0.47047 0.47182 0.47808 Eigenvalues --- 0.48014 0.48862 0.49760 0.51438 0.52419 Eigenvalues --- 0.52865 0.53627 0.55281 0.55430 0.60203 Eigenvalues --- 0.63538 0.68396 1.22680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.97747345D-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= 1.73948683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001851 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 -0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00002 0.00002 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23785 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.906693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889983 8.119657 6.736501 2 9 0 -1.797666 10.945881 2.997551 3 9 0 2.390511 9.338951 -0.058563 4 8 0 1.183791 8.321247 4.467300 5 7 0 1.089591 11.288351 4.951490 6 7 0 2.380309 11.056166 5.306908 7 7 0 2.207919 12.979261 4.100035 8 7 0 -0.464175 7.306555 6.529533 9 7 0 3.547499 3.961786 12.095196 10 6 0 2.998394 12.101612 4.772833 11 6 0 1.013055 12.426451 4.230397 12 6 0 0.044744 10.325491 5.218954 13 6 0 0.056104 9.132834 4.226557 14 6 0 -1.258603 8.306154 4.409906 15 6 0 -1.273468 7.082552 3.494816 16 6 0 -1.413320 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022199 7.818945 19 6 0 2.795901 4.484088 11.367617 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236119 6.214708 10.099589 22 6 0 0.649541 5.596019 10.963732 23 6 0 1.879976 5.119881 10.482094 24 6 0 2.202342 5.275831 9.125383 25 6 0 1.306840 5.895400 8.269762 26 6 0 0.171281 9.633478 2.796610 27 6 0 1.243893 9.246865 1.991606 28 6 0 1.344328 9.730048 0.695736 29 6 0 0.411946 10.598505 0.148766 30 6 0 -0.658583 10.996630 0.942514 31 6 0 -0.756386 10.512126 2.236409 32 1 0 4.065630 12.236343 4.884244 33 1 0 0.075993 12.806619 3.845981 34 1 0 1.023093 7.875886 5.318510 35 1 0 -2.099667 8.957345 4.151950 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176801 6.588300 10.491738 38 1 0 0.400915 5.480826 12.013243 39 1 0 3.152178 4.908312 8.751787 40 1 0 1.554219 6.010513 7.220110 41 1 0 1.994664 8.573237 2.384643 42 1 0 0.525788 10.954942 -0.868323 43 1 0 -1.413899 11.680530 0.572686 44 1 0 -0.909037 10.855419 5.176025 45 1 0 0.183132 9.947462 6.234663 46 1 0 -0.412207 6.443207 3.702366 47 1 0 -2.183655 6.497909 3.645908 48 1 0 -1.231976 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503058 5.531111 3.007827 0.000000 6 N 6.200225 4.775015 5.633579 3.101029 1.358744 7 N 7.520326 4.625453 5.529840 4.783389 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556217 9 N 9.351185 12.653676 13.340404 9.098177 10.523897 10 C 7.374615 5.243046 5.598590 4.204437 2.082508 11 C 6.329513 3.407660 5.461247 4.115577 1.349483 12 C 3.972565 2.951947 5.859016 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860880 2.443115 3.834166 15 C 3.767921 3.930314 5.580554 2.918597 5.039315 16 C 1.742633 4.195912 7.168958 2.970486 4.317482 17 C 1.712480 6.230260 9.542286 5.022859 5.970517 18 C 2.547479 6.286253 8.831758 4.135875 5.498204 19 C 8.184978 11.528818 12.421418 8.058354 9.506639 20 C 3.980181 7.574527 9.568790 4.824406 6.287603 21 C 4.688515 8.675331 10.947517 6.178700 7.348625 22 C 6.063535 9.903024 11.769940 7.065119 8.291160 23 C 6.766138 10.172793 11.365150 6.849173 8.322399 24 C 6.302846 9.257422 10.044363 5.657716 7.403377 25 C 4.991145 7.933570 9.077080 4.512050 6.335775 26 C 5.213994 2.374770 3.628187 2.353366 2.867997 27 C 6.393242 3.626246 2.350831 2.643755 3.598942 28 C 7.550734 4.080285 1.347747 4.029291 4.539234 29 C 7.774681 3.621964 2.354609 4.942811 4.899107 30 C 6.842982 2.350162 3.612067 4.793342 4.383275 31 C 5.525122 1.360788 4.067702 3.679825 3.373696 32 H 8.292075 6.293103 5.969275 4.879223 3.124103 33 H 6.254577 2.773585 5.712020 4.661740 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432790 35 H 2.829528 2.319077 6.167312 3.359339 4.030412 36 H 2.444223 7.117446 10.618472 6.084381 6.870755 37 H 4.402483 8.691193 11.471733 6.698459 7.610609 38 H 6.755549 10.769554 12.828567 8.100750 9.168968 39 H 7.133149 9.698682 9.891055 5.820611 7.707232 40 H 4.943004 7.309103 8.047171 3.613125 5.763514 41 H 6.557756 4.515181 2.590805 2.249105 3.844438 42 H 8.805662 4.510377 2.596984 5.986500 5.856557 43 H 7.269887 2.562607 4.511652 5.762013 5.059170 44 H 3.720702 2.354484 6.370840 3.362179 2.057270 45 H 3.610643 3.924194 6.696828 2.601820 2.065475 46 H 4.260966 4.763437 5.512272 2.580575 5.224092 47 H 3.561002 4.511520 6.535872 3.916496 5.947018 48 H 4.658548 3.647257 4.817544 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862663 6.724741 0.000000 9 N 9.888044 12.125672 7.632667 0.000000 10 C 1.326734 1.359330 6.169924 10.962449 0.000000 11 C 2.214936 1.322987 5.803583 11.829160 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204418 4.409231 2.984910 10.042164 4.215345 14 C 4.648533 5.826725 2.474496 10.051658 5.714827 15 C 5.694152 6.874411 3.148752 10.341539 6.713650 16 C 4.973411 6.488397 1.307174 8.894328 6.195688 17 C 6.467089 8.141609 2.311201 7.761574 7.735618 18 C 5.752777 7.664203 1.378963 6.862529 7.069673 19 C 8.949699 11.195152 6.480854 1.169218 10.077641 20 C 6.247268 8.349391 2.458050 5.398906 7.556264 21 C 7.297616 9.366277 3.740245 4.834654 8.572750 22 C 8.050367 10.200546 4.881435 3.514127 9.282622 23 C 7.891284 10.129565 5.089138 2.593051 9.087964 24 C 6.929985 9.197662 4.239409 3.515103 8.134474 25 C 6.046846 8.269199 2.855915 4.836668 7.321676 26 C 3.633929 4.128083 4.444445 11.403098 4.241428 27 C 3.944140 4.393814 5.222555 11.632763 4.354662 28 C 4.908641 4.784603 6.570936 12.964355 4.998297 29 C 5.539886 4.950358 7.233167 14.021231 5.507362 30 C 5.318491 4.702935 6.698450 13.840610 5.409789 31 C 4.422985 4.283335 5.365817 12.594684 4.801905 32 H 2.100421 2.148954 6.894123 10.987929 1.081461 33 H 3.241646 2.153940 6.143610 12.583004 3.145874 34 H 3.457796 5.378934 2.000671 8.222912 4.696418 35 H 5.080272 5.893539 3.324582 10.951769 6.021805 36 H 7.355863 9.004846 3.354755 7.717033 8.605906 37 H 7.713451 9.651662 4.089351 5.638143 8.974115 38 H 8.943005 11.050369 5.844034 3.495024 10.149150 39 H 7.089364 9.363260 4.875243 3.497223 8.221879 40 H 5.459064 7.663265 2.496104 5.651276 6.721331 41 H 3.853997 4.732979 4.983020 10.861474 4.377254 42 H 6.448486 5.622456 8.307770 15.036216 6.265084 43 H 6.099075 5.219814 7.451018 14.729655 6.106299 44 H 3.298064 3.922228 3.824176 10.735819 4.121114 45 H 2.630122 4.224714 2.735023 9.027355 3.834451 46 H 5.626019 7.052886 2.956509 9.606057 6.692955 47 H 6.660811 7.842199 3.453377 10.519910 7.715250 48 H 5.891698 6.772218 4.156457 11.299699 6.749556 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708450 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910387 2.514891 1.500274 2.483938 17 C 7.098256 4.665247 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825875 8.916104 8.950534 8.913861 9.235408 20 C 7.605858 5.292483 5.289367 4.924616 5.460779 21 C 8.636758 6.387332 6.564553 6.147528 6.741829 22 C 9.598163 7.465665 7.632218 7.344281 7.854453 23 C 9.655114 7.626735 7.652584 7.541517 7.913174 24 C 8.746808 6.739027 6.594036 6.587619 6.859211 25 C 7.684882 5.525036 5.328492 5.224148 5.555846 26 C 3.250388 2.522428 1.519427 2.531617 3.013639 27 C 3.895540 3.607931 2.533545 3.604940 3.644310 28 C 4.458044 4.743730 3.805638 4.753713 4.657998 29 C 4.512474 5.090793 4.347780 5.118879 5.137956 30 C 3.955873 4.385549 3.843104 4.429616 4.712997 31 C 3.282004 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112790 6.634670 7.549705 33 H 1.081845 2.835848 3.693498 4.727933 5.891461 34 H 4.678860 2.639629 1.925447 2.493356 3.037997 35 H 4.661533 2.758409 2.164188 1.094523 2.151576 36 H 7.967142 5.605670 5.842033 4.944152 5.711159 37 H 8.836508 6.577311 6.873660 6.320316 7.015023 38 H 10.449359 8.352245 8.607470 8.279324 8.827948 39 H 9.030018 7.175157 6.921703 7.060613 7.207594 40 H 7.098979 4.990207 4.577619 4.591206 4.798217 41 H 4.383790 3.860815 2.731997 3.841454 3.759695 42 H 5.329138 6.138612 5.431250 6.169265 6.104892 43 H 4.452567 5.054857 4.690676 5.112220 5.449768 44 H 2.656462 1.091955 2.190955 2.684751 4.146540 45 H 3.294122 1.092576 2.170771 2.846442 4.223287 46 H 6.173281 4.192967 2.779961 2.165080 1.092524 47 H 6.760784 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630256 7.426641 28 C 6.122746 8.518882 7.933443 11.979825 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852582 8.154453 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061936 8.517005 7.751081 10.185470 8.072760 33 H 5.515807 7.240220 7.079788 11.542852 8.082536 34 H 2.491921 4.253092 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902370 6.993506 42 H 7.629355 10.017661 9.636413 14.026532 10.653505 43 H 6.493648 8.696812 8.632099 13.639712 9.852285 44 H 3.085705 4.702750 4.656268 9.625811 5.809334 45 H 2.637757 3.936120 3.486973 7.938655 4.365462 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544411 4.408677 9.406181 5.572382 48 H 3.437421 5.731246 5.398540 10.210167 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947809 6.724442 27 C 8.782015 9.704687 9.461764 8.220615 7.116988 28 C 10.163064 11.090747 10.831129 9.572627 8.489512 29 C 10.892958 11.918254 11.787625 10.588486 9.427121 30 C 10.339114 11.458734 11.488431 10.386134 9.141882 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053450 9.629316 9.314346 8.361090 7.699365 33 H 9.091662 10.148108 10.313986 9.439609 8.297577 34 H 5.215730 6.099661 5.915439 4.758487 3.565491 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803836 7.506903 6.502195 42 H 11.972694 12.989645 12.834085 11.616251 10.474426 43 H 11.046459 12.216910 12.332401 11.280337 10.005755 44 H 6.799301 7.974208 8.296346 7.510653 6.251649 45 H 5.389515 6.443344 6.650225 5.853000 4.671569 46 H 6.403724 7.387318 7.278050 6.132516 4.910838 47 H 6.747080 7.898794 8.071276 7.124261 5.824655 48 H 7.806996 8.905294 8.910974 7.801738 6.526028 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128262 5.026583 5.588434 6.201344 6.276330 33 H 3.343513 4.180256 4.582358 4.319494 3.499397 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002707 4.066434 36 H 7.256269 8.304994 9.582298 9.978375 9.131670 37 H 8.384834 9.229299 10.591900 11.206379 10.530414 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165603 8.256188 9.561246 10.672354 10.610102 40 H 5.882664 6.156908 7.513085 8.506371 8.316614 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884760 4.166902 5.139757 5.204260 4.243263 45 H 3.452381 4.429400 5.663511 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330211 47 H 4.012335 4.694843 5.621112 5.981808 5.465590 48 H 2.673332 3.130680 3.898241 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765049 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334717 5.232348 0.000000 35 H 2.809100 7.021323 4.432158 3.504575 0.000000 36 H 7.770864 9.369075 8.079019 5.293840 5.189718 37 H 9.150061 9.530345 9.187115 5.767123 6.830591 38 H 11.056211 10.482832 10.976201 7.137428 8.952040 39 H 9.440856 8.336206 9.793524 5.012674 8.070629 40 H 7.102161 7.108053 7.730262 2.716209 5.607879 41 H 3.368908 4.894410 4.872199 3.168252 4.475986 42 H 3.388129 6.874918 5.084849 6.928549 6.007208 43 H 2.136695 6.994548 3.768596 6.552640 4.549412 44 H 2.963527 5.171016 2.558610 3.554018 2.463537 45 H 4.145790 4.704934 3.727206 2.415844 3.244873 46 H 4.338616 7.416757 6.383728 2.593179 3.061133 47 H 4.487508 8.574186 6.704168 3.870355 2.512361 48 H 3.169660 7.585852 5.750039 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437206 5.490290 42 H 11.039700 12.288912 13.997010 11.662169 9.535606 43 H 9.619776 11.152337 13.138350 11.558966 9.227517 44 H 5.561298 6.821789 8.794872 8.040375 5.806808 45 H 4.831766 5.590713 7.306863 6.367432 4.283755 46 H 5.850439 6.833830 8.405833 6.368469 4.053218 47 H 5.452659 6.920066 8.816278 7.554332 5.194629 48 H 6.739178 8.085938 9.891294 8.070151 5.696592 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629432 6.213113 4.703874 0.000000 45 H 4.471330 7.182259 6.132864 1.771421 0.000000 46 H 3.473679 6.490515 6.182867 4.678261 4.364260 47 H 4.832817 6.898152 6.074272 4.791013 4.919629 48 H 3.438899 5.178074 4.689225 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418593 0.0696895 0.0645943 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 3124.7385929188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000007 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3428 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2263 2109. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000651 0.000000179 0.000001721 2 9 -0.000001152 0.000000401 0.000001397 3 9 -0.000002926 0.000000287 -0.000001074 4 8 -0.000000575 0.000000013 -0.000000475 5 7 -0.000000088 -0.000000148 -0.000000016 6 7 0.000000018 -0.000000183 -0.000001056 7 7 0.000000027 -0.000000154 -0.000000603 8 7 0.000000419 0.000000009 0.000000296 9 7 0.000003180 -0.000000864 -0.000002184 10 6 0.000000022 -0.000000026 -0.000001101 11 6 -0.000000289 -0.000000055 0.000000052 12 6 0.000000140 0.000000072 0.000000312 13 6 -0.000000644 0.000000190 0.000000168 14 6 -0.000000558 0.000000262 0.000000871 15 6 -0.000001247 0.000000368 0.000000773 16 6 0.000000229 0.000000133 0.000000937 17 6 0.000001322 0.000000039 0.000001294 18 6 0.000001130 -0.000000103 0.000000483 19 6 0.000002782 -0.000000974 -0.000001753 20 6 0.000001569 -0.000000289 -0.000000059 21 6 0.000002313 -0.000000384 0.000000116 22 6 0.000002734 -0.000000536 -0.000000471 23 6 0.000002423 -0.000000560 -0.000001152 24 6 0.000001665 -0.000000525 -0.000001296 25 6 0.000001262 -0.000000367 -0.000000782 26 6 -0.000001326 0.000000249 0.000000204 27 6 -0.000001849 0.000000208 -0.000000441 28 6 -0.000002552 0.000000369 -0.000000439 29 6 -0.000002677 0.000000466 0.000000139 30 6 -0.000002221 0.000000517 0.000000808 31 6 -0.000001515 0.000000430 0.000000756 32 1 0.000000043 -0.000000339 -0.000001707 33 1 -0.000000479 0.000000253 0.000000500 34 1 -0.000000151 -0.000000067 -0.000000453 35 1 -0.000000681 0.000000394 0.000001379 36 1 0.000001830 0.000000009 0.000001557 37 1 0.000002558 -0.000000305 0.000000659 38 1 0.000003283 -0.000000611 -0.000000318 39 1 0.000001432 -0.000000601 -0.000001886 40 1 0.000000704 -0.000000285 -0.000000907 41 1 -0.000001684 0.000000112 -0.000000890 42 1 -0.000003221 0.000000568 0.000000128 43 1 -0.000002355 0.000000642 0.000001251 44 1 0.000000073 0.000000164 0.000000888 45 1 0.000000560 -0.000000062 0.000000212 46 1 -0.000001185 0.000000239 0.000000219 47 1 -0.000001215 0.000000427 0.000001196 48 1 -0.000001776 0.000000439 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000309 RMS 0.000000044 Search for a local minimum. Step number 89 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 89 DE= -2.73D-12 DEPred=-5.91D-12 R= 4.62D-01 Trust test= 4.62D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00224 0.00323 0.00377 0.00621 Eigenvalues --- 0.00839 0.00993 0.01166 0.01288 0.01653 Eigenvalues --- 0.01693 0.01821 0.01945 0.02047 0.02050 Eigenvalues --- 0.02097 0.02121 0.02130 0.02156 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02406 Eigenvalues --- 0.02430 0.02597 0.03498 0.04279 0.04659 Eigenvalues --- 0.04910 0.05235 0.05403 0.05467 0.05617 Eigenvalues --- 0.05631 0.05912 0.06335 0.06927 0.07111 Eigenvalues --- 0.07532 0.08074 0.08550 0.09754 0.12584 Eigenvalues --- 0.15033 0.15674 0.15913 0.15928 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16107 0.16180 0.16468 0.17121 Eigenvalues --- 0.19381 0.19694 0.20081 0.21838 0.22064 Eigenvalues --- 0.22506 0.22930 0.23388 0.23784 0.23889 Eigenvalues --- 0.24256 0.24627 0.24873 0.24991 0.25051 Eigenvalues --- 0.25056 0.25306 0.25793 0.26018 0.28356 Eigenvalues --- 0.29447 0.29891 0.30998 0.31779 0.32170 Eigenvalues --- 0.33313 0.33723 0.34451 0.34531 0.34557 Eigenvalues --- 0.34608 0.34792 0.35043 0.35260 0.35398 Eigenvalues --- 0.35435 0.35467 0.35494 0.35538 0.35674 Eigenvalues --- 0.35944 0.36094 0.36146 0.36852 0.38634 Eigenvalues --- 0.40497 0.41515 0.41790 0.42352 0.43072 Eigenvalues --- 0.43707 0.44707 0.45302 0.45721 0.46022 Eigenvalues --- 0.46317 0.46676 0.47046 0.47181 0.47811 Eigenvalues --- 0.48014 0.48866 0.49744 0.51456 0.52415 Eigenvalues --- 0.52862 0.53584 0.55310 0.55433 0.60266 Eigenvalues --- 0.63487 0.68434 1.22682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.50709237D-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= 1.66984463D-03 Skip linear search -- no minimum in search direction. 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00002 -0.00002 -0.82821 D33 -2.95485 0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00002 -0.00002 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.248667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.119645 6.736498 2 9 0 -1.797685 10.945870 2.997539 3 9 0 2.390511 9.338962 -0.058561 4 8 0 1.183783 8.321253 4.467298 5 7 0 1.089594 11.288343 4.951498 6 7 0 2.380301 11.056149 5.306953 7 7 0 2.207962 12.979233 4.100055 8 7 0 -0.464178 7.306558 6.529531 9 7 0 3.547516 3.961809 12.095192 10 6 0 2.998411 12.101584 4.772885 11 6 0 1.013089 12.426435 4.230391 12 6 0 0.044732 10.325495 5.218948 13 6 0 0.056094 9.132837 4.226553 14 6 0 -1.258611 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156259 7.391111 8.101587 18 6 0 -0.861794 7.022199 7.818942 19 6 0 2.795913 4.484105 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236115 6.214711 10.099586 22 6 0 0.649549 5.596026 10.963728 23 6 0 1.879985 5.119893 10.482089 24 6 0 2.202349 5.275845 9.125379 25 6 0 1.306844 5.895410 8.269758 26 6 0 0.171272 9.633479 2.796606 27 6 0 1.243887 9.246871 1.991606 28 6 0 1.344323 9.730055 0.695735 29 6 0 0.411938 10.598506 0.148762 30 6 0 -0.658595 10.996625 0.942507 31 6 0 -0.756399 10.512122 2.236402 32 1 0 4.065645 12.236305 4.884323 33 1 0 0.076041 12.806610 3.845946 34 1 0 1.023086 7.875893 5.318508 35 1 0 -2.099676 8.957344 4.151949 36 1 0 -2.712869 7.262601 9.018675 37 1 0 -1.176798 6.588299 10.491736 38 1 0 0.400923 5.480833 12.013240 39 1 0 3.152187 4.908330 8.751782 40 1 0 1.554222 6.010524 7.220106 41 1 0 1.994661 8.573248 2.384645 42 1 0 0.525782 10.954943 -0.868327 43 1 0 -1.413914 11.680521 0.572676 44 1 0 -0.909043 10.855433 5.176004 45 1 0 0.183101 9.947468 6.234660 46 1 0 -0.412213 6.443209 3.702361 47 1 0 -2.183661 6.497908 3.645906 48 1 0 -1.231985 7.385325 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391100 3.503088 5.531108 3.007814 0.000000 6 N 6.200211 4.775051 5.633611 3.101021 1.358744 7 N 7.520341 4.625506 5.529827 4.783366 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556205 9 N 9.351186 12.653678 13.340395 9.098173 10.523869 10 C 7.374610 5.243096 5.598615 4.204421 2.082509 11 C 6.329537 3.407704 5.461217 4.115554 1.349483 12 C 3.972571 2.951952 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767917 3.930305 5.580559 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230264 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135873 5.498194 19 C 8.184978 11.528820 12.421410 8.058350 9.506613 20 C 3.980181 7.574529 9.568786 4.824403 6.287586 21 C 4.688516 8.675335 10.947513 6.178697 7.348608 22 C 6.063535 9.903027 11.769935 7.065116 8.291140 23 C 6.766138 10.172795 11.365144 6.849169 8.322375 24 C 6.302846 9.257423 10.044355 5.657712 7.403353 25 C 4.991145 7.933571 9.077075 4.512046 6.335753 26 C 5.213997 2.374770 3.628187 2.353365 2.868004 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029290 4.539237 29 C 7.774686 3.621964 2.354609 4.942810 4.899119 30 C 6.842987 2.350162 3.612067 4.793342 4.383296 31 C 5.525126 1.360788 4.067702 3.679825 3.373716 32 H 8.292062 6.293155 5.969319 4.879209 3.124103 33 H 6.254620 2.773625 5.711963 4.661716 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432773 35 H 2.829528 2.319073 6.167318 3.359339 4.030420 36 H 2.444223 7.117451 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471730 6.698457 7.610596 38 H 6.755549 10.769558 12.828561 8.100746 9.168949 39 H 7.133149 9.698682 9.891046 5.820607 7.707205 40 H 4.943004 7.309103 8.047165 3.613121 5.763491 41 H 6.557758 4.515181 2.590805 2.249103 3.844427 42 H 8.805667 4.510377 2.596984 5.986500 5.856570 43 H 7.269893 2.562607 4.511652 5.762013 5.059194 44 H 3.720729 2.354479 6.370825 3.362180 2.057272 45 H 3.610632 3.924191 6.696833 2.601828 2.065473 46 H 4.260963 4.763430 5.512275 2.580577 5.224087 47 H 3.560996 4.511511 6.535879 3.916497 5.947019 48 H 4.658545 3.647245 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862632 6.724725 0.000000 9 N 9.887984 12.125615 7.632667 0.000000 10 C 1.326734 1.359329 6.169894 10.962373 0.000000 11 C 2.214935 1.322987 5.803577 11.829129 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204423 4.409229 2.984909 10.042162 4.215348 14 C 4.648531 5.826731 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341542 6.713653 16 C 4.973394 6.488397 1.307174 8.894327 6.195675 17 C 6.467059 8.141608 2.311201 7.761575 7.735595 18 C 5.752740 7.664187 1.378963 6.862529 7.069639 19 C 8.949642 11.195100 6.480854 1.169218 10.077570 20 C 6.247221 8.349363 2.458050 5.398906 7.556216 21 C 7.297567 9.366249 3.740245 4.834654 8.572699 22 C 8.050313 10.200509 4.881435 3.514127 9.282562 23 C 7.891228 10.129518 5.089138 2.593051 9.087898 24 C 6.929932 9.197613 4.239409 3.515103 8.134410 25 C 6.046797 8.269158 2.855915 4.836668 7.321620 26 C 3.633956 4.128093 4.444445 11.403094 4.241454 27 C 3.944166 4.393805 5.222554 11.632757 4.354681 28 C 4.908677 4.784603 6.570935 12.964348 4.998330 29 C 5.539929 4.950382 7.233167 14.021225 5.507412 30 C 5.318536 4.702977 6.698450 13.840607 5.409845 31 C 4.423024 4.283372 5.365817 12.594682 4.801951 32 H 2.100422 2.148954 6.894086 10.987828 1.081461 33 H 3.241646 2.153940 6.143618 12.582992 3.145874 34 H 3.457773 5.378906 2.000668 8.222909 4.696389 35 H 5.080277 5.893559 3.324582 10.951769 6.021818 36 H 7.355832 9.004847 3.354755 7.717033 8.605882 37 H 7.713404 9.651643 4.089351 5.638143 8.974070 38 H 8.942951 11.050334 5.844034 3.495024 10.149090 39 H 7.089311 9.363204 4.875243 3.497224 8.221810 40 H 5.459019 7.663223 2.496104 5.651276 6.721278 41 H 3.854010 4.732951 4.983018 10.861466 4.377254 42 H 6.448532 5.622482 8.307769 15.036210 6.265138 43 H 6.099122 5.219870 7.451018 14.729653 6.106362 44 H 3.298063 3.922233 3.824193 10.735834 4.121115 45 H 2.630114 4.224713 2.735018 9.027359 3.834445 46 H 5.626016 7.052877 2.956512 9.606061 6.692949 47 H 6.660809 7.842205 3.453379 10.519915 7.715253 48 H 5.891710 6.772226 4.156459 11.299702 6.749570 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708457 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395307 2.910389 2.514892 1.500274 2.483938 17 C 7.098269 4.665252 4.789990 3.907889 4.700731 18 C 6.752678 4.300409 4.266446 3.664361 4.344100 19 C 10.825849 8.916104 8.950533 8.913862 9.235411 20 C 7.605848 5.292485 5.289367 4.924616 5.460780 21 C 8.636751 6.387334 6.564553 6.147528 6.741831 22 C 9.598149 7.465666 7.632217 7.344281 7.854455 23 C 9.655092 7.626736 7.652583 7.541517 7.913177 24 C 8.746782 6.739026 6.594034 6.587619 6.859214 25 C 7.684860 5.525036 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895518 3.607928 2.533544 3.604943 3.644313 28 C 4.458024 4.743727 3.805638 4.753716 4.658001 29 C 4.512472 5.090792 4.347780 5.118881 5.137957 30 C 3.955890 4.385549 3.843104 4.429616 4.712994 31 C 3.282024 3.093901 2.554071 3.137296 3.689568 32 H 3.127599 4.464405 5.112795 6.634671 7.549709 33 H 1.081845 2.835850 3.693490 4.727943 5.891461 34 H 4.678839 2.639629 1.925447 2.493356 3.038000 35 H 4.661551 2.758407 2.164188 1.094523 2.151575 36 H 7.967158 5.605676 5.842035 4.944152 5.711157 37 H 8.836508 6.577314 6.873660 6.320316 7.015024 38 H 10.449348 8.352246 8.607469 8.279324 8.827950 39 H 9.029985 7.175156 6.921701 7.060613 7.207597 40 H 7.098953 4.990207 4.577617 4.591206 4.798220 41 H 4.383756 3.860811 2.731997 3.841457 3.759702 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452597 5.054858 4.690676 5.112220 5.449763 44 H 2.656468 1.091955 2.190955 2.684759 4.146545 45 H 3.294124 1.092576 2.170771 2.846433 4.223282 46 H 6.173273 4.192967 2.779961 2.165080 1.092524 47 H 6.760789 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630251 7.426639 28 C 6.122748 8.518883 7.933442 11.979819 8.807806 29 C 6.565252 8.951560 8.558272 12.997378 9.579112 30 C 5.852584 8.154456 7.944980 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503692 7.752558 32 H 7.061918 8.516971 7.751035 10.185376 8.072696 33 H 5.515827 7.240254 7.079805 11.542845 8.082544 34 H 2.491919 4.253090 3.245571 7.158128 3.854793 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332193 9.902363 6.993502 42 H 7.629357 10.017664 9.636414 14.026527 10.653504 43 H 6.493650 8.696816 8.632101 13.639711 9.852286 44 H 3.085724 4.702777 4.656290 9.625827 5.809354 45 H 2.637747 3.936113 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060634 47 H 2.708764 4.544409 4.408678 9.406185 5.572384 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123138 9.075176 7.947806 6.724439 27 C 8.782012 9.704684 9.461759 8.220610 7.116984 28 C 10.163062 11.090743 10.831124 9.572622 8.489507 29 C 10.892957 11.918252 11.787621 10.588481 9.427118 30 C 10.339114 11.458734 11.488429 10.386132 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053381 9.629236 9.314259 8.361007 7.699293 33 H 9.091676 10.148115 10.313982 9.439598 8.297571 34 H 5.215727 6.099658 5.915436 4.758484 3.565488 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370147 9.180078 8.803830 7.506896 6.502189 42 H 11.972693 12.989643 12.834081 11.616247 10.474423 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799323 7.974228 8.296363 7.510668 6.251664 45 H 5.389514 6.443345 6.650229 5.853006 4.671573 46 H 6.403726 7.387321 7.278053 6.132520 4.910841 47 H 6.747082 7.898796 8.071279 7.124264 5.824658 48 H 7.806997 8.905295 8.910976 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128295 5.026614 5.588484 6.201410 6.276397 33 H 3.343492 4.180213 4.582310 4.319458 3.499385 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002712 4.066437 36 H 7.256271 8.304996 9.582300 9.978378 9.131674 37 H 8.384834 9.229298 10.591899 11.206380 10.530416 38 H 10.111555 10.739031 12.125667 12.921166 12.414011 39 H 8.165600 8.256182 9.561239 10.672348 10.610098 40 H 5.882661 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884750 4.166890 5.139742 5.204244 4.243248 45 H 3.452382 4.429403 5.663515 6.124897 5.460410 46 H 3.367294 3.678297 4.788379 5.529356 5.330206 47 H 4.012334 4.694848 5.621117 5.981810 5.465588 48 H 2.673331 3.130686 3.898246 4.278013 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765102 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334686 5.232333 0.000000 35 H 2.809102 7.021335 4.432182 3.504574 0.000000 36 H 7.770868 9.369037 8.079058 5.293838 5.189718 37 H 9.150064 9.530281 9.187139 5.767120 6.830591 38 H 11.056212 10.482750 10.976213 7.137424 8.952040 39 H 9.440853 8.336118 9.793504 5.012671 8.070628 40 H 7.102159 7.107987 7.730249 2.716206 5.607878 41 H 3.368908 4.894420 4.872151 3.168251 4.475990 42 H 3.388129 6.874991 5.084811 6.928549 6.007213 43 H 2.136695 6.994624 3.768600 6.552640 4.549414 44 H 2.963515 5.171016 2.558620 3.554024 2.463542 45 H 4.145789 4.704927 3.727212 2.415850 3.244858 46 H 4.338612 7.416751 6.383719 2.593183 3.061133 47 H 4.487504 8.574188 6.704177 3.870357 2.512361 48 H 3.169654 7.585870 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928779 10.237815 7.437199 5.490284 42 H 11.039703 12.288913 13.997008 11.662162 9.535602 43 H 9.619782 11.152341 13.138351 11.558963 9.227514 44 H 5.561326 6.821813 8.794892 8.040386 5.806821 45 H 4.831759 5.590710 7.306864 6.367439 4.283760 46 H 5.850437 6.833832 8.405835 6.368474 4.053222 47 H 5.452656 6.920067 8.816280 7.554337 5.194633 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629422 6.213096 4.703860 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473684 6.490513 6.182861 4.678267 4.364260 47 H 4.832824 6.898155 6.074268 4.791020 4.919621 48 H 3.438909 5.178075 4.689218 4.427452 4.788091 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7383565449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000009 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2943 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2873 1487. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000671 0.000000262 0.000001735 2 9 -0.000001058 0.000000517 0.000001387 3 9 -0.000002976 0.000000304 -0.000001035 4 8 -0.000000564 0.000000008 -0.000000507 5 7 0.000000158 0.000000026 -0.000000288 6 7 0.000000285 -0.000000209 -0.000000694 7 7 -0.000000607 -0.000000008 -0.000000613 8 7 0.000000482 -0.000000035 0.000000364 9 7 0.000003159 -0.000001029 -0.000002193 10 6 -0.000000014 -0.000000399 -0.000001201 11 6 -0.000000230 0.000000205 -0.000000075 12 6 -0.000000016 0.000000044 0.000000329 13 6 -0.000000594 0.000000066 0.000000237 14 6 -0.000000630 0.000000274 0.000000854 15 6 -0.000001227 0.000000339 0.000000731 16 6 0.000000063 0.000000159 0.000000872 17 6 0.000001354 0.000000002 0.000001243 18 6 0.000001146 -0.000000100 0.000000553 19 6 0.000002837 -0.000000665 -0.000001708 20 6 0.000001581 -0.000000261 -0.000000056 21 6 0.000002302 -0.000000368 0.000000081 22 6 0.000002701 -0.000000545 -0.000000428 23 6 0.000002403 -0.000000692 -0.000001183 24 6 0.000001673 -0.000000546 -0.000001343 25 6 0.000001277 -0.000000352 -0.000000769 26 6 -0.000001359 0.000000282 0.000000185 27 6 -0.000001804 0.000000237 -0.000000443 28 6 -0.000002430 0.000000299 -0.000000442 29 6 -0.000002728 0.000000502 0.000000158 30 6 -0.000002224 0.000000535 0.000000743 31 6 -0.000001596 0.000000402 0.000000809 32 1 0.000000108 -0.000000340 -0.000001712 33 1 -0.000000387 0.000000088 0.000000569 34 1 -0.000000147 -0.000000051 -0.000000426 35 1 -0.000000665 0.000000362 0.000001380 36 1 0.000001814 -0.000000015 0.000001559 37 1 0.000002563 -0.000000315 0.000000647 38 1 0.000003279 -0.000000617 -0.000000318 39 1 0.000001424 -0.000000602 -0.000001884 40 1 0.000000704 -0.000000301 -0.000000895 41 1 -0.000001690 0.000000113 -0.000000917 42 1 -0.000003221 0.000000566 0.000000115 43 1 -0.000002353 0.000000634 0.000001256 44 1 0.000000109 0.000000146 0.000000921 45 1 0.000000592 -0.000000051 0.000000229 46 1 -0.000001182 0.000000243 0.000000216 47 1 -0.000001206 0.000000437 0.000001196 48 1 -0.000001779 0.000000449 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 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 0.000000331 RMS 0.000000047 Search for a local minimum. Step number 90 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 90 DE= 1.36D-12 DEPred=-7.25D-12 R=-1.88D-01 Trust test=-1.88D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00324 0.00374 0.00618 Eigenvalues --- 0.00838 0.00988 0.01166 0.01288 0.01654 Eigenvalues --- 0.01694 0.01821 0.01944 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02250 0.02260 0.02405 Eigenvalues --- 0.02436 0.02604 0.03485 0.04261 0.04655 Eigenvalues --- 0.04914 0.05237 0.05422 0.05462 0.05617 Eigenvalues --- 0.05631 0.05908 0.06268 0.06944 0.07114 Eigenvalues --- 0.07533 0.08060 0.08557 0.09755 0.12577 Eigenvalues --- 0.15036 0.15679 0.15909 0.15926 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16107 0.16178 0.16473 0.17121 Eigenvalues --- 0.19386 0.19696 0.20019 0.21814 0.22070 Eigenvalues --- 0.22507 0.22931 0.23393 0.23782 0.23926 Eigenvalues --- 0.24259 0.24629 0.24872 0.24989 0.25050 Eigenvalues --- 0.25055 0.25312 0.25796 0.25995 0.28358 Eigenvalues --- 0.29438 0.29883 0.31014 0.31786 0.32154 Eigenvalues --- 0.33297 0.33717 0.34451 0.34532 0.34557 Eigenvalues --- 0.34609 0.34794 0.35042 0.35260 0.35398 Eigenvalues --- 0.35434 0.35467 0.35494 0.35538 0.35669 Eigenvalues --- 0.35945 0.36103 0.36146 0.36856 0.38661 Eigenvalues --- 0.40508 0.41514 0.41790 0.42352 0.43075 Eigenvalues --- 0.43734 0.44723 0.45306 0.45723 0.45986 Eigenvalues --- 0.46326 0.46676 0.47048 0.47183 0.47807 Eigenvalues --- 0.48014 0.48861 0.49759 0.51434 0.52419 Eigenvalues --- 0.52877 0.53661 0.55292 0.55427 0.60224 Eigenvalues --- 0.63544 0.68417 1.22680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.89562041D-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= 1.74143961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80026 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47383 D19 -2.51227 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00002 0.00002 1.22393 D31 -2.94724 0.00000 0.00000 0.00002 0.00002 -2.94722 D32 -0.82821 0.00000 0.00000 0.00002 0.00002 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23784 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.536267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119658 6.736501 2 9 0 -1.797664 10.945882 2.997552 3 9 0 2.390511 9.338950 -0.058563 4 8 0 1.183792 8.321247 4.467300 5 7 0 1.089591 11.288352 4.951489 6 7 0 2.380310 11.056168 5.306904 7 7 0 2.207915 12.979263 4.100033 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547498 3.961784 12.095196 10 6 0 2.998393 12.101614 4.772829 11 6 0 1.013052 12.426452 4.230397 12 6 0 0.044745 10.325490 5.218955 13 6 0 0.056105 9.132834 4.226557 14 6 0 -1.258602 8.306154 4.409907 15 6 0 -1.273467 7.082552 3.494817 16 6 0 -1.413320 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022199 7.818945 19 6 0 2.795900 4.484087 11.367618 20 6 0 0.073525 6.373559 8.739151 21 6 0 -0.236119 6.214709 10.099589 22 6 0 0.649541 5.596019 10.963732 23 6 0 1.879975 5.119879 10.482094 24 6 0 2.202341 5.275829 9.125384 25 6 0 1.306839 5.895398 8.269762 26 6 0 0.171282 9.633478 2.796611 27 6 0 1.243893 9.246864 1.991607 28 6 0 1.344328 9.730048 0.695736 29 6 0 0.411946 10.598505 0.148767 30 6 0 -0.658582 10.996630 0.942515 31 6 0 -0.756385 10.512127 2.236410 32 1 0 4.065629 12.236346 4.884237 33 1 0 0.075989 12.806620 3.845984 34 1 0 1.023093 7.875885 5.318510 35 1 0 -2.099666 8.957345 4.151950 36 1 0 -2.712867 7.262613 9.018678 37 1 0 -1.176800 6.588302 10.491739 38 1 0 0.400915 5.480827 12.013244 39 1 0 3.152177 4.908309 8.751788 40 1 0 1.554218 6.010511 7.220110 41 1 0 1.994664 8.573236 2.384643 42 1 0 0.525788 10.954941 -0.868323 43 1 0 -1.413898 11.680531 0.572687 44 1 0 -0.909037 10.855418 5.176027 45 1 0 0.183134 9.947462 6.234664 46 1 0 -0.412206 6.443207 3.702366 47 1 0 -2.183654 6.497909 3.645908 48 1 0 -1.231975 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503056 5.531111 3.007828 0.000000 6 N 6.200227 4.775012 5.633577 3.101030 1.358744 7 N 7.520325 4.625448 5.529842 4.783391 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556218 9 N 9.351185 12.653676 13.340405 9.098177 10.523899 10 C 7.374615 5.243042 5.598588 4.204439 2.082508 11 C 6.329511 3.407656 5.461250 4.115579 1.349483 12 C 3.972565 2.951947 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930315 5.580553 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970517 18 C 2.547479 6.286253 8.831758 4.135875 5.498205 19 C 8.184978 11.528817 12.421419 8.058354 9.506641 20 C 3.980181 7.574526 9.568790 4.824406 6.287604 21 C 4.688515 8.675330 10.947517 6.178699 7.348625 22 C 6.063535 9.903023 11.769940 7.065119 8.291161 23 C 6.766138 10.172793 11.365151 6.849173 8.322400 24 C 6.302846 9.257422 10.044363 5.657716 7.403380 25 C 4.991145 7.933570 9.077081 4.512050 6.335778 26 C 5.213994 2.374770 3.628187 2.353366 2.867996 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539233 29 C 7.774681 3.621964 2.354609 4.942811 4.899106 30 C 6.842982 2.350162 3.612067 4.793342 4.383274 31 C 5.525122 1.360788 4.067702 3.679825 3.373694 32 H 8.292077 6.293098 5.969271 4.879224 3.124103 33 H 6.254574 2.773582 5.712026 4.661742 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432791 35 H 2.829528 2.319077 6.167311 3.359339 4.030412 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402482 8.691192 11.471732 6.698459 7.610609 38 H 6.755548 10.769553 12.828567 8.100749 9.168969 39 H 7.133149 9.698683 9.891056 5.820611 7.707235 40 H 4.943004 7.309104 8.047172 3.613126 5.763517 41 H 6.557756 4.515181 2.590805 2.249105 3.844439 42 H 8.805661 4.510377 2.596984 5.986501 5.856556 43 H 7.269887 2.562607 4.511652 5.762013 5.059167 44 H 3.720700 2.354484 6.370841 3.362179 2.057270 45 H 3.610645 3.924194 6.696828 2.601819 2.065475 46 H 4.260967 4.763438 5.512272 2.580575 5.224092 47 H 3.561002 4.511521 6.535871 3.916496 5.947018 48 H 4.658548 3.647258 4.817543 3.286350 5.186902 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862666 6.724743 0.000000 9 N 9.888049 12.125677 7.632667 0.000000 10 C 1.326734 1.359330 6.169926 10.962455 0.000000 11 C 2.214936 1.322987 5.803583 11.829162 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204417 4.409231 2.984910 10.042164 4.215345 14 C 4.648533 5.826725 2.474496 10.051658 5.714827 15 C 5.694152 6.874410 3.148752 10.341539 6.713650 16 C 4.973413 6.488397 1.307174 8.894328 6.195689 17 C 6.467092 8.141609 2.311201 7.761574 7.735620 18 C 5.752780 7.664204 1.378963 6.862529 7.069676 19 C 8.949704 11.195157 6.480854 1.169218 10.077647 20 C 6.247272 8.349394 2.458050 5.398906 7.556268 21 C 7.297620 9.366279 3.740245 4.834654 8.572754 22 C 8.050371 10.200548 4.881435 3.514127 9.282626 23 C 7.891289 10.129569 5.089138 2.593051 9.087970 24 C 6.929991 9.197667 4.239409 3.515103 8.134481 25 C 6.046851 8.269203 2.855915 4.836668 7.321681 26 C 3.633927 4.128082 4.444445 11.403098 4.241425 27 C 3.944138 4.393814 5.222555 11.632764 4.354660 28 C 4.908638 4.784603 6.570936 12.964356 4.998294 29 C 5.539882 4.950356 7.233167 14.021231 5.507358 30 C 5.318487 4.702931 6.698450 13.840610 5.409784 31 C 4.422982 4.283332 5.365817 12.594684 4.801901 32 H 2.100421 2.148954 6.894126 10.987938 1.081461 33 H 3.241646 2.153940 6.143609 12.583005 3.145874 34 H 3.457798 5.378936 2.000671 8.222912 4.696420 35 H 5.080272 5.893537 3.324582 10.951769 6.021804 36 H 7.355866 9.004846 3.354755 7.717033 8.605908 37 H 7.713454 9.651663 4.089351 5.638143 8.974118 38 H 8.943009 11.050371 5.844034 3.495024 10.149154 39 H 7.089370 9.363266 4.875243 3.497223 8.221886 40 H 5.459069 7.663270 2.496104 5.651276 6.721337 41 H 3.853996 4.732982 4.983020 10.861474 4.377254 42 H 6.448483 5.622454 8.307769 15.036216 6.265080 43 H 6.099070 5.219810 7.451018 14.729655 6.106293 44 H 3.298064 3.922228 3.824175 10.735818 4.121114 45 H 2.630123 4.224714 2.735023 9.027354 3.834451 46 H 5.626020 7.052887 2.956509 9.606056 6.692956 47 H 6.660811 7.842198 3.453377 10.519910 7.715250 48 H 5.891697 6.772218 4.156457 11.299699 6.749555 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395299 2.910387 2.514891 1.500274 2.483938 17 C 7.098255 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825878 8.916103 8.950534 8.913861 9.235408 20 C 7.605859 5.292483 5.289367 4.924616 5.460778 21 C 8.636758 6.387331 6.564553 6.147528 6.741829 22 C 9.598164 7.465664 7.632218 7.344281 7.854453 23 C 9.655116 7.626735 7.652584 7.541517 7.913174 24 C 8.746811 6.739027 6.594036 6.587619 6.859211 25 C 7.684884 5.525036 5.328493 5.224148 5.555846 26 C 3.250388 2.522428 1.519427 2.531617 3.013639 27 C 3.895543 3.607931 2.533545 3.604940 3.644309 28 C 4.458046 4.743730 3.805638 4.753713 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955872 4.385549 3.843104 4.429616 4.712997 31 C 3.282002 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634670 7.549704 33 H 1.081845 2.835847 3.693499 4.727932 5.891460 34 H 4.678862 2.639629 1.925447 2.493356 3.037997 35 H 4.661531 2.758409 2.164188 1.094523 2.151576 36 H 7.967141 5.605670 5.842033 4.944152 5.711159 37 H 8.836507 6.577310 6.873660 6.320316 7.015023 38 H 10.449359 8.352244 8.607469 8.279324 8.827949 39 H 9.030022 7.175158 6.921704 7.060613 7.207593 40 H 7.098982 4.990208 4.577620 4.591206 4.798217 41 H 4.383793 3.860816 2.731997 3.841453 3.759695 42 H 5.329139 6.138612 5.431250 6.169265 6.104892 43 H 4.452565 5.054857 4.690676 5.112220 5.449768 44 H 2.656462 1.091955 2.190955 2.684750 4.146540 45 H 3.294122 1.092576 2.170771 2.846443 4.223288 46 H 6.173281 4.192967 2.779961 2.165080 1.092524 47 H 6.760783 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630257 7.426641 28 C 6.122746 8.518882 7.933443 11.979826 8.807808 29 C 6.565250 8.951557 8.558271 12.997383 9.579113 30 C 5.852582 8.154452 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061937 8.517009 7.751085 10.185478 8.072765 33 H 5.515806 7.240217 7.079787 11.542853 8.082535 34 H 2.491921 4.253092 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902371 6.993506 42 H 7.629354 10.017660 9.636413 14.026532 10.653505 43 H 6.493647 8.696812 8.632099 13.639712 9.852285 44 H 3.085704 4.702748 4.656266 9.625809 5.809332 45 H 2.637758 3.936121 3.486973 7.938654 4.365462 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210167 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947809 6.724442 27 C 8.782015 9.704687 9.461764 8.220615 7.116989 28 C 10.163064 11.090747 10.831130 9.572628 8.489512 29 C 10.892957 11.918254 11.787625 10.588486 9.427121 30 C 10.339113 11.458734 11.488431 10.386135 9.141882 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053455 9.629323 9.314354 8.361098 7.699372 33 H 9.091660 10.148106 10.313986 9.439611 8.297578 34 H 5.215730 6.099661 5.915439 4.758488 3.565492 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803837 7.506904 6.502195 42 H 11.972694 12.989645 12.834085 11.616252 10.474427 43 H 11.046458 12.216910 12.332401 11.280338 10.005756 44 H 6.799299 7.974206 8.296345 7.510652 6.251648 45 H 5.389515 6.443343 6.650224 5.853000 4.671569 46 H 6.403724 7.387318 7.278049 6.132515 4.910837 47 H 6.747080 7.898794 8.071276 7.124260 5.824654 48 H 7.806996 8.905294 8.910974 7.801738 6.526028 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128259 5.026580 5.588430 6.201339 6.276324 33 H 3.343515 4.180260 4.582362 4.319497 3.499399 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991277 4.939998 5.002707 4.066433 36 H 7.256269 8.304994 9.582298 9.978374 9.131669 37 H 8.384833 9.229299 10.591899 11.206378 10.530413 38 H 10.111556 10.739034 12.125670 12.921167 12.414010 39 H 8.165604 8.256189 9.561247 10.672355 10.610103 40 H 5.882665 6.156909 7.513086 8.506372 8.316614 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884761 4.166903 5.139758 5.204262 4.243264 45 H 3.452381 4.429399 5.663511 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330211 47 H 4.012334 4.694843 5.621112 5.981808 5.465590 48 H 2.673332 3.130680 3.898240 4.278012 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765045 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334720 5.232350 0.000000 35 H 2.809100 7.021322 4.432156 3.504575 0.000000 36 H 7.770864 9.369078 8.079016 5.293840 5.189718 37 H 9.150061 9.530349 9.187112 5.767123 6.830591 38 H 11.056211 10.482839 10.976199 7.137428 8.952040 39 H 9.440857 8.336215 9.793526 5.012674 8.070629 40 H 7.102161 7.108060 7.730264 2.716210 5.607879 41 H 3.368908 4.894409 4.872204 3.168252 4.475986 42 H 3.388129 6.874912 5.084852 6.928549 6.007207 43 H 2.136695 6.994542 3.768596 6.552640 4.549411 44 H 2.963528 5.171016 2.558609 3.554017 2.463537 45 H 4.145790 4.704935 3.727205 2.415843 3.244874 46 H 4.338617 7.416758 6.383728 2.593178 3.061133 47 H 4.487508 8.574186 6.704167 3.870355 2.512361 48 H 3.169661 7.585850 5.750040 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437207 5.490291 42 H 11.039699 12.288912 13.997009 11.662170 9.535607 43 H 9.619776 11.152337 13.138349 11.558967 9.227517 44 H 5.561296 6.821786 8.794869 8.040374 5.806808 45 H 4.831767 5.590713 7.306862 6.367432 4.283755 46 H 5.850439 6.833830 8.405833 6.368469 4.053217 47 H 5.452659 6.920067 8.816278 7.554332 5.194628 48 H 6.739178 8.085938 9.891294 8.070150 5.696591 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629433 6.213114 4.703875 0.000000 45 H 4.471330 7.182259 6.132864 1.771421 0.000000 46 H 3.473679 6.490515 6.182867 4.678260 4.364260 47 H 4.832817 6.898152 6.074272 4.791012 4.919630 48 H 3.438898 5.178073 4.689225 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418593 0.0696894 0.0645943 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 3124.7386120438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2604 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 0.000000170 0.000001715 2 9 -0.000001165 0.000000392 0.000001398 3 9 -0.000002923 0.000000286 -0.000001077 4 8 -0.000000575 0.000000019 -0.000000475 5 7 -0.000000110 -0.000000179 0.000000012 6 7 -0.000000020 -0.000000175 -0.000001086 7 7 0.000000085 -0.000000169 -0.000000599 8 7 0.000000409 0.000000008 0.000000291 9 7 0.000003181 -0.000000843 -0.000002183 10 6 0.000000028 0.000000011 -0.000001098 11 6 -0.000000288 -0.000000069 0.000000069 12 6 0.000000158 0.000000080 0.000000307 13 6 -0.000000652 0.000000193 0.000000157 14 6 -0.000000548 0.000000265 0.000000875 15 6 -0.000001251 0.000000368 0.000000779 16 6 0.000000243 0.000000131 0.000000947 17 6 0.000001321 0.000000044 0.000001298 18 6 0.000001133 -0.000000103 0.000000475 19 6 0.000002782 -0.000001017 -0.000001752 20 6 0.000001568 -0.000000290 -0.000000061 21 6 0.000002313 -0.000000387 0.000000117 22 6 0.000002732 -0.000000531 -0.000000476 23 6 0.000002426 -0.000000543 -0.000001150 24 6 0.000001664 -0.000000522 -0.000001295 25 6 0.000001258 -0.000000366 -0.000000784 26 6 -0.000001320 0.000000247 0.000000208 27 6 -0.000001854 0.000000204 -0.000000443 28 6 -0.000002561 0.000000375 -0.000000439 29 6 -0.000002672 0.000000461 0.000000136 30 6 -0.000002222 0.000000517 0.000000814 31 6 -0.000001503 0.000000434 0.000000750 32 1 0.000000038 -0.000000338 -0.000001710 33 1 -0.000000487 0.000000266 0.000000491 34 1 -0.000000148 -0.000000072 -0.000000453 35 1 -0.000000684 0.000000397 0.000001380 36 1 0.000001830 0.000000014 0.000001556 37 1 0.000002557 -0.000000305 0.000000661 38 1 0.000003283 -0.000000611 -0.000000317 39 1 0.000001434 -0.000000601 -0.000001887 40 1 0.000000704 -0.000000284 -0.000000907 41 1 -0.000001685 0.000000112 -0.000000886 42 1 -0.000003220 0.000000569 0.000000129 43 1 -0.000002356 0.000000644 0.000001251 44 1 0.000000068 0.000000163 0.000000886 45 1 0.000000557 -0.000000063 0.000000211 46 1 -0.000001186 0.000000239 0.000000219 47 1 -0.000001216 0.000000426 0.000001196 48 1 -0.000001776 0.000000439 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000373 RMS 0.000000052 Search for a local minimum. Step number 91 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 91 DE= 6.82D-12 DEPred=-8.54D-12 R=-7.99D-01 Trust test=-7.99D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00224 0.00323 0.00377 0.00621 Eigenvalues --- 0.00839 0.00993 0.01166 0.01288 0.01653 Eigenvalues --- 0.01693 0.01821 0.01946 0.02047 0.02050 Eigenvalues --- 0.02097 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02251 0.02260 0.02406 Eigenvalues --- 0.02429 0.02598 0.03501 0.04282 0.04660 Eigenvalues --- 0.04911 0.05235 0.05402 0.05467 0.05617 Eigenvalues --- 0.05631 0.05912 0.06341 0.06928 0.07111 Eigenvalues --- 0.07535 0.08075 0.08551 0.09754 0.12584 Eigenvalues --- 0.15032 0.15673 0.15913 0.15929 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16107 0.16180 0.16469 0.17119 Eigenvalues --- 0.19381 0.19705 0.20086 0.21840 0.22064 Eigenvalues --- 0.22506 0.22931 0.23386 0.23785 0.23889 Eigenvalues --- 0.24258 0.24626 0.24873 0.24991 0.25051 Eigenvalues --- 0.25057 0.25309 0.25796 0.26021 0.28368 Eigenvalues --- 0.29449 0.29896 0.30998 0.31774 0.32181 Eigenvalues --- 0.33314 0.33724 0.34451 0.34532 0.34557 Eigenvalues --- 0.34609 0.34793 0.35042 0.35259 0.35398 Eigenvalues --- 0.35435 0.35467 0.35494 0.35538 0.35676 Eigenvalues --- 0.35945 0.36096 0.36148 0.36856 0.38634 Eigenvalues --- 0.40501 0.41516 0.41793 0.42353 0.43068 Eigenvalues --- 0.43707 0.44705 0.45301 0.45719 0.46020 Eigenvalues --- 0.46320 0.46676 0.47047 0.47182 0.47811 Eigenvalues --- 0.48014 0.48865 0.49741 0.51458 0.52412 Eigenvalues --- 0.52872 0.53605 0.55324 0.55431 0.60291 Eigenvalues --- 0.63483 0.68465 1.22684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.59314392D-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= 1.65951093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00002 -0.00002 2.80025 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00002 -0.00002 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00002 -0.00002 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00002 -0.00002 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00002 -0.00002 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.020234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889991 8.119643 6.736498 2 9 0 -1.797686 10.945869 2.997538 3 9 0 2.390511 9.338963 -0.058561 4 8 0 1.183782 8.321253 4.467298 5 7 0 1.089595 11.288342 4.951499 6 7 0 2.380300 11.056147 5.306957 7 7 0 2.207966 12.979230 4.100058 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547517 3.961812 12.095191 10 6 0 2.998412 12.101581 4.772890 11 6 0 1.013092 12.426434 4.230391 12 6 0 0.044731 10.325495 5.218948 13 6 0 0.056093 9.132837 4.226553 14 6 0 -1.258611 8.306154 4.409904 15 6 0 -1.273475 7.082553 3.494813 16 6 0 -1.413326 7.884817 5.841462 17 6 0 -2.156260 7.391110 8.101586 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795915 4.484106 11.367612 20 6 0 0.073527 6.373563 8.739147 21 6 0 -0.236115 6.214712 10.099585 22 6 0 0.649550 5.596028 10.963728 23 6 0 1.879986 5.119894 10.482089 24 6 0 2.202350 5.275846 9.125378 25 6 0 1.306844 5.895410 8.269758 26 6 0 0.171271 9.633480 2.796606 27 6 0 1.243887 9.246872 1.991606 28 6 0 1.344323 9.730055 0.695735 29 6 0 0.411937 10.598506 0.148762 30 6 0 -0.658596 10.996625 0.942506 31 6 0 -0.756401 10.512121 2.236401 32 1 0 4.065646 12.236302 4.884330 33 1 0 0.076045 12.806609 3.845943 34 1 0 1.023086 7.875894 5.318508 35 1 0 -2.099677 8.957343 4.151949 36 1 0 -2.712870 7.262599 9.018674 37 1 0 -1.176797 6.588301 10.491736 38 1 0 0.400925 5.480835 12.013240 39 1 0 3.152187 4.908331 8.751781 40 1 0 1.554221 6.010524 7.220105 41 1 0 1.994661 8.573249 2.384645 42 1 0 0.525781 10.954943 -0.868327 43 1 0 -1.413916 11.680520 0.572675 44 1 0 -0.909044 10.855434 5.176002 45 1 0 0.183098 9.947468 6.234660 46 1 0 -0.412213 6.443210 3.702360 47 1 0 -2.183661 6.497908 3.645905 48 1 0 -1.231986 7.385325 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391101 3.503090 5.531108 3.007813 0.000000 6 N 6.200210 4.775054 5.633614 3.101021 1.358744 7 N 7.520343 4.625511 5.529825 4.783363 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556204 9 N 9.351185 12.653677 13.340394 9.098172 10.523866 10 C 7.374610 5.243100 5.598617 4.204420 2.082509 11 C 6.329540 3.407708 5.461214 4.115552 1.349483 12 C 3.972572 2.951953 5.859012 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041953 5.860884 2.443115 3.834168 15 C 3.767917 3.930305 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498193 19 C 8.184978 11.528820 12.421409 8.058350 9.506611 20 C 3.980181 7.574529 9.568786 4.824402 6.287584 21 C 4.688516 8.675334 10.947513 6.178696 7.348606 22 C 6.063535 9.903027 11.769934 7.065116 8.291138 23 C 6.766138 10.172795 11.365143 6.849169 8.322373 24 C 6.302846 9.257423 10.044355 5.657712 7.403351 25 C 4.991145 7.933571 9.077074 4.512046 6.335752 26 C 5.213998 2.374770 3.628187 2.353365 2.868005 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539237 29 C 7.774686 3.621964 2.354609 4.942810 4.899120 30 C 6.842988 2.350162 3.612067 4.793342 4.383298 31 C 5.525127 1.360788 4.067702 3.679825 3.373718 32 H 8.292062 6.293160 5.969323 4.879207 3.124103 33 H 6.254624 2.773628 5.711958 4.661714 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432772 35 H 2.829528 2.319073 6.167318 3.359339 4.030421 36 H 2.444223 7.117452 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471730 6.698456 7.610594 38 H 6.755549 10.769557 12.828561 8.100746 9.168946 39 H 7.133149 9.698682 9.891046 5.820607 7.707203 40 H 4.943004 7.309103 8.047165 3.613121 5.763490 41 H 6.557758 4.515181 2.590805 2.249103 3.844426 42 H 8.805668 4.510377 2.596984 5.986500 5.856571 43 H 7.269894 2.562607 4.511652 5.762013 5.059197 44 H 3.720732 2.354478 6.370823 3.362180 2.057272 45 H 3.610632 3.924190 6.696833 2.601829 2.065473 46 H 4.260963 4.763429 5.512275 2.580577 5.224087 47 H 3.560995 4.511510 6.535879 3.916497 5.947019 48 H 4.658544 3.647244 4.817553 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862629 6.724723 0.000000 9 N 9.887978 12.125609 7.632667 0.000000 10 C 1.326734 1.359329 6.169892 10.962366 0.000000 11 C 2.214935 1.322987 5.803577 11.829126 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204424 4.409228 2.984909 10.042162 4.215349 14 C 4.648531 5.826732 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973392 6.488397 1.307174 8.894327 6.195674 17 C 6.467057 8.141608 2.311201 7.761575 7.735593 18 C 5.752737 7.664186 1.378963 6.862529 7.069636 19 C 8.949636 11.195095 6.480854 1.169218 10.077563 20 C 6.247217 8.349360 2.458050 5.398906 7.556211 21 C 7.297561 9.366246 3.740245 4.834653 8.572693 22 C 8.050307 10.200505 4.881435 3.514127 9.282556 23 C 7.891223 10.129514 5.089138 2.593051 9.087892 24 C 6.929927 9.197609 4.239409 3.515103 8.134404 25 C 6.046793 8.269155 2.855915 4.836668 7.321615 26 C 3.633959 4.128094 4.444444 11.403094 4.241456 27 C 3.944169 4.393804 5.222554 11.632756 4.354683 28 C 4.908680 4.784603 6.570935 12.964347 4.998333 29 C 5.539933 4.950384 7.233167 14.021225 5.507417 30 C 5.318540 4.702981 6.698450 13.840606 5.409850 31 C 4.423027 4.283376 5.365817 12.594682 4.801955 32 H 2.100422 2.148954 6.894082 10.987819 1.081461 33 H 3.241646 2.153940 6.143618 12.582991 3.145874 34 H 3.457771 5.378904 2.000667 8.222908 4.696387 35 H 5.080277 5.893560 3.324582 10.951769 6.021820 36 H 7.355830 9.004848 3.354755 7.717033 8.605880 37 H 7.713399 9.651640 4.089351 5.638143 8.974064 38 H 8.942945 11.050329 5.844034 3.495024 10.149083 39 H 7.089307 9.363200 4.875243 3.497224 8.221805 40 H 5.459016 7.663220 2.496104 5.651276 6.721274 41 H 3.854011 4.732949 4.983018 10.861465 4.377254 42 H 6.448536 5.622485 8.307769 15.036209 6.265143 43 H 6.099126 5.219876 7.451018 14.729652 6.106368 44 H 3.298063 3.922233 3.824195 10.735835 4.121116 45 H 2.630113 4.224713 2.735018 9.027360 3.834445 46 H 5.626016 7.052876 2.956512 9.606061 6.692949 47 H 6.660809 7.842205 3.453379 10.519915 7.715253 48 H 5.891711 6.772227 4.156459 11.299702 6.749571 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429817 1.551583 0.000000 14 C 4.708457 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395308 2.910389 2.514892 1.500274 2.483938 17 C 7.098270 4.665253 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344100 19 C 10.825846 8.916104 8.950533 8.913862 9.235411 20 C 7.605847 5.292485 5.289366 4.924616 5.460780 21 C 8.636750 6.387334 6.564552 6.147528 6.741831 22 C 9.598147 7.465666 7.632217 7.344281 7.854455 23 C 9.655090 7.626736 7.652583 7.541517 7.913177 24 C 8.746779 6.739027 6.594034 6.587619 6.859214 25 C 7.684859 5.525036 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895516 3.607927 2.533544 3.604943 3.644314 28 C 4.458023 4.743727 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137957 30 C 3.955892 4.385549 3.843104 4.429616 4.712993 31 C 3.282026 3.093901 2.554071 3.137295 3.689567 32 H 3.127599 4.464405 5.112796 6.634671 7.549709 33 H 1.081845 2.835851 3.693489 4.727944 5.891461 34 H 4.678837 2.639628 1.925447 2.493357 3.038001 35 H 4.661553 2.758407 2.164188 1.094523 2.151575 36 H 7.967160 5.605677 5.842035 4.944152 5.711157 37 H 8.836507 6.577313 6.873660 6.320316 7.015024 38 H 10.449346 8.352246 8.607469 8.279324 8.827951 39 H 9.029982 7.175157 6.921701 7.060613 7.207597 40 H 7.098952 4.990207 4.577617 4.591206 4.798220 41 H 4.383753 3.860811 2.731996 3.841457 3.759702 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452599 5.054858 4.690676 5.112220 5.449763 44 H 2.656469 1.091955 2.190955 2.684759 4.146545 45 H 3.294124 1.092576 2.170771 2.846432 4.223282 46 H 6.173272 4.192967 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337647 6.778673 27 C 4.872101 7.234412 6.583381 10.630250 7.426638 28 C 6.122748 8.518884 7.933442 11.979818 8.807805 29 C 6.565252 8.951561 8.558272 12.997377 9.579111 30 C 5.852584 8.154457 7.944980 12.768296 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061916 8.516968 7.751031 10.185367 8.072690 33 H 5.515829 7.240257 7.079807 11.542844 8.082545 34 H 2.491919 4.253090 3.245571 7.158128 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902362 6.993501 42 H 7.629357 10.017664 9.636414 14.026526 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085726 4.702779 4.656292 9.625828 5.809356 45 H 2.637746 3.936112 3.486969 7.938660 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060634 47 H 2.708764 4.544409 4.408678 9.406185 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123138 9.075176 7.947806 6.724439 27 C 8.782012 9.704683 9.461759 8.220609 7.116984 28 C 10.163062 11.090742 10.831124 9.572621 8.489507 29 C 10.892957 11.918252 11.787621 10.588481 9.427117 30 C 10.339114 11.458734 11.488429 10.386131 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053374 9.629228 9.314251 8.361000 7.699287 33 H 9.091677 10.148115 10.313982 9.439598 8.297570 34 H 5.215727 6.099657 5.915435 4.758484 3.565488 35 H 6.809498 8.078181 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370147 9.180077 8.803829 7.506896 6.502189 42 H 11.972693 12.989642 12.834080 11.616246 10.474423 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799324 7.974229 8.296364 7.510669 6.251666 45 H 5.389513 6.443344 6.650229 5.853006 4.671574 46 H 6.403726 7.387321 7.278053 6.132520 4.910841 47 H 6.747082 7.898797 8.071279 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128297 5.026617 5.588488 6.201417 6.276404 33 H 3.343490 4.180209 4.582306 4.319455 3.499384 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002712 4.066437 36 H 7.256272 8.304996 9.582300 9.978378 9.131675 37 H 8.384833 9.229297 10.591898 11.206379 10.530415 38 H 10.111555 10.739030 12.125666 12.921165 12.414011 39 H 8.165599 8.256181 9.561239 10.672348 10.610098 40 H 5.882661 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884749 4.166889 5.139740 5.204243 4.243247 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330206 47 H 4.012334 4.694848 5.621117 5.981810 5.465588 48 H 2.673331 3.130687 3.898247 4.278013 3.953333 31 32 33 34 35 31 C 0.000000 32 H 5.765107 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334683 5.232331 0.000000 35 H 2.809102 7.021336 4.432184 3.504574 0.000000 36 H 7.770868 9.369034 8.079062 5.293838 5.189718 37 H 9.150063 9.530274 9.187140 5.767119 6.830591 38 H 11.056212 10.482741 10.976213 7.137424 8.952039 39 H 9.440853 8.336111 9.793503 5.012671 8.070628 40 H 7.102159 7.107982 7.730249 2.716207 5.607878 41 H 3.368908 4.894421 4.872146 3.168251 4.475991 42 H 3.388129 6.874998 5.084808 6.928549 6.007213 43 H 2.136695 6.994631 3.768600 6.552640 4.549414 44 H 2.963514 5.171016 2.558621 3.554025 2.463542 45 H 4.145789 4.704926 3.727213 2.415850 3.244857 46 H 4.338611 7.416751 6.383719 2.593183 3.061133 47 H 4.487504 8.574188 6.704178 3.870358 2.512361 48 H 3.169653 7.585871 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928778 10.237815 7.437198 5.490284 42 H 11.039704 12.288913 13.997007 11.662162 9.535602 43 H 9.619782 11.152340 13.138351 11.558963 9.227514 44 H 5.561329 6.821814 8.794893 8.040388 5.806823 45 H 4.831758 5.590708 7.306863 6.367440 4.283761 46 H 5.850437 6.833832 8.405836 6.368474 4.053222 47 H 5.452656 6.920068 8.816281 7.554337 5.194633 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629421 6.213094 4.703858 0.000000 45 H 4.471336 7.182260 6.132862 1.771421 0.000000 46 H 3.473684 6.490513 6.182860 4.678267 4.364260 47 H 4.832825 6.898155 6.074267 4.791021 4.919621 48 H 3.438910 5.178075 4.689217 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418585 0.0696897 0.0645944 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 3124.7383413530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000011 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3115 1590. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000677 0.000000268 0.000001734 2 9 -0.000001053 0.000000529 0.000001384 3 9 -0.000002981 0.000000306 -0.000001032 4 8 -0.000000566 0.000000010 -0.000000513 5 7 0.000000183 0.000000034 -0.000000310 6 7 0.000000302 -0.000000212 -0.000000659 7 7 -0.000000666 -0.000000000 -0.000000612 8 7 0.000000486 -0.000000035 0.000000372 9 7 0.000003159 -0.000001040 -0.000002194 10 6 -0.000000016 -0.000000429 -0.000001214 11 6 -0.000000221 0.000000241 -0.000000086 12 6 -0.000000027 0.000000042 0.000000330 13 6 -0.000000593 0.000000047 0.000000241 14 6 -0.000000631 0.000000277 0.000000856 15 6 -0.000001226 0.000000337 0.000000728 16 6 0.000000050 0.000000161 0.000000865 17 6 0.000001359 0.000000001 0.000001243 18 6 0.000001144 -0.000000106 0.000000559 19 6 0.000002833 -0.000000642 -0.000001708 20 6 0.000001582 -0.000000259 -0.000000056 21 6 0.000002301 -0.000000369 0.000000078 22 6 0.000002702 -0.000000546 -0.000000427 23 6 0.000002407 -0.000000702 -0.000001186 24 6 0.000001671 -0.000000548 -0.000001341 25 6 0.000001279 -0.000000350 -0.000000766 26 6 -0.000001360 0.000000285 0.000000183 27 6 -0.000001797 0.000000238 -0.000000447 28 6 -0.000002420 0.000000294 -0.000000441 29 6 -0.000002732 0.000000504 0.000000160 30 6 -0.000002223 0.000000537 0.000000738 31 6 -0.000001601 0.000000402 0.000000812 32 1 0.000000113 -0.000000340 -0.000001714 33 1 -0.000000379 0.000000072 0.000000573 34 1 -0.000000151 -0.000000048 -0.000000426 35 1 -0.000000662 0.000000360 0.000001380 36 1 0.000001812 -0.000000015 0.000001559 37 1 0.000002562 -0.000000317 0.000000647 38 1 0.000003279 -0.000000617 -0.000000319 39 1 0.000001422 -0.000000602 -0.000001885 40 1 0.000000704 -0.000000303 -0.000000893 41 1 -0.000001691 0.000000114 -0.000000917 42 1 -0.000003220 0.000000566 0.000000114 43 1 -0.000002353 0.000000634 0.000001257 44 1 0.000000113 0.000000143 0.000000925 45 1 0.000000594 -0.000000050 0.000000233 46 1 -0.000001181 0.000000243 0.000000216 47 1 -0.000001205 0.000000438 0.000001196 48 1 -0.000001779 0.000000449 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 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 0.000000387 RMS 0.000000055 Search for a local minimum. Step number 92 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 92 DE= 4.09D-12 DEPred=-1.02D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00324 0.00374 0.00618 Eigenvalues --- 0.00838 0.00988 0.01167 0.01288 0.01655 Eigenvalues --- 0.01695 0.01821 0.01945 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02250 0.02260 0.02405 Eigenvalues --- 0.02437 0.02607 0.03487 0.04261 0.04655 Eigenvalues --- 0.04915 0.05237 0.05425 0.05461 0.05617 Eigenvalues --- 0.05631 0.05908 0.06264 0.06947 0.07114 Eigenvalues --- 0.07536 0.08059 0.08559 0.09756 0.12577 Eigenvalues --- 0.15036 0.15679 0.15909 0.15926 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16108 0.16178 0.16475 0.17120 Eigenvalues --- 0.19386 0.19705 0.20018 0.21813 0.22071 Eigenvalues --- 0.22507 0.22932 0.23392 0.23784 0.23931 Eigenvalues --- 0.24261 0.24627 0.24872 0.24989 0.25050 Eigenvalues --- 0.25056 0.25316 0.25799 0.25995 0.28368 Eigenvalues --- 0.29438 0.29886 0.31017 0.31783 0.32161 Eigenvalues --- 0.33296 0.33717 0.34452 0.34533 0.34557 Eigenvalues --- 0.34609 0.34795 0.35040 0.35259 0.35398 Eigenvalues --- 0.35434 0.35468 0.35494 0.35538 0.35670 Eigenvalues --- 0.35945 0.36106 0.36149 0.36860 0.38668 Eigenvalues --- 0.40514 0.41514 0.41793 0.42353 0.43071 Eigenvalues --- 0.43738 0.44724 0.45306 0.45720 0.45978 Eigenvalues --- 0.46331 0.46677 0.47050 0.47184 0.47807 Eigenvalues --- 0.48015 0.48860 0.49760 0.51436 0.52416 Eigenvalues --- 0.52888 0.53695 0.55301 0.55423 0.60234 Eigenvalues --- 0.63549 0.68442 1.22682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.98851535D-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= 1.74220231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80025 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66265 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94724 0.00000 0.00000 0.00003 0.00003 -2.94722 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00002 0.00002 -2.95485 D34 -0.84283 0.00000 0.00000 0.00002 0.00002 -0.84281 D35 1.27619 0.00000 0.00000 0.00002 0.00002 1.27621 D36 -0.87420 0.00000 0.00000 0.00002 0.00002 -0.87418 D37 1.23783 0.00000 0.00000 0.00002 0.00002 1.23786 D38 -2.92633 0.00000 0.00000 0.00002 0.00002 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.164794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119658 6.736501 2 9 0 -1.797662 10.945883 2.997553 3 9 0 2.390511 9.338949 -0.058563 4 8 0 1.183792 8.321246 4.467301 5 7 0 1.089591 11.288353 4.951489 6 7 0 2.380310 11.056169 5.306901 7 7 0 2.207911 12.979266 4.100032 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547496 3.961782 12.095197 10 6 0 2.998392 12.101617 4.772825 11 6 0 1.013049 12.426454 4.230398 12 6 0 0.044746 10.325490 5.218955 13 6 0 0.056106 9.132834 4.226558 14 6 0 -1.258601 8.306154 4.409907 15 6 0 -1.273466 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022199 7.818945 19 6 0 2.795899 4.484086 11.367618 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214709 10.099589 22 6 0 0.649541 5.596020 10.963732 23 6 0 1.879974 5.119879 10.482094 24 6 0 2.202340 5.275827 9.125384 25 6 0 1.306839 5.895396 8.269762 26 6 0 0.171283 9.633478 2.796611 27 6 0 1.243894 9.246864 1.991607 28 6 0 1.344329 9.730047 0.695736 29 6 0 0.411947 10.598505 0.148767 30 6 0 -0.658581 10.996631 0.942515 31 6 0 -0.756384 10.512127 2.236411 32 1 0 4.065628 12.236350 4.884231 33 1 0 0.075985 12.806621 3.845987 34 1 0 1.023094 7.875885 5.318510 35 1 0 -2.099665 8.957345 4.151949 36 1 0 -2.712867 7.262613 9.018678 37 1 0 -1.176799 6.588304 10.491739 38 1 0 0.400915 5.480829 12.013244 39 1 0 3.152175 4.908306 8.751788 40 1 0 1.554217 6.010508 7.220110 41 1 0 1.994664 8.573235 2.384643 42 1 0 0.525789 10.954941 -0.868322 43 1 0 -1.413897 11.680532 0.572687 44 1 0 -0.909036 10.855416 5.176029 45 1 0 0.183137 9.947461 6.234664 46 1 0 -0.412206 6.443207 3.702366 47 1 0 -2.183654 6.497909 3.645908 48 1 0 -1.231974 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503053 5.531111 3.007829 0.000000 6 N 6.200229 4.775009 5.633574 3.101030 1.358744 7 N 7.520324 4.625443 5.529843 4.783394 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556219 9 N 9.351185 12.653676 13.340406 9.098177 10.523901 10 C 7.374616 5.243038 5.598586 4.204440 2.082508 11 C 6.329509 3.407652 5.461252 4.115581 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860880 2.443115 3.834166 15 C 3.767921 3.930316 5.580552 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970518 18 C 2.547479 6.286253 8.831758 4.135875 5.498206 19 C 8.184978 11.528817 12.421419 8.058354 9.506643 20 C 3.980181 7.574526 9.568790 4.824406 6.287605 21 C 4.688515 8.675330 10.947517 6.178699 7.348626 22 C 6.063535 9.903023 11.769940 7.065119 8.291162 23 C 6.766138 10.172792 11.365152 6.849173 8.322402 24 C 6.302846 9.257422 10.044364 5.657717 7.403383 25 C 4.991145 7.933570 9.077081 4.512051 6.335780 26 C 5.213994 2.374770 3.628187 2.353366 2.867995 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899105 30 C 6.842981 2.350162 3.612067 4.793343 4.383272 31 C 5.525121 1.360788 4.067702 3.679825 3.373692 32 H 8.292078 6.293094 5.969268 4.879225 3.124103 33 H 6.254570 2.773579 5.712031 4.661744 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432792 35 H 2.829528 2.319078 6.167311 3.359339 4.030411 36 H 2.444223 7.117445 10.618472 6.084381 6.870756 37 H 4.402482 8.691191 11.471732 6.698458 7.610608 38 H 6.755548 10.769552 12.828567 8.100749 9.168969 39 H 7.133149 9.698683 9.891057 5.820612 7.707239 40 H 4.943004 7.309104 8.047173 3.613127 5.763520 41 H 6.557756 4.515181 2.590805 2.249105 3.844440 42 H 8.805661 4.510377 2.596984 5.986501 5.856555 43 H 7.269886 2.562607 4.511652 5.762013 5.059165 44 H 3.720698 2.354485 6.370843 3.362179 2.057270 45 H 3.610646 3.924194 6.696827 2.601819 2.065475 46 H 4.260967 4.763439 5.512271 2.580575 5.224092 47 H 3.561002 4.511522 6.535870 3.916496 5.947018 48 H 4.658548 3.647259 4.817542 3.286350 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862668 6.724744 0.000000 9 N 9.888054 12.125682 7.632667 0.000000 10 C 1.326734 1.359330 6.169929 10.962461 0.000000 11 C 2.214936 1.322986 5.803584 11.829165 2.083586 12 C 2.448773 3.601916 3.330254 10.002436 3.475296 13 C 3.204417 4.409231 2.984910 10.042164 4.215344 14 C 4.648534 5.826724 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973414 6.488397 1.307174 8.894328 6.195690 17 C 6.467094 8.141610 2.311201 7.761574 7.735622 18 C 5.752783 7.664206 1.378963 6.862529 7.069679 19 C 8.949709 11.195161 6.480854 1.169218 10.077653 20 C 6.247275 8.349396 2.458050 5.398906 7.556272 21 C 7.297623 9.366280 3.740245 4.834654 8.572757 22 C 8.050375 10.200550 4.881435 3.514127 9.282631 23 C 7.891294 10.129572 5.089138 2.593051 9.087975 24 C 6.929996 9.197672 4.239409 3.515103 8.134487 25 C 6.046856 8.269208 2.855915 4.836668 7.321687 26 C 3.633924 4.128081 4.444445 11.403098 4.241423 27 C 3.944135 4.393815 5.222555 11.632764 4.354659 28 C 4.908635 4.784603 6.570936 12.964356 4.998291 29 C 5.539878 4.950354 7.233167 14.021232 5.507354 30 C 5.318483 4.702928 6.698450 13.840610 5.409779 31 C 4.422979 4.283329 5.365817 12.594684 4.801897 32 H 2.100421 2.148954 6.894129 10.987946 1.081461 33 H 3.241646 2.153940 6.143609 12.583005 3.145874 34 H 3.457800 5.378939 2.000671 8.222912 4.696422 35 H 5.080271 5.893535 3.324582 10.951769 6.021803 36 H 7.355869 9.004847 3.354755 7.717033 8.605911 37 H 7.713456 9.651663 4.089351 5.638143 8.974120 38 H 8.943013 11.050372 5.844034 3.495024 10.149158 39 H 7.089376 9.363272 4.875243 3.497223 8.221893 40 H 5.459075 7.663275 2.496104 5.651275 6.721343 41 H 3.853994 4.732984 4.983020 10.861475 4.377254 42 H 6.448479 5.622452 8.307769 15.036217 6.265075 43 H 6.099066 5.219805 7.451018 14.729655 6.106288 44 H 3.298065 3.922228 3.824173 10.735817 4.121114 45 H 2.630123 4.224714 2.735023 9.027354 3.834452 46 H 5.626020 7.052888 2.956509 9.606056 6.692956 47 H 6.660811 7.842198 3.453377 10.519910 7.715250 48 H 5.891696 6.772217 4.156457 11.299698 6.749554 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708449 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395299 2.910386 2.514891 1.500274 2.483938 17 C 7.098254 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825880 8.916103 8.950534 8.913861 9.235408 20 C 7.605860 5.292482 5.289367 4.924616 5.460778 21 C 8.636758 6.387330 6.564552 6.147528 6.741829 22 C 9.598164 7.465663 7.632217 7.344281 7.854453 23 C 9.655118 7.626735 7.652584 7.541517 7.913174 24 C 8.746814 6.739027 6.594036 6.587619 6.859210 25 C 7.684887 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895545 3.607931 2.533545 3.604940 3.644309 28 C 4.458048 4.743730 3.805638 4.753712 4.657997 29 C 4.512475 5.090794 4.347780 5.118878 5.137956 30 C 3.955871 4.385549 3.843104 4.429615 4.712997 31 C 3.282000 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634670 7.549704 33 H 1.081845 2.835847 3.693500 4.727931 5.891460 34 H 4.678863 2.639629 1.925447 2.493356 3.037997 35 H 4.661530 2.758409 2.164188 1.094523 2.151576 36 H 7.967140 5.605670 5.842033 4.944152 5.711159 37 H 8.836505 6.577308 6.873659 6.320316 7.015023 38 H 10.449359 8.352243 8.607469 8.279324 8.827949 39 H 9.030026 7.175159 6.921704 7.060613 7.207593 40 H 7.098985 4.990209 4.577620 4.591206 4.798216 41 H 4.383796 3.860816 2.731997 3.841453 3.759694 42 H 5.329139 6.138612 5.431250 6.169265 6.104892 43 H 4.452563 5.054857 4.690676 5.112220 5.449769 44 H 2.656461 1.091955 2.190955 2.684749 4.146540 45 H 3.294122 1.092576 2.170771 2.846443 4.223288 46 H 6.173282 4.192967 2.779961 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630257 7.426642 28 C 6.122746 8.518882 7.933443 11.979826 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852582 8.154452 7.944979 12.768298 9.093751 31 C 4.508961 6.789747 6.584482 11.503693 7.752557 32 H 7.061939 8.517012 7.751089 10.185486 8.072771 33 H 5.515804 7.240215 7.079785 11.542853 8.082534 34 H 2.491921 4.253092 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902371 6.993506 42 H 7.629354 10.017660 9.636413 14.026532 10.653505 43 H 6.493647 8.696811 8.632099 13.639712 9.852285 44 H 3.085702 4.702746 4.656264 9.625808 5.809330 45 H 2.637759 3.936122 3.486973 7.938653 4.365462 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210167 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075178 7.947810 6.724442 27 C 8.782015 9.704687 9.461765 8.220616 7.116989 28 C 10.163064 11.090747 10.831130 9.572629 8.489513 29 C 10.892957 11.918254 11.787625 10.588487 9.427122 30 C 10.339113 11.458733 11.488431 10.386135 9.141882 31 C 8.975971 10.114884 10.198923 9.144990 7.872257 32 H 9.053460 9.629329 9.314361 8.361106 7.699379 33 H 9.091658 10.148105 10.313986 9.439612 8.297579 34 H 5.215730 6.099661 5.915439 4.758488 3.565492 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803837 7.506904 6.502196 42 H 11.972694 12.989645 12.834085 11.616253 10.474427 43 H 11.046458 12.216909 12.332400 11.280338 10.005756 44 H 6.799296 7.974204 8.296343 7.510651 6.251647 45 H 5.389514 6.443343 6.650224 5.853000 4.671569 46 H 6.403724 7.387318 7.278049 6.132515 4.910837 47 H 6.747081 7.898794 8.071275 7.124260 5.824654 48 H 7.806996 8.905294 8.910974 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128256 5.026577 5.588426 6.201333 6.276318 33 H 3.343517 4.180264 4.582367 4.319500 3.499400 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991276 4.939997 5.002706 4.066433 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384832 9.229298 10.591899 11.206378 10.530412 38 H 10.111556 10.739034 12.125670 12.921167 12.414010 39 H 8.165605 8.256190 9.561248 10.672356 10.610104 40 H 5.882666 6.156910 7.513087 8.506373 8.316615 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884762 4.166904 5.139760 5.204263 4.243266 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788378 5.529358 5.330211 47 H 4.012334 4.694842 5.621111 5.981807 5.465590 48 H 2.673332 3.130679 3.898240 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765040 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334722 5.232351 0.000000 35 H 2.809100 7.021321 4.432154 3.504575 0.000000 36 H 7.770863 9.369082 8.079013 5.293840 5.189718 37 H 9.150060 9.530353 9.187108 5.767122 6.830591 38 H 11.056210 10.482844 10.976197 7.137427 8.952040 39 H 9.440857 8.336223 9.793529 5.012675 8.070629 40 H 7.102162 7.108067 7.730267 2.716211 5.607879 41 H 3.368908 4.894408 4.872208 3.168252 4.475985 42 H 3.388129 6.874906 5.084856 6.928549 6.007207 43 H 2.136695 6.994535 3.768596 6.552640 4.549411 44 H 2.963529 5.171016 2.558608 3.554017 2.463536 45 H 4.145790 4.704935 3.727204 2.415843 3.244875 46 H 4.338617 7.416758 6.383729 2.593178 3.061133 47 H 4.487508 8.574186 6.704166 3.870355 2.512361 48 H 3.169661 7.585848 5.750040 3.685232 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237821 7.437208 5.490292 42 H 11.039699 12.288911 13.997009 11.662171 9.535608 43 H 9.619776 11.152336 13.138348 11.558968 9.227518 44 H 5.561294 6.821783 8.794867 8.040374 5.806808 45 H 4.831768 5.590712 7.306861 6.367432 4.283756 46 H 5.850439 6.833831 8.405833 6.368468 4.053216 47 H 5.452659 6.920068 8.816278 7.554331 5.194627 48 H 6.739178 8.085938 9.891294 8.070150 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629434 6.213116 4.703876 0.000000 45 H 4.471330 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490514 6.182867 4.678260 4.364260 47 H 4.832816 6.898151 6.074272 4.791012 4.919631 48 H 3.438897 5.178073 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7386371373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000011 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000647 0.000000162 0.000001710 2 9 -0.000001178 0.000000383 0.000001397 3 9 -0.000002920 0.000000285 -0.000001080 4 8 -0.000000576 0.000000024 -0.000000474 5 7 -0.000000127 -0.000000211 0.000000040 6 7 -0.000000060 -0.000000168 -0.000001114 7 7 0.000000142 -0.000000186 -0.000000594 8 7 0.000000398 0.000000008 0.000000287 9 7 0.000003183 -0.000000822 -0.000002183 10 6 0.000000034 0.000000048 -0.000001098 11 6 -0.000000289 -0.000000081 0.000000084 12 6 0.000000176 0.000000087 0.000000302 13 6 -0.000000659 0.000000196 0.000000145 14 6 -0.000000538 0.000000267 0.000000880 15 6 -0.000001256 0.000000370 0.000000784 16 6 0.000000258 0.000000129 0.000000957 17 6 0.000001322 0.000000048 0.000001302 18 6 0.000001135 -0.000000105 0.000000467 19 6 0.000002782 -0.000001061 -0.000001749 20 6 0.000001566 -0.000000291 -0.000000063 21 6 0.000002314 -0.000000391 0.000000117 22 6 0.000002729 -0.000000526 -0.000000480 23 6 0.000002429 -0.000000527 -0.000001150 24 6 0.000001664 -0.000000518 -0.000001294 25 6 0.000001254 -0.000000364 -0.000000785 26 6 -0.000001316 0.000000245 0.000000210 27 6 -0.000001857 0.000000200 -0.000000446 28 6 -0.000002571 0.000000380 -0.000000438 29 6 -0.000002668 0.000000457 0.000000133 30 6 -0.000002222 0.000000517 0.000000821 31 6 -0.000001491 0.000000437 0.000000744 32 1 0.000000032 -0.000000338 -0.000001711 33 1 -0.000000495 0.000000279 0.000000482 34 1 -0.000000146 -0.000000076 -0.000000454 35 1 -0.000000687 0.000000399 0.000001380 36 1 0.000001831 0.000000019 0.000001555 37 1 0.000002557 -0.000000306 0.000000663 38 1 0.000003284 -0.000000611 -0.000000315 39 1 0.000001437 -0.000000602 -0.000001887 40 1 0.000000705 -0.000000284 -0.000000906 41 1 -0.000001685 0.000000113 -0.000000881 42 1 -0.000003220 0.000000569 0.000000130 43 1 -0.000002356 0.000000645 0.000001250 44 1 0.000000064 0.000000163 0.000000884 45 1 0.000000555 -0.000000064 0.000000210 46 1 -0.000001186 0.000000239 0.000000219 47 1 -0.000001217 0.000000424 0.000001196 48 1 -0.000001776 0.000000438 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000433 RMS 0.000000061 Search for a local minimum. Step number 93 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 93 DE= 2.27D-12 DEPred=-1.16D-11 R=-1.95D-01 Trust test=-1.95D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00225 0.00323 0.00377 0.00622 Eigenvalues --- 0.00839 0.00994 0.01166 0.01288 0.01654 Eigenvalues --- 0.01694 0.01821 0.01947 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02250 0.02260 0.02406 Eigenvalues --- 0.02429 0.02599 0.03505 0.04285 0.04661 Eigenvalues --- 0.04912 0.05235 0.05402 0.05467 0.05617 Eigenvalues --- 0.05631 0.05913 0.06347 0.06929 0.07111 Eigenvalues --- 0.07537 0.08076 0.08552 0.09755 0.12585 Eigenvalues --- 0.15030 0.15672 0.15912 0.15931 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16107 0.16180 0.16470 0.17119 Eigenvalues --- 0.19381 0.19715 0.20091 0.21843 0.22064 Eigenvalues --- 0.22506 0.22933 0.23384 0.23786 0.23889 Eigenvalues --- 0.24260 0.24624 0.24874 0.24991 0.25052 Eigenvalues --- 0.25058 0.25314 0.25798 0.26024 0.28379 Eigenvalues --- 0.29451 0.29900 0.30998 0.31770 0.32191 Eigenvalues --- 0.33315 0.33725 0.34452 0.34533 0.34557 Eigenvalues --- 0.34609 0.34794 0.35040 0.35259 0.35398 Eigenvalues --- 0.35435 0.35468 0.35494 0.35538 0.35679 Eigenvalues --- 0.35945 0.36099 0.36150 0.36860 0.38638 Eigenvalues --- 0.40505 0.41516 0.41796 0.42354 0.43063 Eigenvalues --- 0.43708 0.44704 0.45301 0.45715 0.46017 Eigenvalues --- 0.46323 0.46676 0.47049 0.47182 0.47811 Eigenvalues --- 0.48014 0.48866 0.49738 0.51464 0.52408 Eigenvalues --- 0.52882 0.53626 0.55335 0.55430 0.60308 Eigenvalues --- 0.63480 0.68500 1.22686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.81749853D-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= 1.64958821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94722 -0.00000 0.00000 -0.00003 -0.00003 -2.94724 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00003 -0.00003 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27621 -0.00000 0.00000 -0.00002 -0.00002 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87420 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.349669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889992 8.119642 6.736497 2 9 0 -1.797688 10.945869 2.997537 3 9 0 2.390511 9.338964 -0.058560 4 8 0 1.183782 8.321254 4.467298 5 7 0 1.089595 11.288341 4.951500 6 7 0 2.380299 11.056146 5.306961 7 7 0 2.207969 12.979228 4.100060 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547519 3.961814 12.095191 10 6 0 2.998413 12.101579 4.772894 11 6 0 1.013095 12.426433 4.230391 12 6 0 0.044730 10.325495 5.218947 13 6 0 0.056093 9.132837 4.226553 14 6 0 -1.258612 8.306154 4.409904 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413326 7.884816 5.841462 17 6 0 -2.156260 7.391108 8.101585 18 6 0 -0.861794 7.022198 7.818941 19 6 0 2.795916 4.484108 11.367611 20 6 0 0.073527 6.373564 8.739147 21 6 0 -0.236114 6.214714 10.099585 22 6 0 0.649551 5.596030 10.963728 23 6 0 1.879987 5.119896 10.482089 24 6 0 2.202350 5.275846 9.125378 25 6 0 1.306844 5.895410 8.269757 26 6 0 0.171270 9.633480 2.796606 27 6 0 1.243886 9.246873 1.991606 28 6 0 1.344323 9.730056 0.695735 29 6 0 0.411937 10.598506 0.148762 30 6 0 -0.658597 10.996625 0.942506 31 6 0 -0.756402 10.512121 2.236401 32 1 0 4.065647 12.236299 4.884337 33 1 0 0.076049 12.806608 3.845941 34 1 0 1.023085 7.875894 5.318508 35 1 0 -2.099678 8.957343 4.151949 36 1 0 -2.712870 7.262597 9.018673 37 1 0 -1.176796 6.588303 10.491736 38 1 0 0.400926 5.480837 12.013240 39 1 0 3.152187 4.908331 8.751781 40 1 0 1.554221 6.010523 7.220104 41 1 0 1.994661 8.573250 2.384646 42 1 0 0.525780 10.954943 -0.868328 43 1 0 -1.413917 11.680519 0.572674 44 1 0 -0.909044 10.855435 5.176000 45 1 0 0.183096 9.947468 6.234660 46 1 0 -0.412213 6.443210 3.702360 47 1 0 -2.183661 6.497908 3.645905 48 1 0 -1.231987 7.385325 2.445363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391102 3.503093 5.531108 3.007812 0.000000 6 N 6.200209 4.775057 5.633616 3.101020 1.358744 7 N 7.520345 4.625515 5.529824 4.783361 2.198820 8 N 2.566809 5.243834 7.462095 2.828106 4.556203 9 N 9.351185 12.653677 13.340393 9.098171 10.523864 10 C 7.374610 5.243104 5.598619 4.204418 2.082509 11 C 6.329542 3.407711 5.461212 4.115550 1.349483 12 C 3.972573 2.951953 5.859012 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930304 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498192 19 C 8.184978 11.528819 12.421408 8.058349 9.506608 20 C 3.980181 7.574529 9.568786 4.824402 6.287583 21 C 4.688516 8.675334 10.947512 6.178695 7.348604 22 C 6.063535 9.903027 11.769933 7.065115 8.291135 23 C 6.766138 10.172795 11.365142 6.849168 8.322370 24 C 6.302846 9.257423 10.044354 5.657711 7.403349 25 C 4.991145 7.933571 9.077074 4.512046 6.335751 26 C 5.213998 2.374770 3.628187 2.353365 2.868006 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539237 29 C 7.774687 3.621964 2.354609 4.942810 4.899121 30 C 6.842988 2.350161 3.612067 4.793342 4.383299 31 C 5.525127 1.360788 4.067702 3.679825 3.373720 32 H 8.292061 6.293165 5.969327 4.879206 3.124103 33 H 6.254628 2.773631 5.711954 4.661712 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432770 35 H 2.829528 2.319073 6.167319 3.359339 4.030421 36 H 2.444223 7.117452 10.618473 6.084379 6.870754 37 H 4.402483 8.691197 11.471729 6.698455 7.610591 38 H 6.755549 10.769557 12.828560 8.100745 9.168944 39 H 7.133149 9.698683 9.891045 5.820607 7.707201 40 H 4.943003 7.309104 8.047164 3.613121 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844425 42 H 8.805668 4.510377 2.596985 5.986500 5.856572 43 H 7.269894 2.562607 4.511652 5.762013 5.059199 44 H 3.720735 2.354478 6.370822 3.362180 2.057272 45 H 3.610631 3.924190 6.696833 2.601829 2.065473 46 H 4.260962 4.763428 5.512275 2.580577 5.224086 47 H 3.560995 4.511509 6.535879 3.916497 5.947019 48 H 4.658544 3.647243 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862626 6.724722 0.000000 9 N 9.887973 12.125604 7.632667 0.000000 10 C 1.326734 1.359329 6.169889 10.962359 0.000000 11 C 2.214935 1.322987 5.803576 11.829123 2.083586 12 C 2.448771 3.601917 3.330255 10.002435 3.475296 13 C 3.204424 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826732 2.474497 10.051658 5.714829 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973391 6.488397 1.307174 8.894327 6.195673 17 C 6.467055 8.141608 2.311201 7.761575 7.735592 18 C 5.752734 7.664185 1.378963 6.862529 7.069633 19 C 8.949631 11.195090 6.480854 1.169218 10.077557 20 C 6.247213 8.349357 2.458050 5.398906 7.556207 21 C 7.297556 9.366243 3.740245 4.834653 8.572688 22 C 8.050302 10.200501 4.881435 3.514127 9.282550 23 C 7.891218 10.129510 5.089137 2.593051 9.087886 24 C 6.929923 9.197605 4.239409 3.515103 8.134400 25 C 6.046789 8.269152 2.855915 4.836668 7.321611 26 C 3.633961 4.128095 4.444444 11.403093 4.241458 27 C 3.944171 4.393804 5.222553 11.632756 4.354685 28 C 4.908683 4.784603 6.570935 12.964347 4.998336 29 C 5.539937 4.950386 7.233167 14.021224 5.507421 30 C 5.318544 4.702985 6.698450 13.840606 5.409855 31 C 4.423030 4.283379 5.365817 12.594681 4.801959 32 H 2.100422 2.148954 6.894079 10.987810 1.081461 33 H 3.241646 2.153940 6.143619 12.582989 3.145874 34 H 3.457769 5.378902 2.000667 8.222908 4.696384 35 H 5.080278 5.893562 3.324582 10.951769 6.021821 36 H 7.355828 9.004848 3.354755 7.717033 8.605879 37 H 7.713393 9.651636 4.089351 5.638143 8.974059 38 H 8.942939 11.050325 5.844034 3.495024 10.149077 39 H 7.089304 9.363196 4.875243 3.497224 8.221800 40 H 5.459014 7.663218 2.496104 5.651276 6.721271 41 H 3.854013 4.732946 4.983018 10.861464 4.377254 42 H 6.448540 5.622487 8.307769 15.036209 6.265147 43 H 6.099130 5.219881 7.451018 14.729652 6.106374 44 H 3.298062 3.922234 3.824196 10.735836 4.121116 45 H 2.630113 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052875 2.956512 9.606062 6.692948 47 H 6.660809 7.842206 3.453380 10.519916 7.715253 48 H 5.891712 6.772227 4.156460 11.299703 6.749573 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708458 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395308 2.910390 2.514892 1.500274 2.483938 17 C 7.098271 4.665253 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825844 8.916103 8.950532 8.913861 9.235412 20 C 7.605846 5.292485 5.289366 4.924616 5.460781 21 C 8.636748 6.387333 6.564552 6.147528 6.741831 22 C 9.598145 7.465665 7.632216 7.344281 7.854456 23 C 9.655087 7.626735 7.652582 7.541517 7.913177 24 C 8.746778 6.739027 6.594034 6.587619 6.859214 25 C 7.684857 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895514 3.607927 2.533544 3.604943 3.644314 28 C 4.458021 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137957 30 C 3.955894 4.385549 3.843104 4.429616 4.712993 31 C 3.282027 3.093901 2.554071 3.137295 3.689567 32 H 3.127599 4.464405 5.112796 6.634671 7.549709 33 H 1.081845 2.835851 3.693489 4.727945 5.891462 34 H 4.678836 2.639628 1.925447 2.493357 3.038001 35 H 4.661554 2.758407 2.164188 1.094523 2.151575 36 H 7.967162 5.605678 5.842035 4.944152 5.711157 37 H 8.836505 6.577312 6.873659 6.320316 7.015025 38 H 10.449344 8.352245 8.607468 8.279324 8.827951 39 H 9.029980 7.175157 6.921701 7.060613 7.207597 40 H 7.098951 4.990208 4.577618 4.591206 4.798220 41 H 4.383750 3.860811 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452602 5.054859 4.690676 5.112220 5.449762 44 H 2.656469 1.091955 2.190955 2.684760 4.146546 45 H 3.294125 1.092576 2.170771 2.846431 4.223281 46 H 6.173271 4.192968 2.779961 2.165080 1.092524 47 H 6.760790 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583381 10.630250 7.426638 28 C 6.122748 8.518884 7.933442 11.979818 8.807805 29 C 6.565252 8.951561 8.558272 12.997377 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061915 8.516965 7.751027 10.185358 8.072685 33 H 5.515830 7.240260 7.079808 11.542843 8.082545 34 H 2.491919 4.253090 3.245571 7.158127 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902362 6.993501 42 H 7.629357 10.017664 9.636414 14.026526 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085728 4.702782 4.656294 9.625829 5.809357 45 H 2.637746 3.936112 3.486968 7.938660 4.365461 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406185 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123137 9.075175 7.947806 6.724439 27 C 8.782011 9.704682 9.461758 8.220609 7.116983 28 C 10.163061 11.090742 10.831123 9.572621 8.489507 29 C 10.892956 11.918251 11.787620 10.588481 9.427117 30 C 10.339114 11.458733 11.488429 10.386131 9.141880 31 C 8.975973 10.114885 10.198922 9.144987 7.872255 32 H 9.053367 9.629220 9.314243 8.360993 7.699282 33 H 9.091677 10.148115 10.313981 9.439597 8.297570 34 H 5.215726 6.099656 5.915435 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311401 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370146 9.180077 8.803828 7.506895 6.502189 42 H 11.972693 12.989642 12.834080 11.616246 10.474422 43 H 11.046460 12.216911 12.332400 11.280335 10.005754 44 H 6.799325 7.974230 8.296365 7.510671 6.251667 45 H 5.389512 6.443344 6.650229 5.853007 4.671575 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747083 7.898798 8.071280 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128300 5.026619 5.588493 6.201422 6.276409 33 H 3.343489 4.180206 4.582302 4.319452 3.499383 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940004 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131675 37 H 8.384833 9.229297 10.591897 11.206378 10.530415 38 H 10.111554 10.739029 12.125666 12.921164 12.414010 39 H 8.165599 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884748 4.166888 5.139739 5.204242 4.243246 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367294 3.678297 4.788378 5.529355 5.330205 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278012 3.953332 31 32 33 34 35 31 C 0.000000 32 H 5.765112 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334681 5.232330 0.000000 35 H 2.809102 7.021337 4.432186 3.504574 0.000000 36 H 7.770869 9.369032 8.079066 5.293838 5.189718 37 H 9.150063 9.530267 9.187140 5.767118 6.830590 38 H 11.056211 10.482733 10.976212 7.137423 8.952039 39 H 9.440853 8.336105 9.793502 5.012671 8.070629 40 H 7.102159 7.107978 7.730249 2.716207 5.607879 41 H 3.368908 4.894422 4.872142 3.168251 4.475991 42 H 3.388129 6.875004 5.084806 6.928549 6.007214 43 H 2.136695 6.994637 3.768601 6.552640 4.549414 44 H 2.963513 5.171016 2.558622 3.554025 2.463543 45 H 4.145789 4.704925 3.727213 2.415851 3.244856 46 H 4.338610 7.416750 6.383718 2.593184 3.061133 47 H 4.487503 8.574189 6.704179 3.870358 2.512361 48 H 3.169653 7.585873 5.750034 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928777 10.237814 7.437198 5.490284 42 H 11.039704 12.288912 13.997007 11.662162 9.535602 43 H 9.619783 11.152340 13.138350 11.558963 9.227514 44 H 5.561332 6.821815 8.794894 8.040389 5.806824 45 H 4.831758 5.590706 7.306862 6.367442 4.283763 46 H 5.850437 6.833833 8.405836 6.368474 4.053222 47 H 5.452655 6.920069 8.816281 7.554337 5.194632 48 H 6.739176 8.085939 9.891296 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629420 6.213093 4.703857 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182859 4.678268 4.364260 47 H 4.832825 6.898154 6.074267 4.791021 4.919620 48 H 3.438910 5.178075 4.689216 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418584 0.0696897 0.0645944 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 3124.7383257483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000012 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3218 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000681 0.000000273 0.000001732 2 9 -0.000001049 0.000000540 0.000001381 3 9 -0.000002986 0.000000308 -0.000001029 4 8 -0.000000566 0.000000013 -0.000000519 5 7 0.000000207 0.000000038 -0.000000327 6 7 0.000000314 -0.000000213 -0.000000627 7 7 -0.000000720 0.000000005 -0.000000610 8 7 0.000000488 -0.000000035 0.000000379 9 7 0.000003159 -0.000001048 -0.000002194 10 6 -0.000000017 -0.000000455 -0.000001228 11 6 -0.000000213 0.000000276 -0.000000097 12 6 -0.000000038 0.000000041 0.000000329 13 6 -0.000000593 0.000000029 0.000000244 14 6 -0.000000632 0.000000280 0.000000859 15 6 -0.000001226 0.000000336 0.000000726 16 6 0.000000038 0.000000161 0.000000860 17 6 0.000001363 0.000000001 0.000001242 18 6 0.000001143 -0.000000112 0.000000565 19 6 0.000002831 -0.000000625 -0.000001706 20 6 0.000001582 -0.000000257 -0.000000057 21 6 0.000002301 -0.000000371 0.000000075 22 6 0.000002701 -0.000000546 -0.000000426 23 6 0.000002410 -0.000000710 -0.000001190 24 6 0.000001670 -0.000000549 -0.000001339 25 6 0.000001281 -0.000000348 -0.000000764 26 6 -0.000001359 0.000000287 0.000000183 27 6 -0.000001791 0.000000239 -0.000000452 28 6 -0.000002411 0.000000289 -0.000000441 29 6 -0.000002736 0.000000506 0.000000161 30 6 -0.000002223 0.000000539 0.000000734 31 6 -0.000001605 0.000000401 0.000000816 32 1 0.000000118 -0.000000340 -0.000001715 33 1 -0.000000370 0.000000057 0.000000576 34 1 -0.000000153 -0.000000046 -0.000000425 35 1 -0.000000661 0.000000358 0.000001380 36 1 0.000001810 -0.000000014 0.000001559 37 1 0.000002562 -0.000000319 0.000000647 38 1 0.000003278 -0.000000618 -0.000000319 39 1 0.000001421 -0.000000601 -0.000001885 40 1 0.000000705 -0.000000305 -0.000000891 41 1 -0.000001692 0.000000115 -0.000000917 42 1 -0.000003220 0.000000566 0.000000114 43 1 -0.000002353 0.000000633 0.000001257 44 1 0.000000117 0.000000141 0.000000929 45 1 0.000000597 -0.000000050 0.000000237 46 1 -0.000001179 0.000000243 0.000000216 47 1 -0.000001204 0.000000438 0.000001196 48 1 -0.000001780 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000063 Search for a local minimum. Step number 94 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 94 DE= -3.64D-12 DEPred=-1.35D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00373 0.00618 Eigenvalues --- 0.00838 0.00988 0.01168 0.01289 0.01655 Eigenvalues --- 0.01695 0.01821 0.01945 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02250 0.02260 0.02405 Eigenvalues --- 0.02437 0.02609 0.03489 0.04260 0.04656 Eigenvalues --- 0.04917 0.05238 0.05427 0.05460 0.05617 Eigenvalues --- 0.05631 0.05908 0.06261 0.06951 0.07115 Eigenvalues --- 0.07538 0.08058 0.08561 0.09756 0.12576 Eigenvalues --- 0.15037 0.15678 0.15908 0.15927 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16108 0.16178 0.16477 0.17121 Eigenvalues --- 0.19386 0.19714 0.20018 0.21814 0.22072 Eigenvalues --- 0.22508 0.22933 0.23391 0.23786 0.23935 Eigenvalues --- 0.24263 0.24626 0.24872 0.24989 0.25051 Eigenvalues --- 0.25058 0.25323 0.25802 0.25995 0.28378 Eigenvalues --- 0.29439 0.29889 0.31020 0.31781 0.32168 Eigenvalues --- 0.33294 0.33718 0.34452 0.34534 0.34557 Eigenvalues --- 0.34609 0.34797 0.35038 0.35259 0.35398 Eigenvalues --- 0.35434 0.35468 0.35494 0.35538 0.35672 Eigenvalues --- 0.35945 0.36109 0.36153 0.36864 0.38677 Eigenvalues --- 0.40520 0.41515 0.41796 0.42354 0.43067 Eigenvalues --- 0.43742 0.44724 0.45306 0.45715 0.45972 Eigenvalues --- 0.46335 0.46677 0.47052 0.47185 0.47806 Eigenvalues --- 0.48016 0.48860 0.49761 0.51442 0.52413 Eigenvalues --- 0.52898 0.53729 0.55308 0.55419 0.60240 Eigenvalues --- 0.63555 0.68470 1.22683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.13612384D-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= 1.74177564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66265 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22393 D31 -2.94724 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00003 0.00003 -2.95485 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87420 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.488109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797661 10.945884 2.997554 3 9 0 2.390511 9.338948 -0.058563 4 8 0 1.183793 8.321246 4.467301 5 7 0 1.089590 11.288353 4.951488 6 7 0 2.380311 11.056171 5.306897 7 7 0 2.207908 12.979268 4.100030 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547495 3.961781 12.095197 10 6 0 2.998390 12.101619 4.772821 11 6 0 1.013046 12.426455 4.230399 12 6 0 0.044747 10.325490 5.218956 13 6 0 0.056107 9.132834 4.226558 14 6 0 -1.258601 8.306154 4.409907 15 6 0 -1.273466 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022199 7.818945 19 6 0 2.795898 4.484085 11.367618 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214710 10.099590 22 6 0 0.649541 5.596021 10.963733 23 6 0 1.879974 5.119878 10.482095 24 6 0 2.202339 5.275825 9.125384 25 6 0 1.306838 5.895395 8.269762 26 6 0 0.171284 9.633478 2.796611 27 6 0 1.243894 9.246863 1.991607 28 6 0 1.344329 9.730047 0.695736 29 6 0 0.411947 10.598505 0.148768 30 6 0 -0.658580 10.996631 0.942516 31 6 0 -0.756383 10.512127 2.236411 32 1 0 4.065627 12.236352 4.884225 33 1 0 0.075981 12.806622 3.845990 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099664 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018678 37 1 0 -1.176799 6.588306 10.491740 38 1 0 0.400915 5.480830 12.013245 39 1 0 3.152174 4.908303 8.751788 40 1 0 1.554216 6.010505 7.220109 41 1 0 1.994665 8.573235 2.384643 42 1 0 0.525789 10.954941 -0.868322 43 1 0 -1.413896 11.680532 0.572688 44 1 0 -0.909036 10.855415 5.176030 45 1 0 0.183139 9.947461 6.234664 46 1 0 -0.412205 6.443207 3.702367 47 1 0 -2.183653 6.497909 3.645908 48 1 0 -1.231973 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503051 5.531111 3.007830 0.000000 6 N 6.200230 4.775006 5.633571 3.101031 1.358744 7 N 7.520324 4.625439 5.529844 4.783395 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556220 9 N 9.351185 12.653675 13.340406 9.098177 10.523903 10 C 7.374617 5.243034 5.598584 4.204441 2.082508 11 C 6.329508 3.407649 5.461255 4.115582 1.349483 12 C 3.972564 2.951946 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930316 5.580552 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970486 4.317483 17 C 1.712480 6.230259 9.542286 5.022859 5.970518 18 C 2.547479 6.286252 8.831758 4.135875 5.498207 19 C 8.184978 11.528817 12.421420 8.058354 9.506644 20 C 3.980181 7.574526 9.568790 4.824406 6.287607 21 C 4.688515 8.675329 10.947517 6.178699 7.348626 22 C 6.063534 9.903022 11.769941 7.065119 8.291163 23 C 6.766138 10.172792 11.365152 6.849173 8.322404 24 C 6.302846 9.257422 10.044365 5.657717 7.403385 25 C 4.991145 7.933570 9.077082 4.512051 6.335783 26 C 5.213994 2.374770 3.628187 2.353366 2.867995 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550734 4.080285 1.347747 4.029291 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899104 30 C 6.842981 2.350162 3.612067 4.793343 4.383271 31 C 5.525121 1.360788 4.067702 3.679825 3.373691 32 H 8.292079 6.293090 5.969264 4.879226 3.124103 33 H 6.254567 2.773576 5.712035 4.661746 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432794 35 H 2.829528 2.319078 6.167310 3.359339 4.030410 36 H 2.444223 7.117445 10.618472 6.084381 6.870757 37 H 4.402482 8.691190 11.471732 6.698458 7.610608 38 H 6.755548 10.769551 12.828567 8.100749 9.168970 39 H 7.133149 9.698683 9.891058 5.820613 7.707241 40 H 4.943004 7.309105 8.047173 3.613127 5.763523 41 H 6.557756 4.515181 2.590805 2.249105 3.844441 42 H 8.805661 4.510377 2.596985 5.986501 5.856554 43 H 7.269886 2.562607 4.511652 5.762013 5.059164 44 H 3.720697 2.354485 6.370844 3.362179 2.057270 45 H 3.610647 3.924194 6.696827 2.601818 2.065475 46 H 4.260967 4.763439 5.512271 2.580575 5.224093 47 H 3.561002 4.511522 6.535869 3.916496 5.947018 48 H 4.658548 3.647260 4.817542 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862670 6.724745 0.000000 9 N 9.888058 12.125686 7.632667 0.000000 10 C 1.326734 1.359330 6.169931 10.962467 0.000000 11 C 2.214936 1.322986 5.803584 11.829167 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215344 14 C 4.648534 5.826724 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973416 6.488397 1.307174 8.894328 6.195691 17 C 6.467097 8.141610 2.311201 7.761574 7.735624 18 C 5.752786 7.664207 1.378963 6.862529 7.069681 19 C 8.949713 11.195164 6.480854 1.169218 10.077658 20 C 6.247279 8.349398 2.458050 5.398906 7.556276 21 C 7.297626 9.366281 3.740245 4.834654 8.572760 22 C 8.050378 10.200552 4.881435 3.514127 9.282634 23 C 7.891297 10.129576 5.089138 2.593051 9.087980 24 C 6.930000 9.197676 4.239409 3.515103 8.134492 25 C 6.046860 8.269211 2.855915 4.836668 7.321692 26 C 3.633922 4.128081 4.444445 11.403098 4.241421 27 C 3.944133 4.393816 5.222555 11.632764 4.354657 28 C 4.908632 4.784603 6.570936 12.964356 4.998289 29 C 5.539875 4.950352 7.233167 14.021232 5.507350 30 C 5.318480 4.702925 6.698450 13.840610 5.409775 31 C 4.422976 4.283326 5.365817 12.594684 4.801893 32 H 2.100421 2.148954 6.894132 10.987953 1.081461 33 H 3.241646 2.153940 6.143608 12.583006 3.145874 34 H 3.457801 5.378941 2.000671 8.222912 4.696425 35 H 5.080271 5.893534 3.324582 10.951769 6.021802 36 H 7.355872 9.004847 3.354755 7.717032 8.605913 37 H 7.713458 9.651663 4.089351 5.638143 8.974122 38 H 8.943015 11.050374 5.844034 3.495024 10.149161 39 H 7.089381 9.363277 4.875243 3.497223 8.221899 40 H 5.459080 7.663280 2.496104 5.651275 6.721349 41 H 3.853993 4.732986 4.983020 10.861475 4.377254 42 H 6.448475 5.622451 8.307769 15.036217 6.265071 43 H 6.099063 5.219801 7.451018 14.729655 6.106283 44 H 3.298065 3.922227 3.824172 10.735815 4.121114 45 H 2.630124 4.224714 2.735023 9.027353 3.834452 46 H 5.626020 7.052888 2.956509 9.606055 6.692956 47 H 6.660811 7.842197 3.453377 10.519909 7.715249 48 H 5.891695 6.772216 4.156457 11.299698 6.749552 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429823 1.551583 0.000000 14 C 4.708448 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395298 2.910386 2.514891 1.500274 2.483939 17 C 7.098253 4.665246 4.789988 3.907889 4.700733 18 C 6.752679 4.300405 4.266446 3.664361 4.344100 19 C 10.825881 8.916103 8.950534 8.913861 9.235408 20 C 7.605860 5.292482 5.289367 4.924616 5.460778 21 C 8.636758 6.387329 6.564552 6.147528 6.741829 22 C 9.598164 7.465662 7.632217 7.344281 7.854453 23 C 9.655119 7.626735 7.652584 7.541517 7.913174 24 C 8.746816 6.739028 6.594037 6.587619 6.859210 25 C 7.684889 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013638 27 C 3.895546 3.607932 2.533545 3.604940 3.644308 28 C 4.458049 4.743731 3.805638 4.753712 4.657996 29 C 4.512475 5.090794 4.347780 5.118878 5.137955 30 C 3.955870 4.385549 3.843104 4.429615 4.712997 31 C 3.281999 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634669 7.549703 33 H 1.081845 2.835847 3.693501 4.727930 5.891460 34 H 4.678865 2.639629 1.925447 2.493356 3.037997 35 H 4.661528 2.758409 2.164188 1.094523 2.151576 36 H 7.967139 5.605670 5.842033 4.944152 5.711159 37 H 8.836504 6.577307 6.873658 6.320315 7.015024 38 H 10.449359 8.352242 8.607468 8.279323 8.827949 39 H 9.030029 7.175159 6.921705 7.060613 7.207592 40 H 7.098989 4.990210 4.577621 4.591207 4.798215 41 H 4.383799 3.860817 2.731997 3.841453 3.759694 42 H 5.329139 6.138613 5.431250 6.169264 6.104891 43 H 4.452561 5.054857 4.690676 5.112220 5.449769 44 H 2.656461 1.091955 2.190955 2.684749 4.146539 45 H 3.294122 1.092576 2.170771 2.846444 4.223289 46 H 6.173283 4.192967 2.779961 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122746 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852581 8.154452 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584482 11.503692 7.752557 32 H 7.061940 8.517015 7.751093 10.185493 8.072775 33 H 5.515803 7.240212 7.079784 11.542853 8.082533 34 H 2.491922 4.253093 3.245574 7.158132 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993506 42 H 7.629354 10.017660 9.636413 14.026532 10.653505 43 H 6.493647 8.696811 8.632098 13.639712 9.852285 44 H 3.085701 4.702744 4.656262 9.625806 5.809329 45 H 2.637760 3.936123 3.486974 7.938652 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220616 7.116990 28 C 10.163064 11.090746 10.831130 9.572629 8.489513 29 C 10.892957 11.918254 11.787625 10.588487 9.427122 30 C 10.339112 11.458733 11.488431 10.386135 9.141883 31 C 8.975971 10.114884 10.198923 9.144990 7.872257 32 H 9.053465 9.629334 9.314367 8.361113 7.699385 33 H 9.091656 10.148103 10.313986 9.439613 8.297580 34 H 5.215730 6.099661 5.915439 4.758488 3.565493 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226884 5.275138 5.302637 4.311401 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803837 7.506905 6.502197 42 H 11.972693 12.989645 12.834085 11.616253 10.474428 43 H 11.046457 12.216909 12.332400 11.280338 10.005756 44 H 6.799294 7.974202 8.296342 7.510651 6.251646 45 H 5.389513 6.443342 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132515 4.910836 47 H 6.747081 7.898795 8.071275 7.124260 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128254 5.026575 5.588422 6.201328 6.276313 33 H 3.343519 4.180268 4.582371 4.319503 3.499401 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729708 3.991276 4.939997 5.002706 4.066433 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384832 9.229298 10.591898 11.206377 10.530411 38 H 10.111555 10.739034 12.125670 12.921166 12.414009 39 H 8.165605 8.256191 9.561249 10.672356 10.610104 40 H 5.882666 6.156911 7.513088 8.506373 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884763 4.166905 5.139761 5.204265 4.243267 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694842 5.621111 5.981807 5.465590 48 H 2.673332 3.130678 3.898239 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765036 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334725 5.232352 0.000000 35 H 2.809100 7.021320 4.432152 3.504575 0.000000 36 H 7.770863 9.369085 8.079010 5.293841 5.189719 37 H 9.150059 9.530356 9.187105 5.767122 6.830591 38 H 11.056209 10.482849 10.976195 7.137427 8.952040 39 H 9.440858 8.336231 9.793531 5.012675 8.070629 40 H 7.102163 7.108074 7.730269 2.716212 5.607879 41 H 3.368908 4.894407 4.872212 3.168252 4.475985 42 H 3.388129 6.874901 5.084859 6.928549 6.007206 43 H 2.136695 6.994530 3.768596 6.552640 4.549411 44 H 2.963530 5.171016 2.558607 3.554016 2.463536 45 H 4.145790 4.704936 3.727204 2.415842 3.244876 46 H 4.338617 7.416758 6.383730 2.593178 3.061133 47 H 4.487508 8.574186 6.704165 3.870355 2.512361 48 H 3.169661 7.585847 5.750040 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437209 5.490292 42 H 11.039699 12.288910 13.997009 11.662171 9.535608 43 H 9.619775 11.152335 13.138348 11.558968 9.227518 44 H 5.561293 6.821780 8.794864 8.040374 5.806808 45 H 4.831769 5.590711 7.306860 6.367432 4.283757 46 H 5.850439 6.833831 8.405833 6.368468 4.053216 47 H 5.452659 6.920068 8.816279 7.554330 5.194626 48 H 6.739178 8.085938 9.891294 8.070150 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629435 6.213117 4.703877 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473678 6.490514 6.182867 4.678260 4.364260 47 H 4.832815 6.898151 6.074272 4.791011 4.919632 48 H 3.438897 5.178072 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418594 0.0696894 0.0645943 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 3124.7386621513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000012 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2406 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2582 2464. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 0.000000155 0.000001705 2 9 -0.000001189 0.000000376 0.000001396 3 9 -0.000002918 0.000000284 -0.000001084 4 8 -0.000000578 0.000000028 -0.000000472 5 7 -0.000000140 -0.000000241 0.000000064 6 7 -0.000000097 -0.000000162 -0.000001136 7 7 0.000000192 -0.000000202 -0.000000589 8 7 0.000000389 0.000000009 0.000000284 9 7 0.000003184 -0.000000804 -0.000002183 10 6 0.000000038 0.000000081 -0.000001099 11 6 -0.000000290 -0.000000088 0.000000097 12 6 0.000000193 0.000000093 0.000000298 13 6 -0.000000666 0.000000198 0.000000134 14 6 -0.000000528 0.000000269 0.000000884 15 6 -0.000001260 0.000000372 0.000000788 16 6 0.000000272 0.000000127 0.000000966 17 6 0.000001322 0.000000052 0.000001307 18 6 0.000001135 -0.000000108 0.000000461 19 6 0.000002783 -0.000001100 -0.000001745 20 6 0.000001565 -0.000000292 -0.000000064 21 6 0.000002314 -0.000000394 0.000000117 22 6 0.000002725 -0.000000521 -0.000000484 23 6 0.000002432 -0.000000512 -0.000001150 24 6 0.000001663 -0.000000515 -0.000001293 25 6 0.000001251 -0.000000362 -0.000000786 26 6 -0.000001312 0.000000243 0.000000212 27 6 -0.000001859 0.000000196 -0.000000449 28 6 -0.000002580 0.000000386 -0.000000436 29 6 -0.000002665 0.000000454 0.000000131 30 6 -0.000002222 0.000000517 0.000000827 31 6 -0.000001481 0.000000440 0.000000738 32 1 0.000000027 -0.000000338 -0.000001713 33 1 -0.000000503 0.000000290 0.000000473 34 1 -0.000000146 -0.000000079 -0.000000455 35 1 -0.000000688 0.000000402 0.000001381 36 1 0.000001831 0.000000023 0.000001554 37 1 0.000002556 -0.000000307 0.000000665 38 1 0.000003285 -0.000000611 -0.000000314 39 1 0.000001439 -0.000000602 -0.000001888 40 1 0.000000705 -0.000000284 -0.000000906 41 1 -0.000001685 0.000000114 -0.000000877 42 1 -0.000003219 0.000000569 0.000000132 43 1 -0.000002356 0.000000646 0.000001250 44 1 0.000000061 0.000000163 0.000000883 45 1 0.000000552 -0.000000064 0.000000211 46 1 -0.000001185 0.000000238 0.000000219 47 1 -0.000001217 0.000000422 0.000001196 48 1 -0.000001776 0.000000437 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000068 Search for a local minimum. Step number 95 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 95 DE= 3.18D-12 DEPred=-1.49D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00225 0.00324 0.00377 0.00622 Eigenvalues --- 0.00839 0.00996 0.01167 0.01288 0.01654 Eigenvalues --- 0.01694 0.01821 0.01947 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02233 Eigenvalues --- 0.02240 0.02247 0.02250 0.02260 0.02406 Eigenvalues --- 0.02429 0.02601 0.03509 0.04287 0.04662 Eigenvalues --- 0.04914 0.05236 0.05402 0.05467 0.05617 Eigenvalues --- 0.05631 0.05913 0.06352 0.06931 0.07112 Eigenvalues --- 0.07539 0.08078 0.08553 0.09755 0.12585 Eigenvalues --- 0.15029 0.15671 0.15912 0.15932 0.15976 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16108 0.16180 0.16471 0.17120 Eigenvalues --- 0.19381 0.19724 0.20096 0.21846 0.22065 Eigenvalues --- 0.22507 0.22933 0.23383 0.23787 0.23890 Eigenvalues --- 0.24262 0.24623 0.24875 0.24991 0.25053 Eigenvalues --- 0.25059 0.25322 0.25801 0.26027 0.28388 Eigenvalues --- 0.29454 0.29905 0.30999 0.31766 0.32201 Eigenvalues --- 0.33316 0.33726 0.34452 0.34534 0.34557 Eigenvalues --- 0.34609 0.34795 0.35038 0.35259 0.35398 Eigenvalues --- 0.35435 0.35468 0.35494 0.35538 0.35681 Eigenvalues --- 0.35945 0.36101 0.36154 0.36864 0.38643 Eigenvalues --- 0.40510 0.41517 0.41798 0.42355 0.43058 Eigenvalues --- 0.43709 0.44702 0.45301 0.45711 0.46015 Eigenvalues --- 0.46326 0.46677 0.47051 0.47183 0.47811 Eigenvalues --- 0.48015 0.48866 0.49736 0.51472 0.52405 Eigenvalues --- 0.52891 0.53647 0.55344 0.55430 0.60321 Eigenvalues --- 0.63478 0.68537 1.22688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.02980860D-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= 1.64094481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003044 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66265 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95485 0.00000 0.00000 -0.00003 -0.00003 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07521 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.670944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889992 8.119640 6.736497 2 9 0 -1.797689 10.945868 2.997537 3 9 0 2.390511 9.338965 -0.058560 4 8 0 1.183781 8.321254 4.467298 5 7 0 1.089595 11.288341 4.951501 6 7 0 2.380299 11.056145 5.306964 7 7 0 2.207972 12.979226 4.100061 8 7 0 -0.464178 7.306558 6.529530 9 7 0 3.547520 3.961816 12.095191 10 6 0 2.998414 12.101577 4.772898 11 6 0 1.013097 12.426432 4.230391 12 6 0 0.044729 10.325496 5.218947 13 6 0 0.056092 9.132837 4.226553 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391107 8.101585 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795916 4.484109 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236113 6.214715 10.099585 22 6 0 0.649552 5.596031 10.963727 23 6 0 1.879987 5.119897 10.482088 24 6 0 2.202350 5.275846 9.125377 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171270 9.633480 2.796605 27 6 0 1.243886 9.246873 1.991606 28 6 0 1.344322 9.730056 0.695735 29 6 0 0.411936 10.598506 0.148762 30 6 0 -0.658598 10.996624 0.942505 31 6 0 -0.756403 10.512121 2.236400 32 1 0 4.065648 12.236297 4.884343 33 1 0 0.076052 12.806608 3.845939 34 1 0 1.023085 7.875895 5.318508 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262595 9.018673 37 1 0 -1.176795 6.588304 10.491736 38 1 0 0.400928 5.480840 12.013240 39 1 0 3.152187 4.908330 8.751780 40 1 0 1.554220 6.010522 7.220103 41 1 0 1.994660 8.573251 2.384646 42 1 0 0.525780 10.954943 -0.868328 43 1 0 -1.413918 11.680518 0.572673 44 1 0 -0.909045 10.855436 5.175999 45 1 0 0.183094 9.947469 6.234660 46 1 0 -0.412213 6.443210 3.702359 47 1 0 -2.183662 6.497907 3.645905 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391103 3.503095 5.531108 3.007811 0.000000 6 N 6.200209 4.775060 5.633619 3.101019 1.358744 7 N 7.520346 4.625519 5.529824 4.783360 2.198820 8 N 2.566809 5.243834 7.462095 2.828105 4.556202 9 N 9.351185 12.653677 13.340392 9.098171 10.523862 10 C 7.374610 5.243108 5.598621 4.204417 2.082509 11 C 6.329544 3.407714 5.461210 4.115549 1.349483 12 C 3.972574 2.951953 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860884 2.443115 3.834168 15 C 3.767916 3.930303 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230265 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498191 19 C 8.184978 11.528819 12.421408 8.058349 9.506606 20 C 3.980181 7.574529 9.568785 4.824402 6.287581 21 C 4.688516 8.675334 10.947512 6.178695 7.348602 22 C 6.063535 9.903026 11.769933 7.065114 8.291133 23 C 6.766138 10.172795 11.365142 6.849168 8.322369 24 C 6.302846 9.257423 10.044354 5.657711 7.403348 25 C 4.991145 7.933571 9.077074 4.512046 6.335750 26 C 5.213998 2.374770 3.628187 2.353365 2.868006 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774687 3.621964 2.354609 4.942810 4.899122 30 C 6.842989 2.350161 3.612067 4.793342 4.383301 31 C 5.525128 1.360788 4.067702 3.679825 3.373721 32 H 8.292060 6.293168 5.969330 4.879205 3.124103 33 H 6.254631 2.773634 5.711950 4.661711 2.134168 34 H 4.169205 4.771625 5.737882 0.974027 3.432769 35 H 2.829528 2.319072 6.167319 3.359339 4.030422 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471728 6.698455 7.610589 38 H 6.755549 10.769557 12.828559 8.100744 9.168941 39 H 7.133149 9.698683 9.891045 5.820607 7.707200 40 H 4.943003 7.309104 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844424 42 H 8.805668 4.510377 2.596985 5.986500 5.856573 43 H 7.269894 2.562607 4.511652 5.762013 5.059201 44 H 3.720737 2.354477 6.370821 3.362180 2.057272 45 H 3.610631 3.924190 6.696834 2.601830 2.065473 46 H 4.260962 4.763428 5.512275 2.580577 5.224086 47 H 3.560994 4.511508 6.535880 3.916497 5.947020 48 H 4.658544 3.647242 4.817554 3.286353 5.186906 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862624 6.724720 0.000000 9 N 9.887969 12.125600 7.632667 0.000000 10 C 1.326734 1.359329 6.169887 10.962354 0.000000 11 C 2.214935 1.322987 5.803575 11.829121 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204424 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694154 6.874413 3.148754 10.341543 6.713654 16 C 4.973390 6.488397 1.307174 8.894327 6.195673 17 C 6.467053 8.141609 2.311201 7.761574 7.735590 18 C 5.752731 7.664183 1.378963 6.862529 7.069630 19 C 8.949627 11.195086 6.480854 1.169218 10.077552 20 C 6.247209 8.349355 2.458050 5.398906 7.556204 21 C 7.297552 9.366240 3.740245 4.834653 8.572684 22 C 8.050298 10.200497 4.881435 3.514127 9.282545 23 C 7.891214 10.129506 5.089137 2.593051 9.087882 24 C 6.929920 9.197602 4.239409 3.515103 8.134396 25 C 6.046787 8.269150 2.855915 4.836668 7.321608 26 C 3.633963 4.128095 4.444444 11.403093 4.241460 27 C 3.944173 4.393803 5.222553 11.632755 4.354686 28 C 4.908685 4.784604 6.570934 12.964346 4.998338 29 C 5.539940 4.950388 7.233167 14.021224 5.507425 30 C 5.318547 4.702988 6.698450 13.840605 5.409859 31 C 4.423033 4.283382 5.365817 12.594681 4.801962 32 H 2.100422 2.148954 6.894076 10.987803 1.081461 33 H 3.241646 2.153940 6.143619 12.582988 3.145874 34 H 3.457767 5.378900 2.000667 8.222908 4.696382 35 H 5.080278 5.893563 3.324581 10.951768 6.021822 36 H 7.355826 9.004849 3.354755 7.717033 8.605877 37 H 7.713389 9.651634 4.089351 5.638143 8.974054 38 H 8.942934 11.050321 5.844034 3.495024 10.149071 39 H 7.089301 9.363193 4.875243 3.497223 8.221797 40 H 5.459012 7.663217 2.496104 5.651276 6.721269 41 H 3.854013 4.732945 4.983017 10.861463 4.377254 42 H 6.448543 5.622489 8.307769 15.036208 6.265151 43 H 6.099134 5.219885 7.451018 14.729652 6.106378 44 H 3.298062 3.922234 3.824197 10.735836 4.121116 45 H 2.630112 4.224712 2.735017 9.027360 3.834444 46 H 5.626015 7.052875 2.956512 9.606062 6.692948 47 H 6.660809 7.842206 3.453380 10.519916 7.715253 48 H 5.891713 6.772228 4.156460 11.299703 6.749573 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708458 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098272 4.665254 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825842 8.916103 8.950532 8.913861 9.235412 20 C 7.605845 5.292485 5.289366 4.924616 5.460781 21 C 8.636747 6.387333 6.564551 6.147528 6.741832 22 C 9.598144 7.465665 7.632216 7.344281 7.854456 23 C 9.655086 7.626735 7.652582 7.541517 7.913178 24 C 8.746776 6.739027 6.594034 6.587619 6.859214 25 C 7.684856 5.525037 5.328491 5.224148 5.555849 26 C 3.250384 2.522427 1.519427 2.531618 3.013638 27 C 3.895512 3.607927 2.533544 3.604943 3.644314 28 C 4.458020 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955895 4.385549 3.843104 4.429616 4.712992 31 C 3.282029 3.093901 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112796 6.634671 7.549710 33 H 1.081845 2.835851 3.693488 4.727946 5.891462 34 H 4.678834 2.639628 1.925447 2.493357 3.038001 35 H 4.661556 2.758407 2.164188 1.094523 2.151575 36 H 7.967163 5.605679 5.842035 4.944152 5.711157 37 H 8.836504 6.577311 6.873658 6.320316 7.015025 38 H 10.449342 8.352244 8.607467 8.279324 8.827951 39 H 9.029979 7.175158 6.921701 7.060613 7.207597 40 H 7.098950 4.990209 4.577618 4.591207 4.798220 41 H 4.383747 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452604 5.054859 4.690676 5.112220 5.449762 44 H 2.656470 1.091955 2.190955 2.684761 4.146546 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173271 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583381 10.630249 7.426638 28 C 6.122748 8.518884 7.933442 11.979817 8.807805 29 C 6.565252 8.951561 8.558272 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061914 8.516963 7.751024 10.185352 8.072680 33 H 5.515832 7.240262 7.079809 11.542842 8.082545 34 H 2.491919 4.253090 3.245570 7.158127 3.854792 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902361 6.993501 42 H 7.629357 10.017665 9.636414 14.026525 10.653503 43 H 6.493650 8.696817 8.632101 13.639710 9.852286 44 H 3.085729 4.702784 4.656295 9.625830 5.809358 45 H 2.637745 3.936111 3.486968 7.938660 4.365461 46 H 2.766987 4.826323 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210170 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075175 7.947806 6.724439 27 C 8.782011 9.704682 9.461758 8.220609 7.116983 28 C 10.163061 11.090741 10.831123 9.572621 8.489506 29 C 10.892956 11.918251 11.787620 10.588480 9.427117 30 C 10.339113 11.458733 11.488429 10.386131 9.141880 31 C 8.975972 10.114884 10.198922 9.144987 7.872255 32 H 9.053361 9.629214 9.314237 8.360988 7.699277 33 H 9.091677 10.148115 10.313980 9.439597 8.297570 34 H 5.215725 6.099656 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370145 9.180076 8.803828 7.506895 6.502188 42 H 11.972692 12.989641 12.834079 11.616246 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799326 7.974231 8.296366 7.510672 6.251669 45 H 5.389511 6.443343 6.650229 5.853008 4.671576 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747084 7.898798 8.071280 7.124265 5.824658 48 H 7.806998 8.905296 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128302 5.026621 5.588496 6.201427 6.276414 33 H 3.343487 4.180203 4.582299 4.319450 3.499383 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991282 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131675 37 H 8.384832 9.229296 10.591897 11.206378 10.530414 38 H 10.111554 10.739029 12.125665 12.921164 12.414010 39 H 8.165599 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884748 4.166887 5.139738 5.204240 4.243245 45 H 3.452383 4.429404 5.663515 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330205 47 H 4.012334 4.694848 5.621117 5.981810 5.465587 48 H 2.673331 3.130687 3.898247 4.278012 3.953332 31 32 33 34 35 31 C 0.000000 32 H 5.765115 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334679 5.232329 0.000000 35 H 2.809102 7.021338 4.432188 3.504574 0.000000 36 H 7.770869 9.369029 8.079069 5.293838 5.189718 37 H 9.150062 9.530261 9.187140 5.767117 6.830590 38 H 11.056211 10.482726 10.976212 7.137422 8.952039 39 H 9.440854 8.336100 9.793502 5.012671 8.070629 40 H 7.102159 7.107975 7.730249 2.716207 5.607879 41 H 3.368908 4.894423 4.872139 3.168251 4.475991 42 H 3.388129 6.875009 5.084803 6.928549 6.007214 43 H 2.136695 6.994643 3.768601 6.552640 4.549414 44 H 2.963512 5.171016 2.558622 3.554026 2.463543 45 H 4.145789 4.704925 3.727214 2.415851 3.244855 46 H 4.338610 7.416750 6.383718 2.593184 3.061133 47 H 4.487503 8.574189 6.704179 3.870358 2.512361 48 H 3.169652 7.585874 5.750033 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928777 10.237813 7.437198 5.490284 42 H 11.039704 12.288911 13.997006 11.662162 9.535602 43 H 9.619783 11.152339 13.138350 11.558963 9.227515 44 H 5.561334 6.821815 8.794895 8.040391 5.806826 45 H 4.831758 5.590705 7.306861 6.367443 4.283764 46 H 5.850436 6.833833 8.405837 6.368474 4.053221 47 H 5.452655 6.920069 8.816282 7.554337 5.194632 48 H 6.739176 8.085939 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629419 6.213092 4.703856 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182859 4.678268 4.364260 47 H 4.832825 6.898154 6.074266 4.791022 4.919620 48 H 3.438911 5.178074 4.689216 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418583 0.0696897 0.0645944 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 3124.7383116825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000014 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2873 1487. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000685 0.000000276 0.000001730 2 9 -0.000001046 0.000000549 0.000001379 3 9 -0.000002991 0.000000309 -0.000001026 4 8 -0.000000566 0.000000016 -0.000000526 5 7 0.000000227 0.000000039 -0.000000341 6 7 0.000000321 -0.000000214 -0.000000601 7 7 -0.000000765 0.000000009 -0.000000608 8 7 0.000000489 -0.000000036 0.000000385 9 7 0.000003159 -0.000001054 -0.000002195 10 6 -0.000000017 -0.000000475 -0.000001238 11 6 -0.000000205 0.000000306 -0.000000106 12 6 -0.000000047 0.000000040 0.000000328 13 6 -0.000000593 0.000000013 0.000000246 14 6 -0.000000633 0.000000282 0.000000861 15 6 -0.000001227 0.000000334 0.000000725 16 6 0.000000028 0.000000161 0.000000856 17 6 0.000001367 0.000000000 0.000001241 18 6 0.000001143 -0.000000117 0.000000569 19 6 0.000002830 -0.000000613 -0.000001704 20 6 0.000001583 -0.000000255 -0.000000058 21 6 0.000002301 -0.000000372 0.000000072 22 6 0.000002699 -0.000000545 -0.000000425 23 6 0.000002413 -0.000000716 -0.000001194 24 6 0.000001669 -0.000000550 -0.000001339 25 6 0.000001282 -0.000000345 -0.000000761 26 6 -0.000001359 0.000000290 0.000000183 27 6 -0.000001786 0.000000240 -0.000000456 28 6 -0.000002404 0.000000285 -0.000000441 29 6 -0.000002739 0.000000508 0.000000161 30 6 -0.000002222 0.000000541 0.000000730 31 6 -0.000001608 0.000000402 0.000000818 32 1 0.000000122 -0.000000340 -0.000001717 33 1 -0.000000364 0.000000044 0.000000579 34 1 -0.000000155 -0.000000045 -0.000000424 35 1 -0.000000660 0.000000356 0.000001381 36 1 0.000001809 -0.000000012 0.000001560 37 1 0.000002562 -0.000000321 0.000000647 38 1 0.000003278 -0.000000618 -0.000000318 39 1 0.000001421 -0.000000601 -0.000001885 40 1 0.000000706 -0.000000307 -0.000000890 41 1 -0.000001693 0.000000116 -0.000000916 42 1 -0.000003219 0.000000566 0.000000113 43 1 -0.000002353 0.000000633 0.000001257 44 1 0.000000119 0.000000139 0.000000933 45 1 0.000000599 -0.000000050 0.000000241 46 1 -0.000001178 0.000000243 0.000000216 47 1 -0.000001203 0.000000438 0.000001196 48 1 -0.000001780 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000070 Search for a local minimum. Step number 96 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 96 DE= -1.09D-11 DEPred=-1.67D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00325 0.00373 0.00618 Eigenvalues --- 0.00838 0.00989 0.01169 0.01289 0.01655 Eigenvalues --- 0.01696 0.01821 0.01946 0.02047 0.02050 Eigenvalues --- 0.02099 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02250 0.02260 0.02405 Eigenvalues --- 0.02438 0.02611 0.03491 0.04261 0.04656 Eigenvalues --- 0.04919 0.05239 0.05429 0.05460 0.05617 Eigenvalues --- 0.05631 0.05908 0.06259 0.06954 0.07115 Eigenvalues --- 0.07540 0.08057 0.08563 0.09757 0.12576 Eigenvalues --- 0.15037 0.15678 0.15907 0.15928 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16008 0.16017 Eigenvalues --- 0.16023 0.16108 0.16178 0.16479 0.17121 Eigenvalues --- 0.19386 0.19722 0.20019 0.21814 0.22073 Eigenvalues --- 0.22508 0.22934 0.23391 0.23788 0.23939 Eigenvalues --- 0.24265 0.24625 0.24872 0.24989 0.25052 Eigenvalues --- 0.25059 0.25331 0.25805 0.25995 0.28387 Eigenvalues --- 0.29441 0.29892 0.31022 0.31779 0.32175 Eigenvalues --- 0.33294 0.33718 0.34452 0.34535 0.34557 Eigenvalues --- 0.34609 0.34799 0.35037 0.35259 0.35398 Eigenvalues --- 0.35434 0.35469 0.35494 0.35538 0.35674 Eigenvalues --- 0.35945 0.36111 0.36157 0.36869 0.38687 Eigenvalues --- 0.40526 0.41516 0.41797 0.42355 0.43063 Eigenvalues --- 0.43746 0.44725 0.45306 0.45710 0.45966 Eigenvalues --- 0.46340 0.46677 0.47054 0.47185 0.47806 Eigenvalues --- 0.48016 0.48860 0.49761 0.51451 0.52410 Eigenvalues --- 0.52907 0.53763 0.55316 0.55415 0.60244 Eigenvalues --- 0.63560 0.68501 1.22685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.18802597D-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= 1.74061338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00002 0.00002 2.80027 D16 0.76183 0.00000 0.00000 0.00002 0.00002 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22394 D31 -2.94725 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95487 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07521 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.781899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797660 10.945885 2.997555 3 9 0 2.390511 9.338948 -0.058563 4 8 0 1.183793 8.321246 4.467301 5 7 0 1.089590 11.288354 4.951488 6 7 0 2.380312 11.056171 5.306895 7 7 0 2.207906 12.979270 4.100029 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547494 3.961780 12.095197 10 6 0 2.998389 12.101621 4.772818 11 6 0 1.013044 12.426456 4.230399 12 6 0 0.044748 10.325489 5.218956 13 6 0 0.056107 9.132833 4.226558 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795897 4.484084 11.367619 20 6 0 0.073524 6.373558 8.739151 21 6 0 -0.236119 6.214711 10.099590 22 6 0 0.649541 5.596021 10.963733 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202338 5.275824 9.125384 25 6 0 1.306837 5.895393 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658580 10.996631 0.942517 31 6 0 -0.756382 10.512128 2.236412 32 1 0 4.065626 12.236355 4.884220 33 1 0 0.075978 12.806622 3.845993 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099664 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176798 6.588307 10.491740 38 1 0 0.400915 5.480832 12.013245 39 1 0 3.152173 4.908300 8.751788 40 1 0 1.554215 6.010503 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868322 43 1 0 -1.413895 11.680533 0.572689 44 1 0 -0.909035 10.855415 5.176032 45 1 0 0.183141 9.947461 6.234665 46 1 0 -0.412205 6.443206 3.702367 47 1 0 -2.183653 6.497909 3.645907 48 1 0 -1.231972 7.385323 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235322 4.793259 0.000000 5 N 5.391094 3.503049 5.531112 3.007830 0.000000 6 N 6.200231 4.775004 5.633569 3.101031 1.358744 7 N 7.520323 4.625436 5.529845 4.783397 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556220 9 N 9.351185 12.653675 13.340406 9.098177 10.523904 10 C 7.374618 5.243031 5.598582 4.204442 2.082508 11 C 6.329507 3.407646 5.461256 4.115584 1.349483 12 C 3.972564 2.951945 5.859017 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230259 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498207 19 C 8.184978 11.528816 12.421420 8.058354 9.506645 20 C 3.980181 7.574525 9.568791 4.824406 6.287607 21 C 4.688515 8.675328 10.947517 6.178699 7.348626 22 C 6.063534 9.903021 11.769941 7.065119 8.291163 23 C 6.766138 10.172792 11.365152 6.849173 8.322405 24 C 6.302846 9.257422 10.044365 5.657717 7.403387 25 C 4.991145 7.933570 9.077082 4.512052 6.335784 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774680 3.621964 2.354609 4.942811 4.899103 30 C 6.842981 2.350162 3.612067 4.793343 4.383270 31 C 5.525121 1.360788 4.067702 3.679825 3.373689 32 H 8.292081 6.293086 5.969262 4.879227 3.124103 33 H 6.254565 2.773574 5.712039 4.661747 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432794 35 H 2.829528 2.319078 6.167310 3.359339 4.030410 36 H 2.444223 7.117445 10.618471 6.084381 6.870757 37 H 4.402482 8.691189 11.471731 6.698458 7.610607 38 H 6.755548 10.769550 12.828566 8.100749 9.168970 39 H 7.133149 9.698683 9.891059 5.820613 7.707244 40 H 4.943004 7.309105 8.047174 3.613128 5.763525 41 H 6.557756 4.515181 2.590805 2.249105 3.844441 42 H 8.805660 4.510377 2.596985 5.986501 5.856554 43 H 7.269886 2.562608 4.511652 5.762013 5.059162 44 H 3.720695 2.354485 6.370845 3.362179 2.057270 45 H 3.610648 3.924195 6.696827 2.601818 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535869 3.916495 5.947018 48 H 4.658548 3.647261 4.817541 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862672 6.724746 0.000000 9 N 9.888061 12.125689 7.632667 0.000000 10 C 1.326734 1.359330 6.169932 10.962471 0.000000 11 C 2.214936 1.322986 5.803584 11.829168 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215344 14 C 4.648534 5.826723 2.474496 10.051658 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973417 6.488397 1.307174 8.894328 6.195692 17 C 6.467099 8.141610 2.311201 7.761574 7.735626 18 C 5.752788 7.664208 1.378963 6.862529 7.069683 19 C 8.949716 11.195167 6.480854 1.169218 10.077662 20 C 6.247281 8.349399 2.458050 5.398906 7.556278 21 C 7.297628 9.366282 3.740245 4.834653 8.572762 22 C 8.050381 10.200554 4.881435 3.514127 9.282637 23 C 7.891301 10.129578 5.089138 2.593051 9.087983 24 C 6.930004 9.197679 4.239409 3.515103 8.134497 25 C 6.046864 8.269214 2.855915 4.836668 7.321696 26 C 3.633920 4.128080 4.444445 11.403098 4.241420 27 C 3.944131 4.393816 5.222555 11.632765 4.354656 28 C 4.908630 4.784603 6.570936 12.964357 4.998287 29 C 5.539873 4.950351 7.233167 14.021232 5.507347 30 C 5.318477 4.702922 6.698450 13.840610 5.409772 31 C 4.422974 4.283324 5.365817 12.594684 4.801890 32 H 2.100421 2.148954 6.894134 10.987959 1.081461 33 H 3.241646 2.153940 6.143607 12.583006 3.145874 34 H 3.457803 5.378942 2.000671 8.222912 4.696426 35 H 5.080271 5.893533 3.324582 10.951769 6.021801 36 H 7.355874 9.004847 3.354755 7.717032 8.605915 37 H 7.713460 9.651662 4.089351 5.638143 8.974123 38 H 8.943017 11.050375 5.844034 3.495024 10.149163 39 H 7.089385 9.363282 4.875243 3.497223 8.221904 40 H 5.459083 7.663284 2.496104 5.651275 6.721353 41 H 3.853992 4.732988 4.983020 10.861476 4.377254 42 H 6.448473 5.622449 8.307769 15.036217 6.265068 43 H 6.099060 5.219798 7.451017 14.729655 6.106280 44 H 3.298065 3.922227 3.824171 10.735814 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834452 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842197 3.453377 10.519909 7.715249 48 H 5.891694 6.772216 4.156457 11.299698 6.749552 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708448 2.535940 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395298 2.910386 2.514891 1.500274 2.483939 17 C 7.098253 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825882 8.916103 8.950534 8.913861 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387329 6.564551 6.147528 6.741830 22 C 9.598164 7.465662 7.632217 7.344281 7.854454 23 C 9.655120 7.626734 7.652584 7.541516 7.913174 24 C 8.746818 6.739028 6.594037 6.587619 6.859210 25 C 7.684890 5.525037 5.328493 5.224148 5.555845 26 C 3.250389 2.522428 1.519427 2.531617 3.013638 27 C 3.895548 3.607932 2.533545 3.604939 3.644308 28 C 4.458050 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118878 5.137955 30 C 3.955869 4.385549 3.843104 4.429615 4.712997 31 C 3.281998 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835847 3.693501 4.727929 5.891460 34 H 4.678866 2.639629 1.925447 2.493356 3.037997 35 H 4.661527 2.758410 2.164188 1.094523 2.151576 36 H 7.967139 5.605670 5.842033 4.944152 5.711159 37 H 8.836502 6.577306 6.873658 6.320315 7.015024 38 H 10.449358 8.352241 8.607468 8.279323 8.827949 39 H 9.030032 7.175160 6.921705 7.060613 7.207592 40 H 7.098991 4.990211 4.577622 4.591207 4.798215 41 H 4.383801 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452559 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173283 4.192967 2.779961 2.165080 1.092524 47 H 6.760782 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122746 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951557 8.558271 12.997383 9.579113 30 C 5.852581 8.154452 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061941 8.517017 7.751096 10.185498 8.072779 33 H 5.515802 7.240210 7.079783 11.542853 8.082532 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629354 10.017660 9.636413 14.026533 10.653505 43 H 6.493647 8.696811 8.632098 13.639711 9.852284 44 H 3.085700 4.702743 4.656261 9.625805 5.809328 45 H 2.637761 3.936123 3.486974 7.938652 4.365461 46 H 2.766987 4.826325 4.181337 8.537340 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163064 11.090746 10.831130 9.572629 8.489513 29 C 10.892956 11.918254 11.787625 10.588487 9.427122 30 C 10.339112 11.458733 11.488431 10.386135 9.141883 31 C 8.975970 10.114883 10.198923 9.144990 7.872257 32 H 9.053468 9.629338 9.314372 8.361119 7.699390 33 H 9.091654 10.148102 10.313986 9.439614 8.297580 34 H 5.215730 6.099661 5.915439 4.758489 3.565493 35 H 6.809499 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506905 6.502197 42 H 11.972693 12.989644 12.834085 11.616253 10.474428 43 H 11.046457 12.216908 12.332400 11.280338 10.005756 44 H 6.799292 7.974200 8.296340 7.510650 6.251645 45 H 5.389513 6.443341 6.650223 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910836 47 H 6.747082 7.898795 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128252 5.026573 5.588419 6.201324 6.276309 33 H 3.343520 4.180270 4.582374 4.319506 3.499402 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991276 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978374 9.131669 37 H 8.384831 9.229297 10.591898 11.206376 10.530410 38 H 10.111555 10.739034 12.125670 12.921166 12.414009 39 H 8.165606 8.256191 9.561249 10.672357 10.610105 40 H 5.882667 6.156911 7.513088 8.506374 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884763 4.166906 5.139762 5.204266 4.243268 45 H 3.452381 4.429399 5.663511 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529358 5.330211 47 H 4.012334 4.694842 5.621110 5.981807 5.465590 48 H 2.673332 3.130678 3.898239 4.278011 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765033 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334726 5.232353 0.000000 35 H 2.809099 7.021319 4.432151 3.504575 0.000000 36 H 7.770863 9.369088 8.079008 5.293841 5.189719 37 H 9.150058 9.530358 9.187102 5.767121 6.830590 38 H 11.056209 10.482852 10.976193 7.137427 8.952040 39 H 9.440858 8.336237 9.793533 5.012676 8.070629 40 H 7.102163 7.108079 7.730270 2.716213 5.607879 41 H 3.368908 4.894407 4.872215 3.168252 4.475985 42 H 3.388129 6.874896 5.084861 6.928549 6.007206 43 H 2.136695 6.994525 3.768596 6.552640 4.549410 44 H 2.963531 5.171016 2.558606 3.554016 2.463536 45 H 4.145791 4.704936 3.727203 2.415842 3.244877 46 H 4.338618 7.416759 6.383730 2.593178 3.061133 47 H 4.487508 8.574185 6.704165 3.870355 2.512361 48 H 3.169661 7.585845 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437210 5.490293 42 H 11.039699 12.288910 13.997008 11.662172 9.535609 43 H 9.619775 11.152334 13.138347 11.558969 9.227519 44 H 5.561291 6.821778 8.794862 8.040374 5.806808 45 H 4.831770 5.590710 7.306859 6.367432 4.283757 46 H 5.850439 6.833831 8.405833 6.368467 4.053215 47 H 5.452660 6.920069 8.816279 7.554330 5.194626 48 H 6.739178 8.085938 9.891294 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629435 6.213118 4.703878 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832815 6.898150 6.074272 4.791011 4.919632 48 H 3.438896 5.178072 4.689226 4.427454 4.788096 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7386839505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000013 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2518 1961. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000644 0.000000149 0.000001701 2 9 -0.000001198 0.000000371 0.000001395 3 9 -0.000002916 0.000000283 -0.000001086 4 8 -0.000000580 0.000000032 -0.000000471 5 7 -0.000000148 -0.000000266 0.000000084 6 7 -0.000000128 -0.000000157 -0.000001153 7 7 0.000000231 -0.000000215 -0.000000585 8 7 0.000000381 0.000000010 0.000000282 9 7 0.000003185 -0.000000789 -0.000002183 10 6 0.000000041 0.000000107 -0.000001102 11 6 -0.000000290 -0.000000092 0.000000108 12 6 0.000000207 0.000000098 0.000000295 13 6 -0.000000671 0.000000199 0.000000126 14 6 -0.000000520 0.000000270 0.000000887 15 6 -0.000001263 0.000000374 0.000000791 16 6 0.000000284 0.000000125 0.000000973 17 6 0.000001324 0.000000055 0.000001311 18 6 0.000001136 -0.000000110 0.000000456 19 6 0.000002784 -0.000001131 -0.000001742 20 6 0.000001564 -0.000000293 -0.000000065 21 6 0.000002315 -0.000000397 0.000000116 22 6 0.000002722 -0.000000516 -0.000000487 23 6 0.000002434 -0.000000500 -0.000001151 24 6 0.000001663 -0.000000513 -0.000001293 25 6 0.000001248 -0.000000361 -0.000000786 26 6 -0.000001308 0.000000241 0.000000213 27 6 -0.000001861 0.000000193 -0.000000453 28 6 -0.000002587 0.000000390 -0.000000435 29 6 -0.000002662 0.000000452 0.000000129 30 6 -0.000002222 0.000000517 0.000000831 31 6 -0.000001472 0.000000443 0.000000733 32 1 0.000000023 -0.000000338 -0.000001714 33 1 -0.000000508 0.000000299 0.000000466 34 1 -0.000000146 -0.000000081 -0.000000456 35 1 -0.000000690 0.000000404 0.000001382 36 1 0.000001832 0.000000027 0.000001554 37 1 0.000002555 -0.000000308 0.000000667 38 1 0.000003285 -0.000000611 -0.000000313 39 1 0.000001440 -0.000000602 -0.000001888 40 1 0.000000706 -0.000000283 -0.000000905 41 1 -0.000001686 0.000000115 -0.000000874 42 1 -0.000003219 0.000000570 0.000000133 43 1 -0.000002357 0.000000647 0.000001249 44 1 0.000000058 0.000000163 0.000000883 45 1 0.000000550 -0.000000065 0.000000211 46 1 -0.000001185 0.000000238 0.000000219 47 1 -0.000001218 0.000000421 0.000001195 48 1 -0.000001776 0.000000436 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000074 Search for a local minimum. Step number 97 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 97 DE= 1.23D-11 DEPred=-1.78D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00324 0.00377 0.00622 Eigenvalues --- 0.00839 0.00997 0.01169 0.01288 0.01654 Eigenvalues --- 0.01694 0.01821 0.01948 0.02047 0.02050 Eigenvalues --- 0.02096 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02232 Eigenvalues --- 0.02240 0.02247 0.02250 0.02260 0.02406 Eigenvalues --- 0.02429 0.02602 0.03512 0.04289 0.04663 Eigenvalues --- 0.04915 0.05236 0.05402 0.05467 0.05617 Eigenvalues --- 0.05631 0.05913 0.06356 0.06933 0.07112 Eigenvalues --- 0.07541 0.08079 0.08554 0.09755 0.12585 Eigenvalues --- 0.15028 0.15670 0.15912 0.15933 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16108 0.16180 0.16472 0.17120 Eigenvalues --- 0.19381 0.19734 0.20100 0.21849 0.22065 Eigenvalues --- 0.22507 0.22934 0.23381 0.23787 0.23892 Eigenvalues --- 0.24265 0.24622 0.24875 0.24991 0.25055 Eigenvalues --- 0.25060 0.25331 0.25804 0.26030 0.28398 Eigenvalues --- 0.29456 0.29908 0.31000 0.31762 0.32211 Eigenvalues --- 0.33317 0.33727 0.34452 0.34534 0.34557 Eigenvalues --- 0.34609 0.34797 0.35037 0.35259 0.35398 Eigenvalues --- 0.35434 0.35469 0.35494 0.35538 0.35684 Eigenvalues --- 0.35945 0.36104 0.36157 0.36868 0.38649 Eigenvalues --- 0.40514 0.41518 0.41800 0.42356 0.43054 Eigenvalues --- 0.43711 0.44701 0.45300 0.45706 0.46013 Eigenvalues --- 0.46329 0.46677 0.47053 0.47183 0.47811 Eigenvalues --- 0.48015 0.48866 0.49734 0.51483 0.52402 Eigenvalues --- 0.52901 0.53671 0.55351 0.55431 0.60332 Eigenvalues --- 0.63477 0.68574 1.22690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.07975919D-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= 1.63415111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00002 -0.00002 2.80024 D16 0.76185 -0.00000 0.00000 -0.00002 -0.00002 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00003 -0.00003 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00003 -0.00003 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.945854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119639 6.736496 2 9 0 -1.797690 10.945867 2.997536 3 9 0 2.390511 9.338966 -0.058560 4 8 0 1.183781 8.321254 4.467297 5 7 0 1.089595 11.288340 4.951501 6 7 0 2.380298 11.056144 5.306967 7 7 0 2.207974 12.979225 4.100063 8 7 0 -0.464178 7.306559 6.529530 9 7 0 3.547521 3.961817 12.095190 10 6 0 2.998415 12.101575 4.772901 11 6 0 1.013098 12.426431 4.230391 12 6 0 0.044728 10.325496 5.218947 13 6 0 0.056092 9.132838 4.226553 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273476 7.082553 3.494812 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391106 8.101585 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795917 4.484110 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236113 6.214716 10.099585 22 6 0 0.649552 5.596033 10.963727 23 6 0 1.879988 5.119897 10.482088 24 6 0 2.202350 5.275846 9.125377 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243886 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411936 10.598506 0.148761 30 6 0 -0.658599 10.996624 0.942505 31 6 0 -0.756403 10.512121 2.236400 32 1 0 4.065649 12.236295 4.884347 33 1 0 0.076055 12.806607 3.845937 34 1 0 1.023084 7.875895 5.318508 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262594 9.018672 37 1 0 -1.176794 6.588306 10.491736 38 1 0 0.400929 5.480842 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554220 6.010521 7.220103 41 1 0 1.994660 8.573252 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413919 11.680518 0.572673 44 1 0 -0.909045 10.855437 5.175998 45 1 0 0.183092 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702359 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391103 3.503096 5.531108 3.007810 0.000000 6 N 6.200208 4.775062 5.633620 3.101019 1.358744 7 N 7.520347 4.625522 5.529823 4.783359 2.198820 8 N 2.566809 5.243834 7.462095 2.828105 4.556201 9 N 9.351185 12.653677 13.340392 9.098171 10.523860 10 C 7.374610 5.243110 5.598622 4.204417 2.082509 11 C 6.329545 3.407716 5.461209 4.115548 1.349483 12 C 3.972574 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930303 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542287 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135872 5.498190 19 C 8.184978 11.528819 12.421407 8.058349 9.506605 20 C 3.980181 7.574529 9.568785 4.824401 6.287580 21 C 4.688516 8.675334 10.947511 6.178694 7.348601 22 C 6.063535 9.903026 11.769932 7.065114 8.291132 23 C 6.766138 10.172795 11.365141 6.849168 8.322367 24 C 6.302846 9.257423 10.044354 5.657711 7.403347 25 C 4.991145 7.933572 9.077073 4.512046 6.335749 26 C 5.213998 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774687 3.621964 2.354609 4.942810 4.899123 30 C 6.842989 2.350161 3.612067 4.793342 4.383302 31 C 5.525128 1.360788 4.067702 3.679825 3.373723 32 H 8.292060 6.293171 5.969333 4.879204 3.124103 33 H 6.254634 2.773636 5.711947 4.661710 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432768 35 H 2.829528 2.319072 6.167319 3.359340 4.030422 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691196 11.471728 6.698454 7.610588 38 H 6.755549 10.769556 12.828558 8.100744 9.168939 39 H 7.133149 9.698683 9.891045 5.820607 7.707200 40 H 4.943003 7.309104 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844424 42 H 8.805668 4.510377 2.596985 5.986500 5.856574 43 H 7.269895 2.562607 4.511652 5.762013 5.059202 44 H 3.720739 2.354477 6.370820 3.362180 2.057272 45 H 3.610630 3.924190 6.696834 2.601830 2.065473 46 H 4.260962 4.763427 5.512275 2.580577 5.224086 47 H 3.560994 4.511508 6.535880 3.916497 5.947020 48 H 4.658544 3.647242 4.817554 3.286353 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862622 6.724719 0.000000 9 N 9.887966 12.125597 7.632667 0.000000 10 C 1.326734 1.359329 6.169885 10.962350 0.000000 11 C 2.214935 1.322987 5.803575 11.829119 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148754 10.341543 6.713654 16 C 4.973389 6.488397 1.307174 8.894327 6.195672 17 C 6.467052 8.141609 2.311201 7.761574 7.735589 18 C 5.752729 7.664183 1.378963 6.862529 7.069629 19 C 8.949624 11.195083 6.480854 1.169218 10.077548 20 C 6.247207 8.349354 2.458050 5.398906 7.556201 21 C 7.297549 9.366238 3.740245 4.834653 8.572680 22 C 8.050294 10.200495 4.881435 3.514127 9.282541 23 C 7.891211 10.129504 5.089137 2.593051 9.087878 24 C 6.929918 9.197600 4.239409 3.515103 8.134393 25 C 6.046785 8.269149 2.855915 4.836668 7.321605 26 C 3.633964 4.128096 4.444444 11.403093 4.241461 27 C 3.944174 4.393803 5.222553 11.632755 4.354687 28 C 4.908687 4.784604 6.570934 12.964346 4.998340 29 C 5.539943 4.950390 7.233167 14.021223 5.507428 30 C 5.318549 4.702991 6.698450 13.840605 5.409862 31 C 4.423035 4.283384 5.365817 12.594681 4.801965 32 H 2.100422 2.148954 6.894074 10.987798 1.081461 33 H 3.241646 2.153940 6.143619 12.582987 3.145874 34 H 3.457766 5.378898 2.000667 8.222907 4.696381 35 H 5.080278 5.893564 3.324581 10.951768 6.021822 36 H 7.355824 9.004849 3.354755 7.717033 8.605876 37 H 7.713385 9.651631 4.089351 5.638143 8.974051 38 H 8.942930 11.050318 5.844034 3.495024 10.149067 39 H 7.089299 9.363191 4.875243 3.497223 8.221794 40 H 5.459011 7.663215 2.496104 5.651276 6.721268 41 H 3.854014 4.732943 4.983017 10.861463 4.377254 42 H 6.448546 5.622491 8.307769 15.036208 6.265154 43 H 6.099136 5.219888 7.451018 14.729651 6.106382 44 H 3.298062 3.922234 3.824198 10.735837 4.121116 45 H 2.630112 4.224712 2.735016 9.027360 3.834444 46 H 5.626015 7.052874 2.956512 9.606062 6.692947 47 H 6.660809 7.842206 3.453380 10.519916 7.715254 48 H 5.891714 6.772228 4.156460 11.299703 6.749574 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098273 4.665254 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825840 8.916103 8.950532 8.913861 9.235412 20 C 7.605844 5.292485 5.289366 4.924616 5.460781 21 C 8.636746 6.387332 6.564551 6.147528 6.741832 22 C 9.598142 7.465664 7.632215 7.344281 7.854456 23 C 9.655084 7.626735 7.652582 7.541517 7.913178 24 C 8.746775 6.739027 6.594034 6.587619 6.859214 25 C 7.684856 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895511 3.607927 2.533544 3.604943 3.644314 28 C 4.458019 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955896 4.385549 3.843104 4.429616 4.712992 31 C 3.282030 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727946 5.891462 34 H 4.678833 2.639628 1.925447 2.493357 3.038001 35 H 4.661557 2.758407 2.164188 1.094523 2.151575 36 H 7.967164 5.605679 5.842035 4.944152 5.711156 37 H 8.836503 6.577311 6.873658 6.320315 7.015025 38 H 10.449340 8.352244 8.607467 8.279323 8.827952 39 H 9.029978 7.175158 6.921701 7.060613 7.207597 40 H 7.098950 4.990210 4.577618 4.591207 4.798220 41 H 4.383746 3.860810 2.731996 3.841457 3.759703 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452606 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146546 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583381 10.630249 7.426638 28 C 6.122748 8.518884 7.933442 11.979817 8.807805 29 C 6.565252 8.951561 8.558272 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768295 9.093751 31 C 4.508963 6.789751 6.584484 11.503691 7.752557 32 H 7.061913 8.516961 7.751022 10.185347 8.072677 33 H 5.515833 7.240264 7.079810 11.542841 8.082546 34 H 2.491919 4.253090 3.245570 7.158127 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902361 6.993500 42 H 7.629357 10.017665 9.636414 14.026525 10.653503 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085730 4.702785 4.656296 9.625831 5.809359 45 H 2.637745 3.936111 3.486968 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060634 47 H 2.708764 4.544408 4.408678 9.406186 5.572385 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123137 9.075175 7.947805 6.724439 27 C 8.782010 9.704682 9.461757 8.220608 7.116983 28 C 10.163060 11.090741 10.831122 9.572620 8.489506 29 C 10.892955 11.918251 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198922 9.144987 7.872255 32 H 9.053357 9.629209 9.314233 8.360984 7.699274 33 H 9.091677 10.148115 10.313980 9.439596 8.297571 34 H 5.215725 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370145 9.180076 8.803827 7.506895 6.502188 42 H 11.972692 12.989641 12.834079 11.616246 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799326 7.974232 8.296367 7.510673 6.251670 45 H 5.389511 6.443343 6.650229 5.853009 4.671576 46 H 6.403727 7.387322 7.278054 6.132520 4.910841 47 H 6.747084 7.898799 8.071280 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128304 5.026623 5.588499 6.201431 6.276418 33 H 3.343486 4.180201 4.582296 4.319448 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384832 9.229295 10.591896 11.206377 10.530414 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166886 5.139737 5.204240 4.243244 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529355 5.330204 47 H 4.012334 4.694848 5.621117 5.981810 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765118 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334677 5.232328 0.000000 35 H 2.809102 7.021339 4.432189 3.504575 0.000000 36 H 7.770869 9.369028 8.079071 5.293837 5.189718 37 H 9.150062 9.530257 9.187140 5.767117 6.830590 38 H 11.056210 10.482721 10.976212 7.137422 8.952039 39 H 9.440854 8.336097 9.793501 5.012671 8.070629 40 H 7.102160 7.107973 7.730249 2.716208 5.607879 41 H 3.368908 4.894423 4.872137 3.168251 4.475992 42 H 3.388129 6.875013 5.084802 6.928549 6.007214 43 H 2.136695 6.994647 3.768602 6.552640 4.549414 44 H 2.963512 5.171016 2.558623 3.554026 2.463543 45 H 4.145789 4.704924 3.727214 2.415851 3.244854 46 H 4.338610 7.416750 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704180 3.870359 2.512361 48 H 3.169652 7.585875 5.750033 3.685237 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237812 7.437198 5.490284 42 H 11.039704 12.288911 13.997006 11.662162 9.535602 43 H 9.619784 11.152339 13.138350 11.558963 9.227515 44 H 5.561336 6.821816 8.794895 8.040392 5.806828 45 H 4.831758 5.590704 7.306860 6.367444 4.283766 46 H 5.850436 6.833833 8.405837 6.368474 4.053221 47 H 5.452655 6.920070 8.816283 7.554337 5.194632 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629419 6.213091 4.703856 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490512 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074266 4.791022 4.919619 48 H 3.438911 5.178074 4.689215 4.427452 4.788090 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418583 0.0696897 0.0645944 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 3124.7383001355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000014 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2381 73. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 0.000000279 0.000001728 2 9 -0.000001045 0.000000556 0.000001377 3 9 -0.000002994 0.000000310 -0.000001024 4 8 -0.000000566 0.000000020 -0.000000531 5 7 0.000000241 0.000000038 -0.000000349 6 7 0.000000326 -0.000000214 -0.000000583 7 7 -0.000000798 0.000000011 -0.000000607 8 7 0.000000489 -0.000000037 0.000000389 9 7 0.000003159 -0.000001058 -0.000002196 10 6 -0.000000016 -0.000000489 -0.000001246 11 6 -0.000000199 0.000000330 -0.000000113 12 6 -0.000000054 0.000000040 0.000000327 13 6 -0.000000594 0.000000001 0.000000247 14 6 -0.000000633 0.000000285 0.000000863 15 6 -0.000001228 0.000000333 0.000000724 16 6 0.000000020 0.000000161 0.000000854 17 6 0.000001370 -0.000000000 0.000001241 18 6 0.000001144 -0.000000120 0.000000572 19 6 0.000002829 -0.000000606 -0.000001701 20 6 0.000001583 -0.000000254 -0.000000058 21 6 0.000002301 -0.000000373 0.000000069 22 6 0.000002697 -0.000000544 -0.000000425 23 6 0.000002415 -0.000000719 -0.000001197 24 6 0.000001669 -0.000000550 -0.000001338 25 6 0.000001282 -0.000000343 -0.000000760 26 6 -0.000001358 0.000000291 0.000000184 27 6 -0.000001783 0.000000240 -0.000000459 28 6 -0.000002398 0.000000281 -0.000000441 29 6 -0.000002741 0.000000509 0.000000162 30 6 -0.000002221 0.000000543 0.000000727 31 6 -0.000001609 0.000000402 0.000000820 32 1 0.000000125 -0.000000340 -0.000001718 33 1 -0.000000358 0.000000034 0.000000581 34 1 -0.000000156 -0.000000044 -0.000000423 35 1 -0.000000659 0.000000355 0.000001381 36 1 0.000001808 -0.000000011 0.000001560 37 1 0.000002562 -0.000000323 0.000000648 38 1 0.000003278 -0.000000618 -0.000000318 39 1 0.000001421 -0.000000601 -0.000001886 40 1 0.000000706 -0.000000308 -0.000000889 41 1 -0.000001693 0.000000117 -0.000000916 42 1 -0.000003219 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000121 0.000000137 0.000000936 45 1 0.000000600 -0.000000050 0.000000244 46 1 -0.000001178 0.000000243 0.000000216 47 1 -0.000001202 0.000000438 0.000001196 48 1 -0.000001780 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000074 Search for a local minimum. Step number 98 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 98 DE= 3.32D-11 DEPred=-1.95D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00220 0.00326 0.00373 0.00618 Eigenvalues --- 0.00838 0.00990 0.01170 0.01289 0.01655 Eigenvalues --- 0.01696 0.01822 0.01946 0.02047 0.02050 Eigenvalues --- 0.02099 0.02120 0.02130 0.02154 0.02176 Eigenvalues --- 0.02179 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02250 0.02260 0.02405 Eigenvalues --- 0.02439 0.02613 0.03493 0.04261 0.04657 Eigenvalues --- 0.04920 0.05239 0.05431 0.05460 0.05617 Eigenvalues --- 0.05631 0.05908 0.06257 0.06957 0.07115 Eigenvalues --- 0.07543 0.08056 0.08565 0.09758 0.12575 Eigenvalues --- 0.15037 0.15678 0.15907 0.15928 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16023 0.16108 0.16177 0.16481 0.17122 Eigenvalues --- 0.19386 0.19728 0.20023 0.21815 0.22074 Eigenvalues --- 0.22508 0.22934 0.23390 0.23790 0.23942 Eigenvalues --- 0.24267 0.24625 0.24873 0.24989 0.25053 Eigenvalues --- 0.25060 0.25341 0.25808 0.25995 0.28395 Eigenvalues --- 0.29443 0.29895 0.31025 0.31775 0.32183 Eigenvalues --- 0.33293 0.33719 0.34452 0.34536 0.34557 Eigenvalues --- 0.34609 0.34801 0.35035 0.35259 0.35398 Eigenvalues --- 0.35434 0.35469 0.35494 0.35539 0.35676 Eigenvalues --- 0.35945 0.36114 0.36163 0.36873 0.38697 Eigenvalues --- 0.40532 0.41517 0.41798 0.42356 0.43059 Eigenvalues --- 0.43751 0.44725 0.45306 0.45705 0.45962 Eigenvalues --- 0.46344 0.46677 0.47057 0.47186 0.47805 Eigenvalues --- 0.48017 0.48860 0.49761 0.51463 0.52407 Eigenvalues --- 0.52916 0.53798 0.55324 0.55411 0.60250 Eigenvalues --- 0.63563 0.68532 1.22686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.03682433D-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= 1.73925682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00002 0.00002 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00003 0.00003 1.22394 D31 -2.94725 0.00000 0.00000 0.00003 0.00003 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87418 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.017906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797659 10.945885 2.997555 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288354 4.951488 6 7 0 2.380312 11.056172 5.306893 7 7 0 2.207904 12.979271 4.100029 8 7 0 -0.464175 7.306554 6.529534 9 7 0 3.547493 3.961779 12.095197 10 6 0 2.998389 12.101622 4.772816 11 6 0 1.013043 12.426456 4.230400 12 6 0 0.044748 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795897 4.484084 11.367619 20 6 0 0.073524 6.373557 8.739151 21 6 0 -0.236119 6.214712 10.099590 22 6 0 0.649541 5.596022 10.963733 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202337 5.275822 9.125384 25 6 0 1.306837 5.895392 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730047 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065625 12.236356 4.884217 33 1 0 0.075976 12.806623 3.845995 34 1 0 1.023095 7.875884 5.318510 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176798 6.588309 10.491740 38 1 0 0.400915 5.480833 12.013246 39 1 0 3.152172 4.908299 8.751788 40 1 0 1.554214 6.010502 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868322 43 1 0 -1.413894 11.680533 0.572689 44 1 0 -0.909035 10.855414 5.176033 45 1 0 0.183142 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231972 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503048 5.531112 3.007831 0.000000 6 N 6.200232 4.775002 5.633568 3.101031 1.358744 7 N 7.520323 4.625434 5.529845 4.783398 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653675 13.340407 9.098177 10.523905 10 C 7.374618 5.243029 5.598581 4.204443 2.082508 11 C 6.329506 3.407645 5.461258 4.115584 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421420 8.058354 9.506646 20 C 3.980181 7.574525 9.568791 4.824406 6.287608 21 C 4.688515 8.675328 10.947517 6.178699 7.348627 22 C 6.063534 9.903021 11.769940 7.065119 8.291163 23 C 6.766138 10.172791 11.365152 6.849173 8.322406 24 C 6.302846 9.257422 10.044366 5.657717 7.403388 25 C 4.991145 7.933570 9.077083 4.512052 6.335786 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899103 30 C 6.842981 2.350162 3.612067 4.793343 4.383269 31 C 5.525121 1.360788 4.067702 3.679825 3.373688 32 H 8.292081 6.293084 5.969260 4.879228 3.124103 33 H 6.254564 2.773572 5.712042 4.661748 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432795 35 H 2.829528 2.319078 6.167309 3.359339 4.030410 36 H 2.444223 7.117445 10.618471 6.084381 6.870758 37 H 4.402482 8.691188 11.471731 6.698457 7.610607 38 H 6.755548 10.769550 12.828566 8.100748 9.168970 39 H 7.133149 9.698684 9.891059 5.820613 7.707245 40 H 4.943004 7.309106 8.047174 3.613129 5.763527 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269886 2.562608 4.511652 5.762013 5.059161 44 H 3.720694 2.354485 6.370845 3.362179 2.057270 45 H 3.610649 3.924195 6.696827 2.601817 2.065475 46 H 4.260967 4.763440 5.512271 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647261 4.817540 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862673 6.724747 0.000000 9 N 9.888064 12.125691 7.632667 0.000000 10 C 1.326734 1.359330 6.169934 10.962474 0.000000 11 C 2.214936 1.322986 5.803584 11.829169 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694152 6.874410 3.148752 10.341538 6.713649 16 C 4.973418 6.488397 1.307174 8.894328 6.195692 17 C 6.467100 8.141610 2.311201 7.761574 7.735627 18 C 5.752790 7.664208 1.378963 6.862529 7.069685 19 C 8.949718 11.195169 6.480854 1.169218 10.077664 20 C 6.247283 8.349401 2.458050 5.398906 7.556280 21 C 7.297630 9.366283 3.740245 4.834653 8.572764 22 C 8.050382 10.200554 4.881435 3.514127 9.282639 23 C 7.891303 10.129580 5.089138 2.593051 9.087986 24 C 6.930007 9.197682 4.239409 3.515103 8.134500 25 C 6.046866 8.269216 2.855915 4.836668 7.321698 26 C 3.633919 4.128080 4.444445 11.403098 4.241418 27 C 3.944130 4.393817 5.222555 11.632765 4.354655 28 C 4.908628 4.784603 6.570936 12.964357 4.998285 29 C 5.539871 4.950350 7.233167 14.021232 5.507345 30 C 5.318475 4.702921 6.698449 13.840610 5.409769 31 C 4.422972 4.283322 5.365816 12.594684 4.801888 32 H 2.100421 2.148954 6.894136 10.987963 1.081461 33 H 3.241646 2.153940 6.143607 12.583006 3.145874 34 H 3.457804 5.378943 2.000671 8.222912 4.696427 35 H 5.080270 5.893532 3.324582 10.951769 6.021801 36 H 7.355876 9.004848 3.354755 7.717032 8.605916 37 H 7.713461 9.651662 4.089350 5.638143 8.974124 38 H 8.943019 11.050375 5.844034 3.495024 10.149165 39 H 7.089387 9.363285 4.875243 3.497223 8.221908 40 H 5.459086 7.663286 2.496105 5.651275 6.721356 41 H 3.853992 4.732989 4.983020 10.861476 4.377254 42 H 6.448471 5.622448 8.307769 15.036217 6.265066 43 H 6.099058 5.219795 7.451017 14.729654 6.106277 44 H 3.298065 3.922227 3.824170 10.735813 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834453 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891694 6.772215 4.156457 11.299698 6.749551 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708448 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825883 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387328 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632216 7.344281 7.854454 23 C 9.655121 7.626734 7.652584 7.541516 7.913174 24 C 8.746820 6.739028 6.594037 6.587619 6.859210 25 C 7.684892 5.525037 5.328494 5.224148 5.555845 26 C 3.250389 2.522429 1.519427 2.531616 3.013638 27 C 3.895549 3.607932 2.533545 3.604939 3.644308 28 C 4.458051 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118878 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281997 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835847 3.693502 4.727929 5.891460 34 H 4.678867 2.639629 1.925447 2.493356 3.037996 35 H 4.661526 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836501 6.577305 6.873657 6.320315 7.015024 38 H 10.449358 8.352240 8.607468 8.279323 8.827949 39 H 9.030034 7.175160 6.921705 7.060613 7.207592 40 H 7.098993 4.990212 4.577622 4.591207 4.798215 41 H 4.383802 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452558 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173283 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122746 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093751 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061942 8.517019 7.751098 10.185501 8.072781 33 H 5.515801 7.240209 7.079782 11.542853 8.082532 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017660 9.636413 14.026533 10.653504 43 H 6.493647 8.696810 8.632098 13.639711 9.852284 44 H 3.085699 4.702742 4.656260 9.625804 5.809327 45 H 2.637761 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073874 9.123139 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427122 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975970 10.114883 10.198923 9.144990 7.872257 32 H 9.053470 9.629340 9.314376 8.361122 7.699393 33 H 9.091653 10.148101 10.313986 9.439614 8.297581 34 H 5.215730 6.099660 5.915439 4.758489 3.565493 35 H 6.809499 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502197 42 H 11.972693 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280338 10.005756 44 H 6.799291 7.974199 8.296339 7.510649 6.251645 45 H 5.389512 6.443340 6.650222 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910836 47 H 6.747082 7.898795 8.071275 7.124259 5.824653 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128250 5.026572 5.588417 6.201321 6.276306 33 H 3.343521 4.180272 4.582376 4.319508 3.499403 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384831 9.229297 10.591897 11.206376 10.530410 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561250 10.672357 10.610105 40 H 5.882667 6.156912 7.513089 8.506374 8.316616 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166906 5.139762 5.204266 4.243268 45 H 3.452381 4.429399 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765031 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334728 5.232354 0.000000 35 H 2.809099 7.021318 4.432150 3.504575 0.000000 36 H 7.770863 9.369090 8.079007 5.293841 5.189719 37 H 9.150057 9.530360 9.187100 5.767121 6.830590 38 H 11.056208 10.482855 10.976191 7.137427 8.952040 39 H 9.440858 8.336242 9.793534 5.012676 8.070630 40 H 7.102163 7.108083 7.730272 2.716213 5.607879 41 H 3.368908 4.894406 4.872217 3.168252 4.475985 42 H 3.388129 6.874893 5.084863 6.928549 6.007205 43 H 2.136695 6.994522 3.768596 6.552640 4.549410 44 H 2.963531 5.171016 2.558606 3.554016 2.463536 45 H 4.145791 4.704937 3.727203 2.415841 3.244878 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704165 3.870355 2.512361 48 H 3.169662 7.585845 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437210 5.490294 42 H 11.039698 12.288909 13.997008 11.662172 9.535609 43 H 9.619775 11.152333 13.138346 11.558969 9.227519 44 H 5.561291 6.821776 8.794861 8.040373 5.806808 45 H 4.831770 5.590709 7.306859 6.367432 4.283758 46 H 5.850439 6.833831 8.405834 6.368467 4.053214 47 H 5.452660 6.920069 8.816280 7.554330 5.194625 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213119 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832815 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387011627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000014 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2944 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2388 628. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 0.000000144 0.000001698 2 9 -0.000001205 0.000000367 0.000001395 3 9 -0.000002914 0.000000282 -0.000001088 4 8 -0.000000582 0.000000035 -0.000000471 5 7 -0.000000153 -0.000000284 0.000000097 6 7 -0.000000151 -0.000000153 -0.000001163 7 7 0.000000259 -0.000000225 -0.000000581 8 7 0.000000375 0.000000011 0.000000281 9 7 0.000003186 -0.000000778 -0.000002183 10 6 0.000000043 0.000000126 -0.000001104 11 6 -0.000000291 -0.000000094 0.000000116 12 6 0.000000218 0.000000101 0.000000292 13 6 -0.000000675 0.000000199 0.000000119 14 6 -0.000000514 0.000000271 0.000000890 15 6 -0.000001266 0.000000376 0.000000794 16 6 0.000000293 0.000000124 0.000000978 17 6 0.000001325 0.000000058 0.000001315 18 6 0.000001136 -0.000000112 0.000000452 19 6 0.000002785 -0.000001155 -0.000001739 20 6 0.000001563 -0.000000293 -0.000000066 21 6 0.000002315 -0.000000399 0.000000115 22 6 0.000002720 -0.000000513 -0.000000489 23 6 0.000002436 -0.000000491 -0.000001152 24 6 0.000001662 -0.000000511 -0.000001293 25 6 0.000001246 -0.000000360 -0.000000786 26 6 -0.000001305 0.000000240 0.000000214 27 6 -0.000001862 0.000000190 -0.000000455 28 6 -0.000002593 0.000000393 -0.000000434 29 6 -0.000002660 0.000000450 0.000000128 30 6 -0.000002222 0.000000517 0.000000835 31 6 -0.000001466 0.000000445 0.000000729 32 1 0.000000020 -0.000000338 -0.000001715 33 1 -0.000000512 0.000000305 0.000000461 34 1 -0.000000146 -0.000000083 -0.000000457 35 1 -0.000000690 0.000000406 0.000001382 36 1 0.000001832 0.000000030 0.000001553 37 1 0.000002555 -0.000000308 0.000000668 38 1 0.000003286 -0.000000611 -0.000000312 39 1 0.000001442 -0.000000603 -0.000001888 40 1 0.000000706 -0.000000283 -0.000000904 41 1 -0.000001686 0.000000116 -0.000000872 42 1 -0.000003218 0.000000570 0.000000134 43 1 -0.000002357 0.000000648 0.000001249 44 1 0.000000056 0.000000163 0.000000883 45 1 0.000000549 -0.000000065 0.000000212 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001218 0.000000420 0.000001195 48 1 -0.000001775 0.000000436 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000078 Search for a local minimum. Step number 99 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 99 DE= -7.28D-12 DEPred=-2.02D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00324 0.00377 0.00622 Eigenvalues --- 0.00840 0.00998 0.01170 0.01288 0.01654 Eigenvalues --- 0.01695 0.01821 0.01948 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02250 0.02260 0.02406 Eigenvalues --- 0.02429 0.02604 0.03515 0.04291 0.04665 Eigenvalues --- 0.04917 0.05237 0.05403 0.05467 0.05617 Eigenvalues --- 0.05631 0.05914 0.06359 0.06936 0.07113 Eigenvalues --- 0.07543 0.08079 0.08555 0.09756 0.12585 Eigenvalues --- 0.15027 0.15669 0.15911 0.15934 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16108 0.16180 0.16473 0.17121 Eigenvalues --- 0.19382 0.19743 0.20104 0.21850 0.22065 Eigenvalues --- 0.22507 0.22935 0.23380 0.23788 0.23894 Eigenvalues --- 0.24267 0.24621 0.24876 0.24992 0.25056 Eigenvalues --- 0.25061 0.25342 0.25807 0.26032 0.28406 Eigenvalues --- 0.29459 0.29912 0.31002 0.31758 0.32220 Eigenvalues --- 0.33317 0.33728 0.34452 0.34535 0.34557 Eigenvalues --- 0.34609 0.34799 0.35035 0.35258 0.35398 Eigenvalues --- 0.35434 0.35469 0.35494 0.35538 0.35686 Eigenvalues --- 0.35945 0.36107 0.36162 0.36872 0.38655 Eigenvalues --- 0.40520 0.41519 0.41801 0.42357 0.43050 Eigenvalues --- 0.43714 0.44699 0.45300 0.45701 0.46010 Eigenvalues --- 0.46333 0.46677 0.47055 0.47184 0.47810 Eigenvalues --- 0.48016 0.48866 0.49732 0.51495 0.52400 Eigenvalues --- 0.52910 0.53699 0.55358 0.55434 0.60342 Eigenvalues --- 0.63477 0.68610 1.22692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.88641184D-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= 1.62927416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003428 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00002 -0.00002 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87418 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.155712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119638 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288340 4.951502 6 7 0 2.380298 11.056143 5.306968 7 7 0 2.207976 12.979224 4.100064 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547521 3.961818 12.095190 10 6 0 2.998416 12.101574 4.772903 11 6 0 1.013100 12.426431 4.230391 12 6 0 0.044728 10.325496 5.218947 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391106 8.101584 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795918 4.484111 11.367611 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649553 5.596033 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269756 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243886 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658599 10.996624 0.942505 31 6 0 -0.756404 10.512120 2.236400 32 1 0 4.065649 12.236294 4.884350 33 1 0 0.076056 12.806607 3.845936 34 1 0 1.023084 7.875895 5.318508 35 1 0 -2.099679 8.957343 4.151949 36 1 0 -2.712871 7.262593 9.018672 37 1 0 -1.176793 6.588307 10.491736 38 1 0 0.400930 5.480843 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554220 6.010520 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909045 10.855437 5.175997 45 1 0 0.183091 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702359 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391104 3.503097 5.531108 3.007810 0.000000 6 N 6.200208 4.775063 5.633622 3.101019 1.358744 7 N 7.520348 4.625524 5.529823 4.783358 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351185 12.653677 13.340391 9.098171 10.523859 10 C 7.374610 5.243112 5.598623 4.204416 2.082509 11 C 6.329546 3.407718 5.461208 4.115547 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022858 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498190 19 C 8.184978 11.528819 12.421407 8.058348 9.506604 20 C 3.980181 7.574529 9.568785 4.824401 6.287580 21 C 4.688516 8.675334 10.947511 6.178694 7.348599 22 C 6.063535 9.903026 11.769932 7.065114 8.291131 23 C 6.766138 10.172795 11.365141 6.849167 8.322366 24 C 6.302846 9.257424 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550739 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899123 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373723 32 H 8.292060 6.293173 5.969334 4.879204 3.124103 33 H 6.254635 2.773638 5.711945 4.661709 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432768 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117453 10.618473 6.084379 6.870754 37 H 4.402483 8.691195 11.471728 6.698453 7.610586 38 H 6.755549 10.769556 12.828558 8.100743 9.168938 39 H 7.133149 9.698683 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856574 43 H 7.269895 2.562607 4.511652 5.762013 5.059203 44 H 3.720740 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224086 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658544 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862621 6.724719 0.000000 9 N 9.887963 12.125594 7.632667 0.000000 10 C 1.326734 1.359329 6.169884 10.962347 0.000000 11 C 2.214935 1.322987 5.803575 11.829118 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984909 10.042161 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341543 6.713654 16 C 4.973388 6.488397 1.307174 8.894327 6.195672 17 C 6.467051 8.141609 2.311201 7.761574 7.735589 18 C 5.752728 7.664182 1.378963 6.862529 7.069627 19 C 8.949622 11.195081 6.480854 1.169218 10.077545 20 C 6.247205 8.349352 2.458050 5.398906 7.556200 21 C 7.297547 9.366236 3.740245 4.834653 8.572678 22 C 8.050292 10.200493 4.881435 3.514127 9.282539 23 C 7.891209 10.129502 5.089137 2.593051 9.087876 24 C 6.929916 9.197599 4.239409 3.515103 8.134391 25 C 6.046783 8.269147 2.855915 4.836668 7.321604 26 C 3.633965 4.128096 4.444444 11.403092 4.241462 27 C 3.944175 4.393802 5.222553 11.632754 4.354688 28 C 4.908689 4.784604 6.570934 12.964345 4.998342 29 C 5.539944 4.950391 7.233167 14.021223 5.507429 30 C 5.318551 4.702992 6.698450 13.840605 5.409864 31 C 4.423036 4.283385 5.365816 12.594681 4.801966 32 H 2.100422 2.148954 6.894073 10.987794 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457765 5.378897 2.000667 8.222907 4.696380 35 H 5.080278 5.893565 3.324581 10.951768 6.021823 36 H 7.355824 9.004849 3.354755 7.717033 8.605876 37 H 7.713383 9.651630 4.089350 5.638143 8.974048 38 H 8.942927 11.050316 5.844034 3.495024 10.149064 39 H 7.089298 9.363190 4.875243 3.497223 8.221793 40 H 5.459010 7.663215 2.496104 5.651276 6.721267 41 H 3.854015 4.732942 4.983017 10.861463 4.377254 42 H 6.448548 5.622492 8.307769 15.036207 6.265156 43 H 6.099138 5.219890 7.451018 14.729651 6.106384 44 H 3.298062 3.922234 3.824199 10.735837 4.121116 45 H 2.630112 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453380 10.519917 7.715254 48 H 5.891714 6.772228 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429816 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395309 2.910390 2.514892 1.500274 2.483938 17 C 7.098273 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825839 8.916103 8.950532 8.913861 9.235412 20 C 7.605844 5.292485 5.289366 4.924616 5.460781 21 C 8.636745 6.387332 6.564551 6.147528 6.741832 22 C 9.598141 7.465664 7.632215 7.344281 7.854457 23 C 9.655083 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458019 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955897 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693488 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661557 2.758407 2.164188 1.094523 2.151575 36 H 7.967165 5.605680 5.842036 4.944152 5.711156 37 H 8.836502 6.577310 6.873658 6.320315 7.015025 38 H 10.449339 8.352243 8.607467 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383744 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452607 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146547 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153755 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426638 28 C 6.122748 8.518884 7.933442 11.979817 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503691 7.752557 32 H 7.061912 8.516960 7.751020 10.185343 8.072675 33 H 5.515833 7.240265 7.079810 11.542841 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653503 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085731 4.702786 4.656297 9.625831 5.809360 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406186 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198922 9.144987 7.872255 32 H 9.053354 9.629205 9.314229 8.360982 7.699272 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215725 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370145 9.180075 8.803827 7.506895 6.502188 42 H 11.972692 12.989641 12.834079 11.616246 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510674 6.251671 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747084 7.898799 8.071281 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128305 5.026624 5.588501 6.201433 6.276420 33 H 3.343486 4.180199 4.582295 4.319447 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591896 11.206377 10.530413 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166886 5.139737 5.204239 4.243244 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765120 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334676 5.232327 0.000000 35 H 2.809102 7.021339 4.432190 3.504575 0.000000 36 H 7.770870 9.369027 8.079072 5.293837 5.189718 37 H 9.150061 9.530254 9.187140 5.767116 6.830590 38 H 11.056210 10.482717 10.976211 7.137421 8.952039 39 H 9.440854 8.336095 9.793501 5.012671 8.070629 40 H 7.102160 7.107972 7.730249 2.716208 5.607879 41 H 3.368908 4.894424 4.872135 3.168251 4.475992 42 H 3.388129 6.875016 5.084801 6.928549 6.007214 43 H 2.136695 6.994650 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554026 2.463543 45 H 4.145789 4.704924 3.727214 2.415852 3.244853 46 H 4.338609 7.416750 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704180 3.870359 2.512361 48 H 3.169651 7.585875 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237812 7.437198 5.490284 42 H 11.039705 12.288911 13.997005 11.662162 9.535602 43 H 9.619784 11.152339 13.138349 11.558964 9.227515 44 H 5.561337 6.821816 8.794896 8.040393 5.806829 45 H 4.831758 5.590703 7.306859 6.367445 4.283767 46 H 5.850436 6.833834 8.405837 6.368474 4.053221 47 H 5.452655 6.920070 8.816283 7.554337 5.194632 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471337 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438911 5.178074 4.689215 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696897 0.0645944 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 3124.7382913157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2518 1961. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2338 2225. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 0.000000281 0.000001726 2 9 -0.000001044 0.000000561 0.000001375 3 9 -0.000002997 0.000000311 -0.000001022 4 8 -0.000000565 0.000000022 -0.000000534 5 7 0.000000250 0.000000036 -0.000000355 6 7 0.000000329 -0.000000214 -0.000000571 7 7 -0.000000821 0.000000012 -0.000000605 8 7 0.000000489 -0.000000038 0.000000392 9 7 0.000003159 -0.000001060 -0.000002196 10 6 -0.000000015 -0.000000498 -0.000001252 11 6 -0.000000194 0.000000347 -0.000000118 12 6 -0.000000058 0.000000040 0.000000325 13 6 -0.000000595 -0.000000008 0.000000248 14 6 -0.000000633 0.000000287 0.000000865 15 6 -0.000001228 0.000000333 0.000000724 16 6 0.000000015 0.000000161 0.000000852 17 6 0.000001372 -0.000000000 0.000001241 18 6 0.000001144 -0.000000123 0.000000574 19 6 0.000002829 -0.000000602 -0.000001699 20 6 0.000001584 -0.000000253 -0.000000059 21 6 0.000002301 -0.000000374 0.000000067 22 6 0.000002696 -0.000000544 -0.000000424 23 6 0.000002416 -0.000000722 -0.000001200 24 6 0.000001668 -0.000000551 -0.000001338 25 6 0.000001282 -0.000000341 -0.000000758 26 6 -0.000001358 0.000000293 0.000000185 27 6 -0.000001780 0.000000240 -0.000000462 28 6 -0.000002394 0.000000279 -0.000000441 29 6 -0.000002743 0.000000509 0.000000162 30 6 -0.000002221 0.000000544 0.000000725 31 6 -0.000001610 0.000000402 0.000000822 32 1 0.000000127 -0.000000339 -0.000001720 33 1 -0.000000355 0.000000027 0.000000582 34 1 -0.000000157 -0.000000044 -0.000000422 35 1 -0.000000659 0.000000354 0.000001381 36 1 0.000001807 -0.000000010 0.000001559 37 1 0.000002562 -0.000000324 0.000000648 38 1 0.000003278 -0.000000619 -0.000000318 39 1 0.000001421 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000309 -0.000000888 41 1 -0.000001694 0.000000117 -0.000000915 42 1 -0.000003219 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000122 0.000000136 0.000000938 45 1 0.000000602 -0.000000051 0.000000246 46 1 -0.000001177 0.000000243 0.000000216 47 1 -0.000001202 0.000000438 0.000001196 48 1 -0.000001780 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000078 Search for a local minimum. Step number 100 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 100 DE= -2.23D-11 DEPred=-2.16D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00221 0.00326 0.00373 0.00618 Eigenvalues --- 0.00838 0.00991 0.01172 0.01289 0.01655 Eigenvalues --- 0.01697 0.01822 0.01946 0.02047 0.02050 Eigenvalues --- 0.02099 0.02120 0.02129 0.02154 0.02176 Eigenvalues --- 0.02180 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02249 0.02260 0.02405 Eigenvalues --- 0.02439 0.02616 0.03495 0.04261 0.04657 Eigenvalues --- 0.04922 0.05240 0.05432 0.05460 0.05617 Eigenvalues --- 0.05631 0.05908 0.06257 0.06960 0.07116 Eigenvalues --- 0.07545 0.08056 0.08566 0.09758 0.12575 Eigenvalues --- 0.15038 0.15678 0.15906 0.15929 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16108 0.16177 0.16483 0.17122 Eigenvalues --- 0.19386 0.19735 0.20027 0.21816 0.22075 Eigenvalues --- 0.22508 0.22935 0.23389 0.23792 0.23945 Eigenvalues --- 0.24269 0.24624 0.24874 0.24989 0.25054 Eigenvalues --- 0.25061 0.25351 0.25811 0.25996 0.28403 Eigenvalues --- 0.29445 0.29898 0.31027 0.31771 0.32190 Eigenvalues --- 0.33293 0.33719 0.34452 0.34536 0.34557 Eigenvalues --- 0.34609 0.34803 0.35032 0.35258 0.35398 Eigenvalues --- 0.35434 0.35470 0.35494 0.35539 0.35678 Eigenvalues --- 0.35945 0.36115 0.36169 0.36877 0.38705 Eigenvalues --- 0.40539 0.41517 0.41799 0.42357 0.43055 Eigenvalues --- 0.43755 0.44725 0.45306 0.45701 0.45959 Eigenvalues --- 0.46348 0.46677 0.47059 0.47187 0.47804 Eigenvalues --- 0.48017 0.48859 0.49761 0.51476 0.52405 Eigenvalues --- 0.52924 0.53834 0.55334 0.55407 0.60258 Eigenvalues --- 0.63566 0.68563 1.22687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.65167178D-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= 1.73807140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00003 0.00003 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.189103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945885 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306892 7 7 0 2.207902 12.979272 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095197 10 6 0 2.998388 12.101623 4.772814 11 6 0 1.013042 12.426457 4.230400 12 6 0 0.044748 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273465 7.082552 3.494817 16 6 0 -1.413319 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236119 6.214712 10.099590 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879973 5.119877 10.482095 24 6 0 2.202337 5.275822 9.125384 25 6 0 1.306836 5.895392 8.269762 26 6 0 0.171285 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411948 10.598505 0.148768 30 6 0 -0.658579 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236412 32 1 0 4.065625 12.236357 4.884215 33 1 0 0.075974 12.806623 3.845996 34 1 0 1.023095 7.875884 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176797 6.588310 10.491740 38 1 0 0.400916 5.480834 12.013246 39 1 0 3.152171 4.908297 8.751787 40 1 0 1.554214 6.010500 7.220109 41 1 0 1.994665 8.573234 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176033 45 1 0 0.183143 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503047 5.531112 3.007831 0.000000 6 N 6.200233 4.775001 5.633567 3.101031 1.358744 7 N 7.520322 4.625432 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653675 13.340407 9.098177 10.523906 10 C 7.374618 5.243027 5.598580 4.204443 2.082508 11 C 6.329506 3.407643 5.461259 4.115585 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421420 8.058354 9.506646 20 C 3.980181 7.574525 9.568791 4.824406 6.287608 21 C 4.688515 8.675327 10.947516 6.178699 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365152 6.849173 8.322406 24 C 6.302846 9.257422 10.044366 5.657718 7.403389 25 C 4.991145 7.933570 9.077083 4.512052 6.335787 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393242 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373688 32 H 8.292082 6.293083 5.969258 4.879228 3.124103 33 H 6.254563 2.773571 5.712043 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432795 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117445 10.618471 6.084381 6.870758 37 H 4.402482 8.691188 11.471731 6.698457 7.610607 38 H 6.755548 10.769549 12.828566 8.100748 9.168970 39 H 7.133149 9.698684 9.891060 5.820614 7.707246 40 H 4.943004 7.309106 8.047175 3.613129 5.763528 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059161 44 H 3.720694 2.354485 6.370846 3.362178 2.057270 45 H 3.610649 3.924195 6.696827 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647261 4.817540 3.286349 5.186901 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862674 6.724747 0.000000 9 N 9.888065 12.125693 7.632667 0.000000 10 C 1.326734 1.359330 6.169934 10.962476 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204416 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694152 6.874409 3.148752 10.341538 6.713648 16 C 4.973418 6.488397 1.307174 8.894327 6.195693 17 C 6.467101 8.141611 2.311201 7.761574 7.735628 18 C 5.752791 7.664209 1.378963 6.862529 7.069686 19 C 8.949720 11.195170 6.480854 1.169218 10.077666 20 C 6.247285 8.349401 2.458050 5.398906 7.556282 21 C 7.297630 9.366283 3.740245 4.834653 8.572765 22 C 8.050384 10.200555 4.881435 3.514127 9.282640 23 C 7.891304 10.129581 5.089138 2.593051 9.087988 24 C 6.930008 9.197683 4.239409 3.515103 8.134502 25 C 6.046868 8.269218 2.855915 4.836668 7.321700 26 C 3.633918 4.128079 4.444445 11.403098 4.241418 27 C 3.944129 4.393817 5.222555 11.632765 4.354654 28 C 4.908627 4.784603 6.570936 12.964357 4.998284 29 C 5.539869 4.950349 7.233167 14.021232 5.507344 30 C 5.318474 4.702920 6.698449 13.840610 5.409768 31 C 4.422971 4.283321 5.365816 12.594684 4.801887 32 H 2.100421 2.148954 6.894137 10.987966 1.081461 33 H 3.241646 2.153940 6.143607 12.583006 3.145874 34 H 3.457804 5.378944 2.000671 8.222912 4.696428 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355877 9.004848 3.354755 7.717032 8.605917 37 H 7.713461 9.651662 4.089350 5.638143 8.974124 38 H 8.943020 11.050375 5.844034 3.495024 10.149166 39 H 7.089389 9.363287 4.875244 3.497223 8.221910 40 H 5.459088 7.663288 2.496105 5.651275 6.721358 41 H 3.853991 4.732990 4.983020 10.861476 4.377254 42 H 6.448469 5.622447 8.307769 15.036217 6.265064 43 H 6.099057 5.219794 7.451017 14.729654 6.106275 44 H 3.298065 3.922227 3.824169 10.735813 4.121114 45 H 2.630125 4.224714 2.735023 9.027352 3.834453 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387328 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746821 6.739028 6.594037 6.587619 6.859210 25 C 7.684893 5.525038 5.328494 5.224148 5.555845 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895549 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753712 4.657996 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693502 4.727929 5.891460 34 H 4.678867 2.639629 1.925447 2.493356 3.037996 35 H 4.661526 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577304 6.873657 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030035 7.175161 6.921705 7.060613 7.207592 40 H 7.098994 4.990212 4.577622 4.591207 4.798214 41 H 4.383803 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104891 43 H 4.452557 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846445 4.223289 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517020 7.751099 10.185504 8.072783 33 H 5.515800 7.240208 7.079781 11.542853 8.082532 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636413 14.026533 10.653504 43 H 6.493647 8.696810 8.632098 13.639711 9.852284 44 H 3.085699 4.702741 4.656259 9.625804 5.809326 45 H 2.637761 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198923 9.144990 7.872257 32 H 9.053472 9.629342 9.314378 8.361125 7.699395 33 H 9.091652 10.148100 10.313986 9.439615 8.297581 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809499 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280338 10.005756 44 H 6.799290 7.974198 8.296339 7.510649 6.251645 45 H 5.389512 6.443340 6.650222 5.853000 4.671570 46 H 6.403724 7.387318 7.278049 6.132514 4.910835 47 H 6.747082 7.898795 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128249 5.026571 5.588415 6.201319 6.276304 33 H 3.343522 4.180274 4.582377 4.319509 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561250 10.672358 10.610105 40 H 5.882668 6.156912 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621110 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765029 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334728 5.232354 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369091 8.079006 5.293841 5.189719 37 H 9.150057 9.530361 9.187099 5.767121 6.830590 38 H 11.056208 10.482857 10.976190 7.137426 8.952040 39 H 9.440859 8.336245 9.793535 5.012676 8.070630 40 H 7.102164 7.108085 7.730273 2.716214 5.607879 41 H 3.368908 4.894406 4.872219 3.168252 4.475984 42 H 3.388129 6.874891 5.084865 6.928549 6.007205 43 H 2.136695 6.994520 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558606 3.554015 2.463535 45 H 4.145791 4.704937 3.727203 2.415841 3.244878 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585844 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237821 7.437211 5.490294 42 H 11.039698 12.288909 13.997008 11.662173 9.535610 43 H 9.619775 11.152333 13.138346 11.558969 9.227519 44 H 5.561290 6.821775 8.794860 8.040373 5.806808 45 H 4.831771 5.590708 7.306858 6.367432 4.283758 46 H 5.850439 6.833831 8.405834 6.368467 4.053214 47 H 5.452660 6.920070 8.816280 7.554329 5.194625 48 H 6.739178 8.085938 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213119 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178072 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387138127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000014 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2767 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2776 2661. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000642 0.000000141 0.000001696 2 9 -0.000001210 0.000000365 0.000001394 3 9 -0.000002913 0.000000282 -0.000001090 4 8 -0.000000583 0.000000036 -0.000000470 5 7 -0.000000156 -0.000000296 0.000000106 6 7 -0.000000166 -0.000000151 -0.000001170 7 7 0.000000276 -0.000000232 -0.000000578 8 7 0.000000371 0.000000012 0.000000280 9 7 0.000003186 -0.000000770 -0.000002183 10 6 0.000000044 0.000000139 -0.000001107 11 6 -0.000000291 -0.000000095 0.000000122 12 6 0.000000225 0.000000104 0.000000291 13 6 -0.000000678 0.000000198 0.000000115 14 6 -0.000000510 0.000000271 0.000000892 15 6 -0.000001268 0.000000377 0.000000796 16 6 0.000000299 0.000000124 0.000000982 17 6 0.000001326 0.000000060 0.000001317 18 6 0.000001135 -0.000000114 0.000000450 19 6 0.000002787 -0.000001171 -0.000001736 20 6 0.000001562 -0.000000293 -0.000000066 21 6 0.000002315 -0.000000401 0.000000114 22 6 0.000002717 -0.000000511 -0.000000490 23 6 0.000002437 -0.000000485 -0.000001153 24 6 0.000001662 -0.000000509 -0.000001293 25 6 0.000001245 -0.000000359 -0.000000786 26 6 -0.000001304 0.000000240 0.000000214 27 6 -0.000001863 0.000000188 -0.000000457 28 6 -0.000002596 0.000000395 -0.000000433 29 6 -0.000002659 0.000000449 0.000000127 30 6 -0.000002223 0.000000517 0.000000837 31 6 -0.000001462 0.000000446 0.000000727 32 1 0.000000018 -0.000000338 -0.000001715 33 1 -0.000000515 0.000000309 0.000000457 34 1 -0.000000147 -0.000000084 -0.000000457 35 1 -0.000000691 0.000000407 0.000001383 36 1 0.000001832 0.000000032 0.000001553 37 1 0.000002555 -0.000000309 0.000000669 38 1 0.000003286 -0.000000611 -0.000000311 39 1 0.000001442 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000284 -0.000000904 41 1 -0.000001687 0.000000116 -0.000000870 42 1 -0.000003218 0.000000570 0.000000134 43 1 -0.000002357 0.000000648 0.000001249 44 1 0.000000055 0.000000163 0.000000883 45 1 0.000000547 -0.000000065 0.000000212 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001218 0.000000419 0.000001195 48 1 -0.000001775 0.000000435 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000081 Search for a local minimum. Step number 101 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 101 DE= -2.36D-11 DEPred=-2.19D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 1 Eigenvalues --- 0.00163 0.00226 0.00324 0.00378 0.00623 Eigenvalues --- 0.00840 0.00999 0.01172 0.01288 0.01654 Eigenvalues --- 0.01696 0.01821 0.01949 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02213 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02250 0.02260 0.02406 Eigenvalues --- 0.02429 0.02606 0.03518 0.04292 0.04666 Eigenvalues --- 0.04919 0.05238 0.05404 0.05467 0.05617 Eigenvalues --- 0.05631 0.05914 0.06360 0.06938 0.07113 Eigenvalues --- 0.07545 0.08080 0.08556 0.09756 0.12585 Eigenvalues --- 0.15026 0.15669 0.15911 0.15935 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16108 0.16180 0.16474 0.17121 Eigenvalues --- 0.19383 0.19752 0.20107 0.21852 0.22066 Eigenvalues --- 0.22507 0.22936 0.23379 0.23789 0.23897 Eigenvalues --- 0.24268 0.24620 0.24877 0.24992 0.25057 Eigenvalues --- 0.25062 0.25352 0.25810 0.26033 0.28415 Eigenvalues --- 0.29462 0.29915 0.31003 0.31753 0.32228 Eigenvalues --- 0.33317 0.33729 0.34452 0.34536 0.34557 Eigenvalues --- 0.34609 0.34801 0.35032 0.35258 0.35398 Eigenvalues --- 0.35434 0.35470 0.35494 0.35538 0.35689 Eigenvalues --- 0.35945 0.36109 0.36167 0.36875 0.38661 Eigenvalues --- 0.40526 0.41519 0.41802 0.42358 0.43046 Eigenvalues --- 0.43716 0.44698 0.45300 0.45697 0.46008 Eigenvalues --- 0.46336 0.46677 0.47057 0.47185 0.47810 Eigenvalues --- 0.48016 0.48865 0.49731 0.51508 0.52397 Eigenvalues --- 0.52919 0.53729 0.55363 0.55439 0.60354 Eigenvalues --- 0.63477 0.68642 1.22693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.44854706D-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= 1.62602672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00003 -0.00003 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.301946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889993 8.119638 6.736496 2 9 0 -1.797691 10.945867 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089595 11.288340 4.951502 6 7 0 2.380298 11.056143 5.306970 7 7 0 2.207977 12.979223 4.100064 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547521 3.961818 12.095190 10 6 0 2.998416 12.101574 4.772904 11 6 0 1.013100 12.426430 4.230391 12 6 0 0.044728 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413327 7.884816 5.841461 17 6 0 -2.156261 7.391105 8.101584 18 6 0 -0.861794 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373564 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649553 5.596034 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171269 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996624 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065649 12.236293 4.884352 33 1 0 0.076058 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262592 9.018672 37 1 0 -1.176793 6.588308 10.491736 38 1 0 0.400930 5.480844 12.013240 39 1 0 3.152187 4.908329 8.751779 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175997 45 1 0 0.183090 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503098 5.531108 3.007809 0.000000 6 N 6.200207 4.775064 5.633622 3.101018 1.358744 7 N 7.520348 4.625525 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556201 9 N 9.351185 12.653677 13.340391 9.098170 10.523858 10 C 7.374610 5.243113 5.598624 4.204416 2.082509 11 C 6.329547 3.407719 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498190 19 C 8.184978 11.528819 12.421407 8.058348 9.506603 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947511 6.178694 7.348599 22 C 6.063535 9.903026 11.769932 7.065113 8.291130 23 C 6.766138 10.172795 11.365141 6.849167 8.322366 24 C 6.302846 9.257424 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383303 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292060 6.293174 5.969335 4.879204 3.124103 33 H 6.254636 2.773639 5.711944 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828558 8.100743 9.168937 39 H 7.133149 9.698683 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047164 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887962 12.125593 7.632667 0.000000 10 C 1.326734 1.359329 6.169884 10.962345 0.000000 11 C 2.214935 1.322987 5.803575 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467050 8.141609 2.311201 7.761574 7.735588 18 C 5.752727 7.664182 1.378963 6.862529 7.069627 19 C 8.949620 11.195080 6.480854 1.169218 10.077544 20 C 6.247204 8.349352 2.458050 5.398906 7.556198 21 C 7.297545 9.366235 3.740245 4.834653 8.572676 22 C 8.050290 10.200492 4.881435 3.514127 9.282537 23 C 7.891208 10.129501 5.089137 2.593051 9.087874 24 C 6.929915 9.197598 4.239409 3.515103 8.134390 25 C 6.046782 8.269147 2.855915 4.836668 7.321603 26 C 3.633966 4.128097 4.444444 11.403092 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354688 28 C 4.908689 4.784604 6.570934 12.964345 4.998343 29 C 5.539945 4.950391 7.233166 14.021223 5.507431 30 C 5.318552 4.702993 6.698450 13.840605 5.409865 31 C 4.423037 4.283386 5.365816 12.594681 4.801968 32 H 2.100422 2.148954 6.894072 10.987792 1.081461 33 H 3.241646 2.153940 6.143620 12.582987 3.145874 34 H 3.457764 5.378897 2.000666 8.222907 4.696379 35 H 5.080278 5.893566 3.324581 10.951768 6.021823 36 H 7.355823 9.004850 3.354755 7.717033 8.605875 37 H 7.713381 9.651629 4.089350 5.638143 8.974047 38 H 8.942926 11.050315 5.844034 3.495024 10.149062 39 H 7.089297 9.363189 4.875243 3.497223 8.221791 40 H 5.459010 7.663214 2.496104 5.651276 6.721266 41 H 3.854015 4.732942 4.983017 10.861463 4.377254 42 H 6.448549 5.622493 8.307769 15.036207 6.265158 43 H 6.099139 5.219892 7.451018 14.729651 6.106386 44 H 3.298062 3.922234 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772228 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825838 8.916103 8.950532 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636745 6.387332 6.564551 6.147528 6.741832 22 C 9.598141 7.465664 7.632215 7.344281 7.854457 23 C 9.655083 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604943 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955897 4.385549 3.843104 4.429616 4.712992 31 C 3.282031 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678832 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577310 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383744 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452608 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684761 4.146547 45 H 3.294125 1.092576 2.170771 2.846430 4.223281 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337646 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516959 7.751019 10.185341 8.072673 33 H 5.515834 7.240266 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653503 43 H 6.493650 8.696818 8.632101 13.639710 9.852286 44 H 3.085731 4.702787 4.656298 9.625831 5.809360 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406186 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198921 9.144987 7.872255 32 H 9.053352 9.629203 9.314227 8.360980 7.699271 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506895 6.502188 42 H 11.972691 12.989641 12.834079 11.616246 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510674 6.251671 45 H 5.389510 6.443342 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806998 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128306 5.026625 5.588502 6.201435 6.276422 33 H 3.343485 4.180198 4.582294 4.319447 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591895 11.206377 10.530413 38 H 10.111553 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882662 6.156904 7.513080 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884747 4.166885 5.139736 5.204239 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765121 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432190 3.504575 0.000000 36 H 7.770870 9.369026 8.079073 5.293837 5.189718 37 H 9.150061 9.530252 9.187140 5.767116 6.830589 38 H 11.056210 10.482714 10.976211 7.137421 8.952039 39 H 9.440854 8.336093 9.793501 5.012671 8.070629 40 H 7.102160 7.107971 7.730250 2.716208 5.607879 41 H 3.368908 4.894424 4.872134 3.168251 4.475992 42 H 3.388129 6.875018 5.084800 6.928549 6.007214 43 H 2.136695 6.994652 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558623 3.554027 2.463544 45 H 4.145789 4.704924 3.727214 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928776 10.237812 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152339 13.138349 11.558964 9.227515 44 H 5.561338 6.821816 8.794896 8.040393 5.806829 45 H 4.831758 5.590702 7.306859 6.367445 4.283767 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816283 7.554337 5.194631 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696897 0.0645944 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 3124.7382848967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2231 206. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 0.000000282 0.000001725 2 9 -0.000001043 0.000000565 0.000001375 3 9 -0.000002999 0.000000312 -0.000001021 4 8 -0.000000565 0.000000024 -0.000000537 5 7 0.000000256 0.000000034 -0.000000358 6 7 0.000000330 -0.000000213 -0.000000564 7 7 -0.000000836 0.000000012 -0.000000605 8 7 0.000000489 -0.000000039 0.000000394 9 7 0.000003159 -0.000001061 -0.000002197 10 6 -0.000000014 -0.000000504 -0.000001256 11 6 -0.000000190 0.000000358 -0.000000120 12 6 -0.000000061 0.000000041 0.000000324 13 6 -0.000000595 -0.000000013 0.000000248 14 6 -0.000000633 0.000000289 0.000000866 15 6 -0.000001229 0.000000332 0.000000723 16 6 0.000000012 0.000000160 0.000000851 17 6 0.000001373 -0.000000001 0.000001241 18 6 0.000001145 -0.000000125 0.000000576 19 6 0.000002829 -0.000000600 -0.000001697 20 6 0.000001584 -0.000000252 -0.000000059 21 6 0.000002302 -0.000000375 0.000000066 22 6 0.000002695 -0.000000543 -0.000000424 23 6 0.000002417 -0.000000723 -0.000001201 24 6 0.000001667 -0.000000551 -0.000001338 25 6 0.000001282 -0.000000340 -0.000000757 26 6 -0.000001357 0.000000293 0.000000185 27 6 -0.000001778 0.000000240 -0.000000463 28 6 -0.000002391 0.000000278 -0.000000441 29 6 -0.000002744 0.000000510 0.000000163 30 6 -0.000002221 0.000000544 0.000000724 31 6 -0.000001611 0.000000403 0.000000823 32 1 0.000000128 -0.000000339 -0.000001720 33 1 -0.000000353 0.000000022 0.000000582 34 1 -0.000000157 -0.000000044 -0.000000422 35 1 -0.000000659 0.000000353 0.000001381 36 1 0.000001806 -0.000000009 0.000001559 37 1 0.000002562 -0.000000324 0.000000648 38 1 0.000003278 -0.000000619 -0.000000317 39 1 0.000001421 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000309 -0.000000887 41 1 -0.000001694 0.000000117 -0.000000914 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000123 0.000000135 0.000000939 45 1 0.000000602 -0.000000051 0.000000248 46 1 -0.000001177 0.000000243 0.000000216 47 1 -0.000001202 0.000000438 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000080 Search for a local minimum. Step number 102 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 102 DE= 3.00D-11 DEPred=-2.30D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 -1 Eigenvalues --- 0.00174 0.00221 0.00326 0.00373 0.00618 Eigenvalues --- 0.00838 0.00991 0.01174 0.01290 0.01655 Eigenvalues --- 0.01697 0.01822 0.01947 0.02047 0.02050 Eigenvalues --- 0.02098 0.02120 0.02129 0.02154 0.02176 Eigenvalues --- 0.02180 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02249 0.02260 0.02405 Eigenvalues --- 0.02440 0.02618 0.03497 0.04261 0.04658 Eigenvalues --- 0.04923 0.05241 0.05433 0.05460 0.05617 Eigenvalues --- 0.05631 0.05908 0.06256 0.06963 0.07116 Eigenvalues --- 0.07547 0.08056 0.08568 0.09759 0.12574 Eigenvalues --- 0.15038 0.15677 0.15906 0.15930 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16108 0.16177 0.16484 0.17123 Eigenvalues --- 0.19387 0.19741 0.20033 0.21817 0.22075 Eigenvalues --- 0.22508 0.22936 0.23388 0.23794 0.23948 Eigenvalues --- 0.24271 0.24623 0.24874 0.24989 0.25055 Eigenvalues --- 0.25062 0.25361 0.25814 0.25997 0.28411 Eigenvalues --- 0.29447 0.29901 0.31028 0.31767 0.32198 Eigenvalues --- 0.33293 0.33720 0.34452 0.34537 0.34557 Eigenvalues --- 0.34609 0.34805 0.35030 0.35258 0.35398 Eigenvalues --- 0.35433 0.35470 0.35494 0.35539 0.35680 Eigenvalues --- 0.35945 0.36117 0.36176 0.36881 0.38711 Eigenvalues --- 0.40545 0.41518 0.41800 0.42358 0.43051 Eigenvalues --- 0.43760 0.44725 0.45306 0.45697 0.45957 Eigenvalues --- 0.46351 0.46677 0.47061 0.47187 0.47803 Eigenvalues --- 0.48018 0.48859 0.49761 0.51489 0.52402 Eigenvalues --- 0.52932 0.53872 0.55346 0.55404 0.60269 Eigenvalues --- 0.63568 0.68592 1.22689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.06049429D-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= 1.73719650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003570 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.303868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306891 7 7 0 2.207902 12.979272 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095197 10 6 0 2.998388 12.101623 4.772814 11 6 0 1.013041 12.426457 4.230400 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236119 6.214712 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119877 10.482095 24 6 0 2.202337 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942517 31 6 0 -0.756381 10.512128 2.236413 32 1 0 4.065624 12.236358 4.884213 33 1 0 0.075973 12.806623 3.845997 34 1 0 1.023096 7.875884 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588310 10.491741 38 1 0 0.400916 5.480834 12.013246 39 1 0 3.152171 4.908297 8.751787 40 1 0 1.554213 6.010500 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413894 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183143 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200233 4.775000 5.633566 3.101032 1.358744 7 N 7.520322 4.625431 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523906 10 C 7.374619 5.243026 5.598580 4.204444 2.082508 11 C 6.329505 3.407643 5.461259 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831758 4.135875 5.498208 19 C 8.184978 11.528816 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365152 6.849173 8.322406 24 C 6.302846 9.257422 10.044366 5.657718 7.403389 25 C 4.991145 7.933570 9.077083 4.512052 6.335787 26 C 5.213993 2.374770 3.628187 2.353366 2.867994 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292082 6.293082 5.969257 4.879228 3.124103 33 H 6.254562 2.773570 5.712044 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707247 40 H 4.943004 7.309106 8.047175 3.613129 5.763529 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720694 2.354485 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647261 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724747 0.000000 9 N 9.888066 12.125694 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962477 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467102 8.141611 2.311201 7.761574 7.735629 18 C 5.752791 7.664209 1.378963 6.862529 7.069686 19 C 8.949720 11.195171 6.480854 1.169218 10.077667 20 C 6.247285 8.349402 2.458050 5.398906 7.556282 21 C 7.297631 9.366283 3.740245 4.834653 8.572765 22 C 8.050384 10.200555 4.881435 3.514127 9.282641 23 C 7.891305 10.129582 5.089138 2.593051 9.087989 24 C 6.930009 9.197684 4.239410 3.515103 8.134503 25 C 6.046869 8.269219 2.855915 4.836668 7.321701 26 C 3.633918 4.128079 4.444445 11.403098 4.241417 27 C 3.944129 4.393817 5.222555 11.632765 4.354654 28 C 4.908626 4.784603 6.570936 12.964357 4.998283 29 C 5.539868 4.950349 7.233167 14.021232 5.507343 30 C 5.318473 4.702919 6.698449 13.840610 5.409767 31 C 4.422970 4.283320 5.365816 12.594684 4.801886 32 H 2.100421 2.148954 6.894137 10.987967 1.081461 33 H 3.241646 2.153940 6.143606 12.583006 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696428 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355878 9.004848 3.354755 7.717032 8.605918 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943020 11.050376 5.844034 3.495024 10.149166 39 H 7.089391 9.363288 4.875244 3.497223 8.221911 40 H 5.459090 7.663289 2.496105 5.651275 6.721360 41 H 3.853991 4.732990 4.983020 10.861476 4.377254 42 H 6.448468 5.622447 8.307769 15.036217 6.265063 43 H 6.099056 5.219793 7.451017 14.729654 6.106274 44 H 3.298065 3.922226 3.824169 10.735813 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626020 7.052889 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636757 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746821 6.739028 6.594037 6.587619 6.859210 25 C 7.684893 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693502 4.727929 5.891460 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577304 6.873657 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030036 7.175161 6.921706 7.060613 7.207591 40 H 7.098995 4.990213 4.577622 4.591207 4.798214 41 H 4.383804 3.860817 2.731997 3.841453 3.759693 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452557 5.054857 4.690676 5.112220 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517021 7.751100 10.185505 8.072784 33 H 5.515800 7.240208 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702741 4.656259 9.625803 5.809326 45 H 2.637762 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947810 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198922 9.144990 7.872257 32 H 9.053473 9.629343 9.314379 8.361127 7.699397 33 H 9.091652 10.148100 10.313985 9.439615 8.297581 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280338 10.005757 44 H 6.799289 7.974197 8.296339 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128249 5.026570 5.588414 6.201318 6.276303 33 H 3.343523 4.180275 4.582378 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561250 10.672358 10.610105 40 H 5.882668 6.156912 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765028 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232355 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369092 8.079005 5.293841 5.189719 37 H 9.150057 9.530361 9.187098 5.767121 6.830590 38 H 11.056208 10.482858 10.976190 7.137426 8.952040 39 H 9.440859 8.336247 9.793536 5.012676 8.070630 40 H 7.102164 7.108087 7.730273 2.716214 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874890 5.084865 6.928549 6.007205 43 H 2.136695 6.994519 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727203 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585844 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928781 10.237820 7.437211 5.490294 42 H 11.039698 12.288909 13.997008 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561290 6.821774 8.794859 8.040373 5.806808 45 H 4.831771 5.590708 7.306858 6.367432 4.283758 46 H 5.850438 6.833832 8.405834 6.368466 4.053214 47 H 5.452660 6.920070 8.816280 7.554329 5.194625 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213120 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898150 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387226536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3127 1610. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000642 0.000000139 0.000001694 2 9 -0.000001213 0.000000363 0.000001393 3 9 -0.000002912 0.000000282 -0.000001091 4 8 -0.000000584 0.000000037 -0.000000470 5 7 -0.000000157 -0.000000303 0.000000111 6 7 -0.000000176 -0.000000150 -0.000001173 7 7 0.000000287 -0.000000237 -0.000000577 8 7 0.000000368 0.000000013 0.000000279 9 7 0.000003186 -0.000000765 -0.000002183 10 6 0.000000044 0.000000147 -0.000001108 11 6 -0.000000292 -0.000000095 0.000000125 12 6 0.000000229 0.000000105 0.000000290 13 6 -0.000000680 0.000000198 0.000000112 14 6 -0.000000507 0.000000271 0.000000893 15 6 -0.000001269 0.000000377 0.000000797 16 6 0.000000303 0.000000124 0.000000984 17 6 0.000001327 0.000000061 0.000001318 18 6 0.000001135 -0.000000115 0.000000448 19 6 0.000002788 -0.000001182 -0.000001734 20 6 0.000001562 -0.000000293 -0.000000066 21 6 0.000002315 -0.000000402 0.000000114 22 6 0.000002716 -0.000000509 -0.000000491 23 6 0.000002437 -0.000000481 -0.000001154 24 6 0.000001662 -0.000000509 -0.000001293 25 6 0.000001244 -0.000000358 -0.000000786 26 6 -0.000001302 0.000000239 0.000000215 27 6 -0.000001863 0.000000187 -0.000000458 28 6 -0.000002599 0.000000396 -0.000000432 29 6 -0.000002658 0.000000448 0.000000126 30 6 -0.000002223 0.000000517 0.000000839 31 6 -0.000001460 0.000000447 0.000000725 32 1 0.000000017 -0.000000338 -0.000001716 33 1 -0.000000516 0.000000312 0.000000455 34 1 -0.000000147 -0.000000085 -0.000000458 35 1 -0.000000691 0.000000407 0.000001383 36 1 0.000001832 0.000000033 0.000001553 37 1 0.000002554 -0.000000309 0.000000669 38 1 0.000003286 -0.000000611 -0.000000310 39 1 0.000001443 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000284 -0.000000903 41 1 -0.000001687 0.000000117 -0.000000869 42 1 -0.000003218 0.000000570 0.000000134 43 1 -0.000002357 0.000000648 0.000001248 44 1 0.000000055 0.000000163 0.000000883 45 1 0.000000547 -0.000000065 0.000000212 46 1 -0.000001184 0.000000237 0.000000219 47 1 -0.000001218 0.000000419 0.000001195 48 1 -0.000001775 0.000000435 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000083 Search for a local minimum. Step number 103 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 103 DE= -3.00D-11 DEPred=-2.30D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 1 Eigenvalues --- 0.00162 0.00226 0.00324 0.00378 0.00623 Eigenvalues --- 0.00840 0.01000 0.01174 0.01288 0.01654 Eigenvalues --- 0.01696 0.01822 0.01949 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02179 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02248 0.02250 0.02260 0.02406 Eigenvalues --- 0.02429 0.02607 0.03520 0.04292 0.04667 Eigenvalues --- 0.04920 0.05238 0.05405 0.05467 0.05617 Eigenvalues --- 0.05631 0.05914 0.06362 0.06940 0.07114 Eigenvalues --- 0.07547 0.08080 0.08558 0.09757 0.12584 Eigenvalues --- 0.15026 0.15669 0.15910 0.15936 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16108 0.16180 0.16476 0.17121 Eigenvalues --- 0.19384 0.19761 0.20110 0.21854 0.22067 Eigenvalues --- 0.22507 0.22937 0.23379 0.23790 0.23901 Eigenvalues --- 0.24270 0.24619 0.24878 0.24992 0.25058 Eigenvalues --- 0.25063 0.25362 0.25812 0.26035 0.28423 Eigenvalues --- 0.29464 0.29919 0.31004 0.31747 0.32236 Eigenvalues --- 0.33317 0.33729 0.34452 0.34536 0.34557 Eigenvalues --- 0.34609 0.34803 0.35030 0.35258 0.35398 Eigenvalues --- 0.35434 0.35471 0.35494 0.35539 0.35691 Eigenvalues --- 0.35945 0.36112 0.36173 0.36879 0.38666 Eigenvalues --- 0.40532 0.41520 0.41803 0.42359 0.43042 Eigenvalues --- 0.43720 0.44697 0.45300 0.45694 0.46007 Eigenvalues --- 0.46339 0.46677 0.47059 0.47185 0.47809 Eigenvalues --- 0.48017 0.48865 0.49731 0.51520 0.52395 Eigenvalues --- 0.52928 0.53762 0.55367 0.55448 0.60368 Eigenvalues --- 0.63477 0.68672 1.22695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.81160181D-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= 1.62398537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003599 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.397048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119638 6.736496 2 9 0 -1.797691 10.945866 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288340 4.951502 6 7 0 2.380297 11.056143 5.306970 7 7 0 2.207977 12.979223 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101574 4.772905 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156261 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214717 10.099585 22 6 0 0.649554 5.596034 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884353 33 1 0 0.076058 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262592 9.018672 37 1 0 -1.176793 6.588308 10.491736 38 1 0 0.400930 5.480844 12.013240 39 1 0 3.152187 4.908329 8.751779 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183090 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775064 5.633623 3.101018 1.358744 7 N 7.520348 4.625526 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523858 10 C 7.374610 5.243114 5.598625 4.204415 2.082509 11 C 6.329547 3.407720 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041952 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506603 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947511 6.178694 7.348598 22 C 6.063535 9.903026 11.769932 7.065113 8.291129 23 C 6.766138 10.172795 11.365141 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403346 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293175 5.969336 4.879203 3.124103 33 H 6.254637 2.773639 5.711943 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828558 8.100743 9.168937 39 H 7.133149 9.698684 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047165 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887961 12.125592 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962344 0.000000 11 C 2.214935 1.322987 5.803574 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215349 14 C 4.648531 5.826733 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467050 8.141609 2.311201 7.761574 7.735588 18 C 5.752726 7.664181 1.378963 6.862529 7.069626 19 C 8.949619 11.195079 6.480854 1.169218 10.077543 20 C 6.247203 8.349351 2.458050 5.398906 7.556198 21 C 7.297544 9.366234 3.740245 4.834653 8.572675 22 C 8.050289 10.200491 4.881435 3.514127 9.282536 23 C 7.891207 10.129500 5.089137 2.593051 9.087873 24 C 6.929915 9.197598 4.239409 3.515103 8.134389 25 C 6.046782 8.269146 2.855915 4.836668 7.321602 26 C 3.633966 4.128097 4.444444 11.403092 4.241463 27 C 3.944176 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702994 6.698450 13.840605 5.409866 31 C 4.423038 4.283387 5.365816 12.594681 4.801968 32 H 2.100422 2.148954 6.894071 10.987790 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696379 35 H 5.080279 5.893566 3.324581 10.951768 6.021823 36 H 7.355823 9.004850 3.354755 7.717033 8.605875 37 H 7.713380 9.651628 4.089350 5.638143 8.974046 38 H 8.942924 11.050314 5.844034 3.495024 10.149061 39 H 7.089297 9.363188 4.875243 3.497223 8.221791 40 H 5.459010 7.663214 2.496104 5.651276 6.721266 41 H 3.854015 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622493 8.307769 15.036207 6.265159 43 H 6.099140 5.219892 7.451018 14.729651 6.106387 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825838 8.916103 8.950532 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465664 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895510 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990211 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452608 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516959 7.751018 10.185339 8.072672 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055946 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406186 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947806 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053351 9.629202 9.314226 8.360979 7.699270 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506895 6.502188 42 H 11.972691 12.989641 12.834079 11.616246 10.474422 43 H 11.046459 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296368 7.510674 6.251672 45 H 5.389510 6.443342 6.650230 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026625 5.588503 6.201436 6.276423 33 H 3.343485 4.180198 4.582293 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229295 10.591895 11.206377 10.530413 38 H 10.111552 10.739028 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765122 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334675 5.232327 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079074 5.293837 5.189718 37 H 9.150061 9.530250 9.187140 5.767116 6.830589 38 H 11.056210 10.482713 10.976211 7.137421 8.952039 39 H 9.440854 8.336092 9.793501 5.012671 8.070629 40 H 7.102160 7.107971 7.730250 2.716209 5.607879 41 H 3.368908 4.894424 4.872133 3.168251 4.475992 42 H 3.388129 6.875019 5.084799 6.928549 6.007214 43 H 2.136695 6.994653 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237812 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561338 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590702 7.306859 6.367445 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816283 7.554336 5.194631 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213090 4.703855 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382803283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3114 785. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2637 30. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000692 0.000000283 0.000001725 2 9 -0.000001043 0.000000567 0.000001374 3 9 -0.000003001 0.000000312 -0.000001020 4 8 -0.000000564 0.000000026 -0.000000539 5 7 0.000000259 0.000000033 -0.000000359 6 7 0.000000331 -0.000000213 -0.000000560 7 7 -0.000000844 0.000000013 -0.000000604 8 7 0.000000489 -0.000000039 0.000000395 9 7 0.000003159 -0.000001062 -0.000002197 10 6 -0.000000013 -0.000000507 -0.000001258 11 6 -0.000000187 0.000000364 -0.000000122 12 6 -0.000000063 0.000000041 0.000000324 13 6 -0.000000596 -0.000000016 0.000000249 14 6 -0.000000632 0.000000290 0.000000867 15 6 -0.000001229 0.000000332 0.000000723 16 6 0.000000009 0.000000160 0.000000850 17 6 0.000001374 -0.000000001 0.000001241 18 6 0.000001145 -0.000000126 0.000000577 19 6 0.000002829 -0.000000599 -0.000001696 20 6 0.000001584 -0.000000252 -0.000000059 21 6 0.000002302 -0.000000375 0.000000065 22 6 0.000002695 -0.000000543 -0.000000424 23 6 0.000002418 -0.000000724 -0.000001202 24 6 0.000001667 -0.000000551 -0.000001338 25 6 0.000001281 -0.000000339 -0.000000757 26 6 -0.000001357 0.000000294 0.000000186 27 6 -0.000001777 0.000000240 -0.000000464 28 6 -0.000002389 0.000000277 -0.000000441 29 6 -0.000002745 0.000000510 0.000000163 30 6 -0.000002220 0.000000544 0.000000723 31 6 -0.000001611 0.000000403 0.000000824 32 1 0.000000129 -0.000000339 -0.000001721 33 1 -0.000000352 0.000000020 0.000000583 34 1 -0.000000157 -0.000000044 -0.000000422 35 1 -0.000000659 0.000000353 0.000001381 36 1 0.000001806 -0.000000009 0.000001559 37 1 0.000002562 -0.000000325 0.000000649 38 1 0.000003278 -0.000000619 -0.000000317 39 1 0.000001421 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000309 -0.000000887 41 1 -0.000001694 0.000000117 -0.000000913 42 1 -0.000003218 0.000000567 0.000000113 43 1 -0.000002353 0.000000633 0.000001258 44 1 0.000000123 0.000000135 0.000000939 45 1 0.000000603 -0.000000051 0.000000248 46 1 -0.000001177 0.000000243 0.000000216 47 1 -0.000001201 0.000000437 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000081 Search for a local minimum. Step number 104 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 104 DE= 4.55D-12 DEPred=-2.40D-11 R=-1.90D-01 Trust test=-1.90D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00174 0.00221 0.00327 0.00373 0.00618 Eigenvalues --- 0.00838 0.00992 0.01175 0.01290 0.01655 Eigenvalues --- 0.01698 0.01822 0.01947 0.02047 0.02050 Eigenvalues --- 0.02098 0.02120 0.02129 0.02154 0.02176 Eigenvalues --- 0.02180 0.02206 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02249 0.02260 0.02405 Eigenvalues --- 0.02440 0.02619 0.03499 0.04261 0.04658 Eigenvalues --- 0.04925 0.05241 0.05433 0.05460 0.05617 Eigenvalues --- 0.05631 0.05909 0.06256 0.06965 0.07116 Eigenvalues --- 0.07550 0.08055 0.08570 0.09760 0.12574 Eigenvalues --- 0.15038 0.15677 0.15905 0.15931 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16109 0.16177 0.16486 0.17123 Eigenvalues --- 0.19387 0.19746 0.20039 0.21818 0.22076 Eigenvalues --- 0.22508 0.22936 0.23388 0.23796 0.23951 Eigenvalues --- 0.24273 0.24623 0.24875 0.24990 0.25056 Eigenvalues --- 0.25063 0.25371 0.25817 0.25998 0.28419 Eigenvalues --- 0.29450 0.29904 0.31030 0.31762 0.32206 Eigenvalues --- 0.33293 0.33720 0.34452 0.34538 0.34557 Eigenvalues --- 0.34609 0.34807 0.35028 0.35258 0.35398 Eigenvalues --- 0.35433 0.35471 0.35494 0.35539 0.35683 Eigenvalues --- 0.35946 0.36118 0.36182 0.36884 0.38717 Eigenvalues --- 0.40552 0.41519 0.41801 0.42359 0.43047 Eigenvalues --- 0.43764 0.44725 0.45305 0.45694 0.45956 Eigenvalues --- 0.46354 0.46677 0.47063 0.47188 0.47802 Eigenvalues --- 0.48019 0.48858 0.49762 0.51502 0.52399 Eigenvalues --- 0.52940 0.53911 0.55360 0.55403 0.60282 Eigenvalues --- 0.63569 0.68619 1.22690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.31439051D-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= 1.73661111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003622 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84281 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.376354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998388 12.101623 4.772813 11 6 0 1.013041 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861793 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214712 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202337 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236358 4.884212 33 1 0 0.075973 12.806624 3.845997 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588310 10.491741 38 1 0 0.400916 5.480834 12.013246 39 1 0 3.152170 4.908296 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525791 10.954941 -0.868321 43 1 0 -1.413893 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.775000 5.633566 3.101032 1.358744 7 N 7.520322 4.625431 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523906 10 C 7.374619 5.243026 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461259 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930317 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286252 8.831757 4.135875 5.498208 19 C 8.184978 11.528815 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365152 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335787 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539232 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383268 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293081 5.969257 4.879229 3.124103 33 H 6.254562 2.773570 5.712045 4.661749 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707248 40 H 4.943004 7.309106 8.047175 3.613129 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511523 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888067 12.125694 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962478 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949721 11.195172 6.480854 1.169218 10.077668 20 C 6.247286 8.349402 2.458050 5.398906 7.556283 21 C 7.297631 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282641 23 C 7.891306 10.129582 5.089138 2.593051 9.087989 24 C 6.930010 9.197685 4.239410 3.515103 8.134504 25 C 6.046870 8.269219 2.855915 4.836668 7.321702 26 C 3.633917 4.128079 4.444445 11.403098 4.241417 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908626 4.784603 6.570935 12.964357 4.998283 29 C 5.539868 4.950349 7.233167 14.021232 5.507342 30 C 5.318473 4.702918 6.698449 13.840610 5.409766 31 C 4.422970 4.283320 5.365816 12.594683 4.801886 32 H 2.100421 2.148954 6.894138 10.987968 1.081461 33 H 3.241646 2.153940 6.143606 12.583006 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355878 9.004848 3.354755 7.717032 8.605918 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089391 9.363289 4.875244 3.497223 8.221912 40 H 5.459090 7.663290 2.496105 5.651275 6.721361 41 H 3.853990 4.732990 4.983020 10.861476 4.377254 42 H 6.448468 5.622447 8.307769 15.036217 6.265063 43 H 6.099055 5.219792 7.451017 14.729654 6.106273 44 H 3.298065 3.922226 3.824169 10.735812 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891693 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636757 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859210 25 C 7.684893 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458052 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727929 5.891460 34 H 4.678868 2.639629 1.925447 2.493357 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030037 7.175161 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383804 3.860817 2.731997 3.841453 3.759692 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979826 8.807808 29 C 6.565249 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517021 7.751100 10.185506 8.072785 33 H 5.515800 7.240207 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702741 4.656259 9.625803 5.809325 45 H 2.637762 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408678 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198922 9.144990 7.872257 32 H 9.053473 9.629344 9.314380 8.361128 7.699398 33 H 9.091651 10.148100 10.313985 9.439615 8.297582 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280338 10.005757 44 H 6.799289 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026570 5.588414 6.201317 6.276302 33 H 3.343523 4.180275 4.582379 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002705 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561250 10.672358 10.610105 40 H 5.882668 6.156912 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465590 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765028 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232355 0.000000 35 H 2.809099 7.021318 4.432149 3.504575 0.000000 36 H 7.770863 9.369093 8.079005 5.293841 5.189719 37 H 9.150057 9.530362 9.187097 5.767121 6.830590 38 H 11.056208 10.482858 10.976189 7.137426 8.952040 39 H 9.440859 8.336248 9.793536 5.012676 8.070630 40 H 7.102164 7.108088 7.730273 2.716214 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874889 5.084866 6.928549 6.007205 43 H 2.136695 6.994518 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928780 10.237820 7.437211 5.490294 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561289 6.821774 8.794859 8.040373 5.806808 45 H 4.831771 5.590708 7.306858 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053214 47 H 5.452660 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629436 6.213120 4.703879 0.000000 45 H 4.471329 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387287009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2377 575. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000641 0.000000138 0.000001693 2 9 -0.000001215 0.000000362 0.000001393 3 9 -0.000002912 0.000000281 -0.000001092 4 8 -0.000000584 0.000000038 -0.000000469 5 7 -0.000000157 -0.000000307 0.000000114 6 7 -0.000000182 -0.000000150 -0.000001174 7 7 0.000000293 -0.000000240 -0.000000576 8 7 0.000000367 0.000000013 0.000000279 9 7 0.000003186 -0.000000763 -0.000002184 10 6 0.000000045 0.000000151 -0.000001109 11 6 -0.000000293 -0.000000094 0.000000127 12 6 0.000000232 0.000000106 0.000000289 13 6 -0.000000681 0.000000197 0.000000110 14 6 -0.000000505 0.000000271 0.000000894 15 6 -0.000001270 0.000000378 0.000000797 16 6 0.000000306 0.000000124 0.000000986 17 6 0.000001327 0.000000062 0.000001319 18 6 0.000001135 -0.000000116 0.000000447 19 6 0.000002789 -0.000001188 -0.000001733 20 6 0.000001562 -0.000000293 -0.000000066 21 6 0.000002315 -0.000000402 0.000000113 22 6 0.000002715 -0.000000508 -0.000000492 23 6 0.000002438 -0.000000478 -0.000001155 24 6 0.000001663 -0.000000508 -0.000001294 25 6 0.000001244 -0.000000358 -0.000000786 26 6 -0.000001302 0.000000239 0.000000214 27 6 -0.000001863 0.000000186 -0.000000459 28 6 -0.000002600 0.000000397 -0.000000432 29 6 -0.000002657 0.000000448 0.000000125 30 6 -0.000002223 0.000000517 0.000000840 31 6 -0.000001458 0.000000448 0.000000724 32 1 0.000000017 -0.000000338 -0.000001716 33 1 -0.000000516 0.000000313 0.000000453 34 1 -0.000000147 -0.000000085 -0.000000458 35 1 -0.000000691 0.000000408 0.000001383 36 1 0.000001832 0.000000034 0.000001552 37 1 0.000002554 -0.000000310 0.000000670 38 1 0.000003286 -0.000000611 -0.000000310 39 1 0.000001443 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000284 -0.000000903 41 1 -0.000001688 0.000000117 -0.000000869 42 1 -0.000003218 0.000000570 0.000000135 43 1 -0.000002357 0.000000649 0.000001248 44 1 0.000000054 0.000000163 0.000000883 45 1 0.000000546 -0.000000065 0.000000213 46 1 -0.000001183 0.000000237 0.000000219 47 1 -0.000001218 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000084 Search for a local minimum. Step number 105 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 105 DE= 2.77D-11 DEPred=-2.38D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00226 0.00324 0.00378 0.00623 Eigenvalues --- 0.00840 0.01001 0.01175 0.01289 0.01654 Eigenvalues --- 0.01697 0.01822 0.01949 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02130 0.02155 0.02176 Eigenvalues --- 0.02180 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02248 0.02249 0.02260 0.02406 Eigenvalues --- 0.02430 0.02609 0.03522 0.04293 0.04667 Eigenvalues --- 0.04922 0.05239 0.05405 0.05467 0.05617 Eigenvalues --- 0.05631 0.05914 0.06363 0.06942 0.07114 Eigenvalues --- 0.07549 0.08080 0.08559 0.09758 0.12584 Eigenvalues --- 0.15025 0.15669 0.15909 0.15937 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16108 0.16180 0.16477 0.17121 Eigenvalues --- 0.19385 0.19769 0.20113 0.21855 0.22067 Eigenvalues --- 0.22507 0.22937 0.23378 0.23791 0.23904 Eigenvalues --- 0.24271 0.24619 0.24878 0.24992 0.25059 Eigenvalues --- 0.25064 0.25372 0.25815 0.26036 0.28432 Eigenvalues --- 0.29467 0.29922 0.31005 0.31742 0.32244 Eigenvalues --- 0.33317 0.33730 0.34452 0.34537 0.34557 Eigenvalues --- 0.34609 0.34805 0.35028 0.35257 0.35398 Eigenvalues --- 0.35434 0.35471 0.35494 0.35539 0.35693 Eigenvalues --- 0.35945 0.36114 0.36179 0.36883 0.38670 Eigenvalues --- 0.40540 0.41521 0.41804 0.42360 0.43038 Eigenvalues --- 0.43723 0.44696 0.45299 0.45692 0.46005 Eigenvalues --- 0.46342 0.46677 0.47061 0.47186 0.47808 Eigenvalues --- 0.48017 0.48864 0.49731 0.51533 0.52392 Eigenvalues --- 0.52936 0.53797 0.55370 0.55460 0.60384 Eigenvalues --- 0.63478 0.68700 1.22696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.03184283D-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= 1.62276156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84281 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.455664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736496 2 9 0 -1.797692 10.945866 2.997535 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979223 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258613 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879988 5.119898 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884354 33 1 0 0.076059 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220102 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633623 3.101018 1.358744 7 N 7.520349 4.625526 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523858 10 C 7.374610 5.243114 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365141 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293175 5.969337 4.879203 3.124103 33 H 6.254638 2.773640 5.711943 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047165 3.613122 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720741 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862620 6.724718 0.000000 9 N 9.887960 12.125592 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962343 0.000000 11 C 2.214935 1.322987 5.803574 11.829117 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467050 8.141609 2.311201 7.761574 7.735588 18 C 5.752726 7.664181 1.378963 6.862529 7.069626 19 C 8.949619 11.195079 6.480854 1.169218 10.077542 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297544 9.366234 3.740245 4.834653 8.572675 22 C 8.050289 10.200491 4.881435 3.514127 9.282535 23 C 7.891206 10.129500 5.089137 2.593051 9.087872 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046782 8.269146 2.855915 4.836668 7.321602 26 C 3.633966 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702994 6.698450 13.840605 5.409867 31 C 4.423038 4.283387 5.365816 12.594681 4.801969 32 H 2.100422 2.148954 6.894071 10.987789 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021823 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974045 38 H 8.942924 11.050313 5.844034 3.495024 10.149060 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459010 7.663214 2.496104 5.651276 6.721266 41 H 3.854015 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622494 8.307769 15.036207 6.265159 43 H 6.099140 5.219893 7.451018 14.729651 6.106387 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891715 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950532 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352243 8.607466 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173270 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061912 8.516959 7.751018 10.185339 8.072672 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947806 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053350 9.629201 9.314225 8.360979 7.699270 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506895 6.502188 42 H 11.972691 12.989640 12.834078 11.616246 10.474422 43 H 11.046459 12.216910 12.332399 11.280335 10.005754 44 H 6.799327 7.974233 8.296368 7.510674 6.251672 45 H 5.389510 6.443342 6.650230 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588503 6.201437 6.276424 33 H 3.343485 4.180197 4.582293 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739027 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610099 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232327 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767116 6.830589 38 H 11.056210 10.482712 10.976211 7.137421 8.952039 39 H 9.440854 8.336092 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894424 4.872133 3.168251 4.475992 42 H 3.388129 6.875020 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306859 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554336 5.194631 48 H 6.739175 8.085940 9.891297 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382771003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1160 294. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000693 0.000000284 0.000001724 2 9 -0.000001043 0.000000568 0.000001374 3 9 -0.000003001 0.000000313 -0.000001020 4 8 -0.000000564 0.000000027 -0.000000540 5 7 0.000000260 0.000000031 -0.000000360 6 7 0.000000330 -0.000000213 -0.000000558 7 7 -0.000000848 0.000000013 -0.000000604 8 7 0.000000488 -0.000000039 0.000000396 9 7 0.000003159 -0.000001062 -0.000002197 10 6 -0.000000013 -0.000000508 -0.000001259 11 6 -0.000000185 0.000000368 -0.000000123 12 6 -0.000000063 0.000000041 0.000000323 13 6 -0.000000596 -0.000000018 0.000000249 14 6 -0.000000632 0.000000291 0.000000867 15 6 -0.000001229 0.000000332 0.000000723 16 6 0.000000008 0.000000159 0.000000850 17 6 0.000001374 -0.000000001 0.000001241 18 6 0.000001145 -0.000000126 0.000000578 19 6 0.000002829 -0.000000598 -0.000001695 20 6 0.000001585 -0.000000252 -0.000000060 21 6 0.000002302 -0.000000376 0.000000064 22 6 0.000002694 -0.000000543 -0.000000424 23 6 0.000002418 -0.000000724 -0.000001203 24 6 0.000001667 -0.000000551 -0.000001338 25 6 0.000001281 -0.000000338 -0.000000756 26 6 -0.000001357 0.000000294 0.000000186 27 6 -0.000001776 0.000000241 -0.000000465 28 6 -0.000002388 0.000000276 -0.000000441 29 6 -0.000002745 0.000000510 0.000000163 30 6 -0.000002220 0.000000545 0.000000722 31 6 -0.000001611 0.000000403 0.000000824 32 1 0.000000129 -0.000000339 -0.000001721 33 1 -0.000000352 0.000000018 0.000000583 34 1 -0.000000157 -0.000000044 -0.000000422 35 1 -0.000000659 0.000000353 0.000001381 36 1 0.000001806 -0.000000009 0.000001559 37 1 0.000002562 -0.000000325 0.000000649 38 1 0.000003279 -0.000000619 -0.000000317 39 1 0.000001421 -0.000000601 -0.000001886 40 1 0.000000707 -0.000000309 -0.000000887 41 1 -0.000001694 0.000000117 -0.000000913 42 1 -0.000003218 0.000000567 0.000000114 43 1 -0.000002354 0.000000633 0.000001258 44 1 0.000000124 0.000000134 0.000000940 45 1 0.000000603 -0.000000051 0.000000249 46 1 -0.000001177 0.000000243 0.000000216 47 1 -0.000001201 0.000000437 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000082 Search for a local minimum. Step number 106 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 106 DE= -1.96D-11 DEPred=-2.46D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 1 Eigenvalues --- 0.00174 0.00221 0.00327 0.00373 0.00618 Eigenvalues --- 0.00838 0.00993 0.01177 0.01290 0.01656 Eigenvalues --- 0.01698 0.01822 0.01948 0.02047 0.02050 Eigenvalues --- 0.02098 0.02120 0.02129 0.02154 0.02176 Eigenvalues --- 0.02180 0.02206 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02249 0.02260 0.02405 Eigenvalues --- 0.02441 0.02621 0.03501 0.04261 0.04659 Eigenvalues --- 0.04926 0.05242 0.05434 0.05460 0.05617 Eigenvalues --- 0.05631 0.05909 0.06257 0.06967 0.07116 Eigenvalues --- 0.07552 0.08055 0.08572 0.09760 0.12574 Eigenvalues --- 0.15038 0.15677 0.15905 0.15931 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16109 0.16177 0.16488 0.17123 Eigenvalues --- 0.19388 0.19751 0.20046 0.21819 0.22077 Eigenvalues --- 0.22508 0.22937 0.23387 0.23798 0.23953 Eigenvalues --- 0.24274 0.24622 0.24876 0.24990 0.25057 Eigenvalues --- 0.25064 0.25380 0.25820 0.25999 0.28427 Eigenvalues --- 0.29452 0.29908 0.31031 0.31756 0.32213 Eigenvalues --- 0.33293 0.33721 0.34453 0.34538 0.34557 Eigenvalues --- 0.34609 0.34809 0.35026 0.35258 0.35398 Eigenvalues --- 0.35433 0.35471 0.35494 0.35539 0.35685 Eigenvalues --- 0.35946 0.36119 0.36190 0.36888 0.38721 Eigenvalues --- 0.40560 0.41519 0.41802 0.42360 0.43043 Eigenvalues --- 0.43767 0.44724 0.45305 0.45691 0.45956 Eigenvalues --- 0.46357 0.46677 0.47065 0.47189 0.47802 Eigenvalues --- 0.48019 0.48857 0.49762 0.51514 0.52397 Eigenvalues --- 0.52947 0.53950 0.55372 0.55404 0.60298 Eigenvalues --- 0.63570 0.68646 1.22691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.46279854D-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= 1.73625022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.419999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998388 12.101624 4.772813 11 6 0 1.013041 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884818 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861793 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236358 4.884212 33 1 0 0.075973 12.806624 3.845997 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480835 12.013246 39 1 0 3.152170 4.908296 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525791 10.954941 -0.868321 43 1 0 -1.413893 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.775000 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523906 10 C 7.374619 5.243025 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930318 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831757 4.135875 5.498208 19 C 8.184978 11.528815 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365152 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539232 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293081 5.969256 4.879229 3.124103 33 H 6.254561 2.773570 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707248 40 H 4.943004 7.309106 8.047175 3.613129 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856552 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511524 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888067 12.125694 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962478 0.000000 11 C 2.214936 1.322986 5.803584 11.829170 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949721 11.195172 6.480854 1.169218 10.077668 20 C 6.247286 8.349402 2.458050 5.398906 7.556283 21 C 7.297632 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282641 23 C 7.891306 10.129582 5.089138 2.593051 9.087990 24 C 6.930010 9.197685 4.239410 3.515103 8.134504 25 C 6.046870 8.269220 2.855915 4.836668 7.321703 26 C 3.633917 4.128079 4.444445 11.403098 4.241417 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908626 4.784603 6.570935 12.964357 4.998283 29 C 5.539868 4.950348 7.233167 14.021232 5.507342 30 C 5.318472 4.702918 6.698449 13.840610 5.409766 31 C 4.422969 4.283320 5.365816 12.594683 4.801885 32 H 2.100421 2.148954 6.894138 10.987969 1.081461 33 H 3.241646 2.153940 6.143606 12.583006 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605918 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089392 9.363289 4.875244 3.497223 8.221913 40 H 5.459091 7.663291 2.496105 5.651275 6.721361 41 H 3.853990 4.732991 4.983020 10.861476 4.377254 42 H 6.448467 5.622447 8.307769 15.036217 6.265062 43 H 6.099055 5.219792 7.451017 14.729654 6.106273 44 H 3.298065 3.922226 3.824169 10.735812 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891692 6.772214 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859210 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281995 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493357 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827950 39 H 9.030037 7.175161 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759692 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656460 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979826 8.807808 29 C 6.565248 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061943 8.517022 7.751101 10.185507 8.072785 33 H 5.515800 7.240207 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702741 4.656259 9.625803 5.809325 45 H 2.637762 3.936124 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408678 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114882 10.198922 9.144990 7.872257 32 H 9.053474 9.629344 9.314381 8.361128 7.699398 33 H 9.091651 10.148099 10.313985 9.439615 8.297582 34 H 5.215729 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280338 10.005757 44 H 6.799289 7.974197 8.296338 7.510649 6.251644 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201317 6.276302 33 H 3.343523 4.180275 4.582379 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165606 8.256192 9.561251 10.672358 10.610105 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465589 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334729 5.232355 0.000000 35 H 2.809099 7.021318 4.432148 3.504575 0.000000 36 H 7.770863 9.369093 8.079005 5.293841 5.189719 37 H 9.150057 9.530362 9.187097 5.767121 6.830590 38 H 11.056208 10.482859 10.976189 7.137426 8.952040 39 H 9.440859 8.336249 9.793536 5.012676 8.070630 40 H 7.102164 7.108089 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872220 3.168252 4.475984 42 H 3.388129 6.874888 5.084866 6.928549 6.007205 43 H 2.136695 6.994517 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928780 10.237820 7.437211 5.490294 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561289 6.821774 8.794858 8.040373 5.806808 45 H 4.831771 5.590708 7.306857 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053214 47 H 5.452660 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703879 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387327945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2259 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2823 1521. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000641 0.000000137 0.000001693 2 9 -0.000001216 0.000000361 0.000001393 3 9 -0.000002911 0.000000281 -0.000001092 4 8 -0.000000585 0.000000038 -0.000000469 5 7 -0.000000156 -0.000000309 0.000000115 6 7 -0.000000185 -0.000000150 -0.000001175 7 7 0.000000296 -0.000000242 -0.000000575 8 7 0.000000366 0.000000013 0.000000279 9 7 0.000003186 -0.000000761 -0.000002184 10 6 0.000000045 0.000000154 -0.000001109 11 6 -0.000000294 -0.000000093 0.000000128 12 6 0.000000233 0.000000107 0.000000289 13 6 -0.000000682 0.000000197 0.000000109 14 6 -0.000000504 0.000000271 0.000000894 15 6 -0.000001270 0.000000378 0.000000798 16 6 0.000000307 0.000000124 0.000000986 17 6 0.000001328 0.000000063 0.000001319 18 6 0.000001135 -0.000000116 0.000000447 19 6 0.000002789 -0.000001192 -0.000001733 20 6 0.000001561 -0.000000293 -0.000000066 21 6 0.000002315 -0.000000403 0.000000113 22 6 0.000002714 -0.000000507 -0.000000492 23 6 0.000002438 -0.000000477 -0.000001155 24 6 0.000001663 -0.000000508 -0.000001294 25 6 0.000001243 -0.000000358 -0.000000786 26 6 -0.000001301 0.000000239 0.000000214 27 6 -0.000001863 0.000000185 -0.000000460 28 6 -0.000002601 0.000000398 -0.000000432 29 6 -0.000002657 0.000000447 0.000000125 30 6 -0.000002223 0.000000517 0.000000840 31 6 -0.000001458 0.000000448 0.000000723 32 1 0.000000017 -0.000000338 -0.000001716 33 1 -0.000000516 0.000000314 0.000000453 34 1 -0.000000148 -0.000000085 -0.000000458 35 1 -0.000000691 0.000000408 0.000001383 36 1 0.000001832 0.000000035 0.000001552 37 1 0.000002554 -0.000000310 0.000000670 38 1 0.000003286 -0.000000611 -0.000000310 39 1 0.000001444 -0.000000603 -0.000001888 40 1 0.000000707 -0.000000284 -0.000000903 41 1 -0.000001688 0.000000118 -0.000000869 42 1 -0.000003217 0.000000570 0.000000135 43 1 -0.000002357 0.000000649 0.000001248 44 1 0.000000054 0.000000163 0.000000883 45 1 0.000000546 -0.000000065 0.000000213 46 1 -0.000001183 0.000000236 0.000000219 47 1 -0.000001218 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000084 Search for a local minimum. Step number 107 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 107 DE= -4.55D-13 DEPred=-2.42D-11 R= 1.88D-02 Trust test= 1.88D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 1 Eigenvalues --- 0.00162 0.00226 0.00325 0.00377 0.00623 Eigenvalues --- 0.00840 0.01001 0.01176 0.01289 0.01654 Eigenvalues --- 0.01697 0.01822 0.01950 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02129 0.02155 0.02176 Eigenvalues --- 0.02180 0.02207 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02248 0.02249 0.02260 0.02406 Eigenvalues --- 0.02430 0.02610 0.03523 0.04293 0.04668 Eigenvalues --- 0.04923 0.05239 0.05406 0.05467 0.05617 Eigenvalues --- 0.05631 0.05914 0.06363 0.06943 0.07114 Eigenvalues --- 0.07552 0.08081 0.08561 0.09758 0.12584 Eigenvalues --- 0.15025 0.15669 0.15909 0.15937 0.15975 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16108 0.16180 0.16478 0.17121 Eigenvalues --- 0.19386 0.19777 0.20117 0.21856 0.22068 Eigenvalues --- 0.22507 0.22938 0.23378 0.23792 0.23908 Eigenvalues --- 0.24273 0.24618 0.24879 0.24993 0.25060 Eigenvalues --- 0.25065 0.25381 0.25818 0.26037 0.28440 Eigenvalues --- 0.29469 0.29924 0.31006 0.31736 0.32252 Eigenvalues --- 0.33317 0.33731 0.34452 0.34537 0.34557 Eigenvalues --- 0.34609 0.34807 0.35026 0.35257 0.35398 Eigenvalues --- 0.35434 0.35472 0.35494 0.35539 0.35695 Eigenvalues --- 0.35945 0.36116 0.36185 0.36887 0.38673 Eigenvalues --- 0.40548 0.41522 0.41806 0.42362 0.43034 Eigenvalues --- 0.43726 0.44695 0.45299 0.45689 0.46004 Eigenvalues --- 0.46345 0.46677 0.47063 0.47186 0.47807 Eigenvalues --- 0.48018 0.48863 0.49731 0.51545 0.52390 Eigenvalues --- 0.52944 0.53833 0.55371 0.55476 0.60401 Eigenvalues --- 0.63478 0.68726 1.22697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.15783530D-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= 1.62205902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003662 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.490201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797692 10.945866 2.997535 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979222 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879988 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884355 33 1 0 0.076059 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633624 3.101018 1.358744 7 N 7.520349 4.625527 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243115 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461207 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365141 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293176 5.969337 4.879203 3.124103 33 H 6.254638 2.773640 5.711942 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319071 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047165 3.613123 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059205 44 H 3.720742 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862619 6.724718 0.000000 9 N 9.887960 12.125591 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962343 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735588 18 C 5.752726 7.664181 1.378963 6.862529 7.069626 19 C 8.949619 11.195079 6.480854 1.169218 10.077542 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297543 9.366234 3.740245 4.834653 8.572675 22 C 8.050288 10.200490 4.881435 3.514127 9.282535 23 C 7.891206 10.129499 5.089137 2.593051 9.087872 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046781 8.269146 2.855915 4.836668 7.321602 26 C 3.633967 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908691 4.784604 6.570934 12.964345 4.998344 29 C 5.539947 4.950392 7.233166 14.021223 5.507432 30 C 5.318553 4.702995 6.698450 13.840605 5.409867 31 C 4.423038 4.283387 5.365816 12.594681 4.801969 32 H 2.100422 2.148954 6.894071 10.987789 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021824 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974045 38 H 8.942923 11.050313 5.844034 3.495024 10.149060 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459010 7.663214 2.496104 5.651276 6.721265 41 H 3.854016 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622494 8.307769 15.036207 6.265159 43 H 6.099141 5.219893 7.451018 14.729651 6.106388 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891715 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950532 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746774 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352242 8.607466 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173269 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061911 8.516959 7.751018 10.185338 8.072671 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947806 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053349 9.629200 9.314225 8.360978 7.699269 33 H 9.091677 10.148114 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506895 6.502188 42 H 11.972691 12.989640 12.834078 11.616246 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005755 44 H 6.799327 7.974233 8.296369 7.510675 6.251672 45 H 5.389510 6.443342 6.650230 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588504 6.201437 6.276424 33 H 3.343485 4.180197 4.582292 4.319446 3.499382 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739027 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610099 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232326 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767116 6.830589 38 H 11.056210 10.482711 10.976211 7.137421 8.952038 39 H 9.440854 8.336092 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894425 4.872133 3.168251 4.475992 42 H 3.388129 6.875020 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768603 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306859 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554336 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382747776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1657 1383. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000694 0.000000284 0.000001724 2 9 -0.000001043 0.000000568 0.000001374 3 9 -0.000003002 0.000000313 -0.000001020 4 8 -0.000000564 0.000000028 -0.000000541 5 7 0.000000260 0.000000029 -0.000000360 6 7 0.000000330 -0.000000212 -0.000000557 7 7 -0.000000850 0.000000013 -0.000000603 8 7 0.000000488 -0.000000039 0.000000396 9 7 0.000003159 -0.000001062 -0.000002197 10 6 -0.000000013 -0.000000509 -0.000001260 11 6 -0.000000183 0.000000370 -0.000000123 12 6 -0.000000064 0.000000041 0.000000323 13 6 -0.000000596 -0.000000019 0.000000249 14 6 -0.000000632 0.000000291 0.000000868 15 6 -0.000001229 0.000000331 0.000000723 16 6 0.000000007 0.000000159 0.000000849 17 6 0.000001374 -0.000000001 0.000001241 18 6 0.000001145 -0.000000127 0.000000578 19 6 0.000002830 -0.000000598 -0.000001694 20 6 0.000001585 -0.000000252 -0.000000060 21 6 0.000002302 -0.000000376 0.000000064 22 6 0.000002694 -0.000000543 -0.000000424 23 6 0.000002418 -0.000000724 -0.000001203 24 6 0.000001667 -0.000000551 -0.000001338 25 6 0.000001281 -0.000000338 -0.000000756 26 6 -0.000001357 0.000000294 0.000000187 27 6 -0.000001776 0.000000241 -0.000000465 28 6 -0.000002388 0.000000276 -0.000000441 29 6 -0.000002745 0.000000510 0.000000163 30 6 -0.000002220 0.000000545 0.000000722 31 6 -0.000001611 0.000000403 0.000000824 32 1 0.000000129 -0.000000339 -0.000001722 33 1 -0.000000352 0.000000017 0.000000583 34 1 -0.000000157 -0.000000043 -0.000000422 35 1 -0.000000659 0.000000353 0.000001381 36 1 0.000001806 -0.000000008 0.000001559 37 1 0.000002562 -0.000000325 0.000000649 38 1 0.000003279 -0.000000619 -0.000000317 39 1 0.000001421 -0.000000601 -0.000001885 40 1 0.000000708 -0.000000309 -0.000000887 41 1 -0.000001694 0.000000117 -0.000000913 42 1 -0.000003218 0.000000567 0.000000114 43 1 -0.000002354 0.000000633 0.000001258 44 1 0.000000124 0.000000134 0.000000940 45 1 0.000000604 -0.000000051 0.000000249 46 1 -0.000001177 0.000000243 0.000000216 47 1 -0.000001201 0.000000437 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000082 Search for a local minimum. Step number 108 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 108 DE= 2.23D-11 DEPred=-2.49D-11 R=-8.95D-01 Trust test=-8.95D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 1 Eigenvalues --- 0.00174 0.00221 0.00327 0.00373 0.00618 Eigenvalues --- 0.00838 0.00993 0.01178 0.01290 0.01656 Eigenvalues --- 0.01699 0.01822 0.01948 0.02047 0.02050 Eigenvalues --- 0.02098 0.02120 0.02129 0.02154 0.02176 Eigenvalues --- 0.02180 0.02206 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02247 0.02249 0.02260 0.02405 Eigenvalues --- 0.02441 0.02623 0.03503 0.04261 0.04660 Eigenvalues --- 0.04928 0.05242 0.05434 0.05460 0.05617 Eigenvalues --- 0.05631 0.05909 0.06257 0.06969 0.07116 Eigenvalues --- 0.07554 0.08055 0.08573 0.09761 0.12573 Eigenvalues --- 0.15038 0.15677 0.15904 0.15932 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16109 0.16177 0.16489 0.17122 Eigenvalues --- 0.19388 0.19755 0.20052 0.21820 0.22078 Eigenvalues --- 0.22508 0.22938 0.23386 0.23800 0.23956 Eigenvalues --- 0.24276 0.24621 0.24876 0.24990 0.25058 Eigenvalues --- 0.25065 0.25389 0.25823 0.26000 0.28435 Eigenvalues --- 0.29455 0.29911 0.31031 0.31751 0.32221 Eigenvalues --- 0.33293 0.33721 0.34453 0.34539 0.34557 Eigenvalues --- 0.34609 0.34811 0.35024 0.35257 0.35398 Eigenvalues --- 0.35433 0.35472 0.35494 0.35539 0.35687 Eigenvalues --- 0.35946 0.36120 0.36197 0.36892 0.38725 Eigenvalues --- 0.40568 0.41520 0.41804 0.42361 0.43040 Eigenvalues --- 0.43771 0.44723 0.45304 0.45689 0.45956 Eigenvalues --- 0.46360 0.46678 0.47067 0.47189 0.47800 Eigenvalues --- 0.48020 0.48857 0.49763 0.51526 0.52394 Eigenvalues --- 0.52954 0.53989 0.55380 0.55413 0.60316 Eigenvalues --- 0.63571 0.68670 1.22692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.54390459D-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= 1.73604066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.445124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390512 9.338947 -0.058563 4 8 0 1.183794 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951488 6 7 0 2.380312 11.056173 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547493 3.961778 12.095198 10 6 0 2.998387 12.101624 4.772813 11 6 0 1.013041 12.426457 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258600 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884818 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861793 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275821 9.125384 25 6 0 1.306836 5.895391 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991608 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942518 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884212 33 1 0 0.075972 12.806624 3.845998 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480835 12.013246 39 1 0 3.152170 4.908296 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525791 10.954941 -0.868321 43 1 0 -1.413893 11.680534 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.774999 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529846 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523907 10 C 7.374619 5.243025 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930318 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970519 18 C 2.547479 6.286251 8.831757 4.135875 5.498209 19 C 8.184978 11.528815 12.421420 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365152 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933570 9.077083 4.512052 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539232 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293080 5.969256 4.879229 3.124103 33 H 6.254561 2.773569 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117444 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471730 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707248 40 H 4.943004 7.309106 8.047175 3.613130 5.763530 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856552 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370846 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511524 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888067 12.125694 7.632667 0.000000 10 C 1.326734 1.359330 6.169935 10.962478 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752792 7.664209 1.378963 6.862529 7.069687 19 C 8.949722 11.195172 6.480854 1.169218 10.077668 20 C 6.247286 8.349402 2.458050 5.398906 7.556283 21 C 7.297632 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282642 23 C 7.891306 10.129582 5.089138 2.593051 9.087990 24 C 6.930011 9.197685 4.239410 3.515103 8.134504 25 C 6.046870 8.269220 2.855915 4.836668 7.321703 26 C 3.633917 4.128079 4.444445 11.403098 4.241416 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908625 4.784603 6.570935 12.964357 4.998283 29 C 5.539867 4.950348 7.233167 14.021232 5.507342 30 C 5.318472 4.702918 6.698449 13.840610 5.409766 31 C 4.422969 4.283320 5.365816 12.594683 4.801885 32 H 2.100421 2.148954 6.894138 10.987969 1.081461 33 H 3.241646 2.153940 6.143606 12.583006 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605919 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089392 9.363289 4.875244 3.497223 8.221913 40 H 5.459091 7.663291 2.496105 5.651275 6.721361 41 H 3.853990 4.732991 4.983020 10.861476 4.377254 42 H 6.448467 5.622446 8.307769 15.036217 6.265062 43 H 6.099055 5.219792 7.451017 14.729654 6.106273 44 H 3.298065 3.922226 3.824169 10.735812 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891692 6.772214 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752678 4.300405 4.266446 3.664361 4.344100 19 C 10.825884 8.916102 8.950534 8.913861 9.235408 20 C 7.605861 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859210 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657995 29 C 4.512476 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281995 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727928 5.891460 34 H 4.678868 2.639629 1.925447 2.493357 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827950 39 H 9.030037 7.175161 6.921706 7.060613 7.207591 40 H 7.098996 4.990213 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759692 42 H 5.329140 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656459 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979826 8.807808 29 C 6.565248 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061944 8.517022 7.751101 10.185507 8.072786 33 H 5.515800 7.240207 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026532 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702740 4.656259 9.625803 5.809325 45 H 2.637762 3.936125 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408678 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724443 27 C 8.782014 9.704687 9.461765 8.220617 7.116990 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114882 10.198922 9.144990 7.872257 32 H 9.053474 9.629345 9.314381 8.361129 7.699399 33 H 9.091651 10.148099 10.313985 9.439615 8.297582 34 H 5.215729 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280338 10.005757 44 H 6.799288 7.974197 8.296338 7.510649 6.251644 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071276 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201317 6.276302 33 H 3.343523 4.180276 4.582379 4.319510 3.499404 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229296 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414007 39 H 8.165606 8.256192 9.561251 10.672358 10.610105 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465589 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334730 5.232355 0.000000 35 H 2.809099 7.021317 4.432148 3.504575 0.000000 36 H 7.770863 9.369093 8.079004 5.293841 5.189719 37 H 9.150056 9.530362 9.187097 5.767121 6.830590 38 H 11.056208 10.482859 10.976189 7.137426 8.952040 39 H 9.440859 8.336249 9.793536 5.012676 8.070630 40 H 7.102164 7.108089 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872221 3.168252 4.475984 42 H 3.388129 6.874888 5.084866 6.928549 6.007205 43 H 2.136695 6.994517 3.768596 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383731 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750041 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928780 10.237820 7.437211 5.490294 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558969 9.227520 44 H 5.561289 6.821773 8.794858 8.040373 5.806808 45 H 4.831771 5.590708 7.306857 6.367432 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053214 47 H 5.452660 6.920070 8.816281 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696589 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703879 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387355911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000015 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3492 3413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2772 2688. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000641 0.000000136 0.000001692 2 9 -0.000001217 0.000000361 0.000001392 3 9 -0.000002911 0.000000281 -0.000001092 4 8 -0.000000585 0.000000038 -0.000000469 5 7 -0.000000155 -0.000000309 0.000000116 6 7 -0.000000186 -0.000000150 -0.000001175 7 7 0.000000297 -0.000000243 -0.000000575 8 7 0.000000366 0.000000013 0.000000279 9 7 0.000003186 -0.000000760 -0.000002184 10 6 0.000000045 0.000000155 -0.000001109 11 6 -0.000000295 -0.000000093 0.000000128 12 6 0.000000233 0.000000107 0.000000289 13 6 -0.000000682 0.000000197 0.000000108 14 6 -0.000000503 0.000000271 0.000000895 15 6 -0.000001270 0.000000378 0.000000798 16 6 0.000000308 0.000000125 0.000000987 17 6 0.000001328 0.000000063 0.000001320 18 6 0.000001135 -0.000000116 0.000000446 19 6 0.000002790 -0.000001194 -0.000001733 20 6 0.000001561 -0.000000293 -0.000000066 21 6 0.000002315 -0.000000403 0.000000113 22 6 0.000002713 -0.000000507 -0.000000492 23 6 0.000002438 -0.000000476 -0.000001155 24 6 0.000001663 -0.000000508 -0.000001294 25 6 0.000001244 -0.000000358 -0.000000786 26 6 -0.000001301 0.000000239 0.000000214 27 6 -0.000001864 0.000000185 -0.000000460 28 6 -0.000002602 0.000000398 -0.000000432 29 6 -0.000002657 0.000000447 0.000000125 30 6 -0.000002223 0.000000517 0.000000841 31 6 -0.000001457 0.000000448 0.000000723 32 1 0.000000017 -0.000000338 -0.000001716 33 1 -0.000000516 0.000000314 0.000000452 34 1 -0.000000148 -0.000000085 -0.000000458 35 1 -0.000000691 0.000000408 0.000001383 36 1 0.000001832 0.000000035 0.000001552 37 1 0.000002554 -0.000000310 0.000000670 38 1 0.000003286 -0.000000611 -0.000000310 39 1 0.000001444 -0.000000603 -0.000001888 40 1 0.000000708 -0.000000284 -0.000000903 41 1 -0.000001688 0.000000118 -0.000000869 42 1 -0.000003217 0.000000570 0.000000135 43 1 -0.000002357 0.000000649 0.000001248 44 1 0.000000054 0.000000163 0.000000883 45 1 0.000000546 -0.000000065 0.000000213 46 1 -0.000001183 0.000000236 0.000000220 47 1 -0.000001218 0.000000418 0.000001195 48 1 -0.000001775 0.000000435 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000084 Search for a local minimum. Step number 109 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 109 DE= 1.82D-12 DEPred=-2.45D-11 R=-7.44D-02 Trust test=-7.44D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 1 Eigenvalues --- 0.00162 0.00226 0.00324 0.00377 0.00621 Eigenvalues --- 0.00840 0.01002 0.01178 0.01288 0.01654 Eigenvalues --- 0.01698 0.01822 0.01950 0.02047 0.02050 Eigenvalues --- 0.02095 0.02121 0.02129 0.02155 0.02176 Eigenvalues --- 0.02180 0.02206 0.02212 0.02217 0.02232 Eigenvalues --- 0.02239 0.02248 0.02249 0.02260 0.02405 Eigenvalues --- 0.02430 0.02610 0.03521 0.04290 0.04669 Eigenvalues --- 0.04920 0.05240 0.05409 0.05466 0.05618 Eigenvalues --- 0.05631 0.05914 0.06355 0.06944 0.07112 Eigenvalues --- 0.07552 0.08075 0.08562 0.09758 0.12581 Eigenvalues --- 0.15000 0.15668 0.15908 0.15937 0.15974 Eigenvalues --- 0.15993 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16105 0.16180 0.16481 0.17081 Eigenvalues --- 0.19394 0.19788 0.20118 0.21849 0.22066 Eigenvalues --- 0.22507 0.22934 0.23375 0.23792 0.23905 Eigenvalues --- 0.24244 0.24615 0.24880 0.24993 0.25059 Eigenvalues --- 0.25066 0.25388 0.25817 0.26015 0.28450 Eigenvalues --- 0.29471 0.29923 0.30984 0.31728 0.32258 Eigenvalues --- 0.33317 0.33731 0.34452 0.34538 0.34554 Eigenvalues --- 0.34608 0.34809 0.35021 0.35255 0.35398 Eigenvalues --- 0.35433 0.35472 0.35493 0.35538 0.35697 Eigenvalues --- 0.35945 0.36117 0.36192 0.36894 0.38669 Eigenvalues --- 0.40560 0.41522 0.41807 0.42363 0.43030 Eigenvalues --- 0.43726 0.44687 0.45298 0.45664 0.45987 Eigenvalues --- 0.46340 0.46677 0.47065 0.47187 0.47805 Eigenvalues --- 0.48015 0.48847 0.49728 0.51556 0.52393 Eigenvalues --- 0.52945 0.53876 0.55374 0.55429 0.60350 Eigenvalues --- 0.63474 0.68757 1.22687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.22568509D-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= 1.62152743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003676 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66263 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.509281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797692 10.945866 2.997535 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979222 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484112 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879988 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730057 0.695735 29 6 0 0.411935 10.598506 0.148761 30 6 0 -0.658600 10.996623 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236292 4.884355 33 1 0 0.076059 12.806607 3.845934 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176792 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525778 10.954943 -0.868328 43 1 0 -1.413921 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234659 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645904 48 1 0 -1.231987 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633624 3.101018 1.358744 7 N 7.520349 4.625527 5.529823 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243115 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461206 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767915 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365141 6.849167 8.322365 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335748 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373725 32 H 8.292059 6.293176 5.969337 4.879203 3.124103 33 H 6.254638 2.773640 5.711942 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319071 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769556 12.828557 8.100743 9.168936 39 H 7.133149 9.698684 9.891045 5.820607 7.707199 40 H 4.943003 7.309105 8.047165 3.613123 5.763489 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059205 44 H 3.720742 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696835 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862619 6.724718 0.000000 9 N 9.887960 12.125591 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962342 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215350 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973387 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735587 18 C 5.752726 7.664181 1.378963 6.862529 7.069625 19 C 8.949618 11.195078 6.480854 1.169218 10.077541 20 C 6.247203 8.349351 2.458050 5.398906 7.556197 21 C 7.297543 9.366234 3.740245 4.834653 8.572674 22 C 8.050288 10.200490 4.881435 3.514127 9.282535 23 C 7.891206 10.129499 5.089137 2.593051 9.087872 24 C 6.929914 9.197597 4.239409 3.515103 8.134388 25 C 6.046781 8.269146 2.855915 4.836668 7.321602 26 C 3.633967 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908691 4.784604 6.570934 12.964345 4.998344 29 C 5.539947 4.950392 7.233166 14.021223 5.507433 30 C 5.318554 4.702995 6.698450 13.840605 5.409867 31 C 4.423038 4.283387 5.365816 12.594681 4.801969 32 H 2.100422 2.148954 6.894071 10.987788 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021824 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974044 38 H 8.942923 11.050313 5.844034 3.495024 10.149059 39 H 7.089296 9.363188 4.875243 3.497223 8.221790 40 H 5.459009 7.663214 2.496104 5.651276 6.721265 41 H 3.854016 4.732941 4.983017 10.861462 4.377254 42 H 6.448551 5.622494 8.307769 15.036207 6.265160 43 H 6.099141 5.219893 7.451018 14.729651 6.106388 44 H 3.298062 3.922235 3.824199 10.735838 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606062 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891715 6.772229 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465663 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746773 6.739028 6.594034 6.587619 6.859214 25 C 7.684855 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836501 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352242 8.607466 8.279323 8.827952 39 H 9.029977 7.175159 6.921702 7.060613 7.207597 40 H 7.098950 4.990212 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173269 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061911 8.516958 7.751018 10.185338 8.072671 33 H 5.515834 7.240267 7.079811 11.542840 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625832 5.809361 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181338 8.537345 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947806 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114884 10.198921 9.144987 7.872255 32 H 9.053349 9.629200 9.314225 8.360978 7.699269 33 H 9.091677 10.148114 10.313979 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506895 6.502188 42 H 11.972691 12.989640 12.834078 11.616246 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005755 44 H 6.799327 7.974233 8.296368 7.510675 6.251672 45 H 5.389510 6.443342 6.650229 5.853010 4.671577 46 H 6.403728 7.387323 7.278054 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910977 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588504 6.201437 6.276424 33 H 3.343484 4.180197 4.582292 4.319446 3.499382 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739027 12.125663 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610099 40 H 5.882663 6.156904 7.513081 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232326 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079075 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767116 6.830589 38 H 11.056210 10.482711 10.976211 7.137421 8.952038 39 H 9.440854 8.336091 9.793501 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894425 4.872133 3.168251 4.475992 42 H 3.388129 6.875021 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768603 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383717 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750033 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794896 8.040394 5.806830 45 H 4.831758 5.590701 7.306858 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554336 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382759962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2840 839. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000694 0.000000285 0.000001724 2 9 -0.000001042 0.000000569 0.000001374 3 9 -0.000003002 0.000000313 -0.000001020 4 8 -0.000000563 0.000000029 -0.000000542 5 7 0.000000260 0.000000028 -0.000000359 6 7 0.000000329 -0.000000211 -0.000000557 7 7 -0.000000850 0.000000014 -0.000000604 8 7 0.000000487 -0.000000039 0.000000397 9 7 0.000003159 -0.000001062 -0.000002197 10 6 -0.000000014 -0.000000509 -0.000001262 11 6 -0.000000182 0.000000370 -0.000000122 12 6 -0.000000063 0.000000040 0.000000322 13 6 -0.000000597 -0.000000019 0.000000249 14 6 -0.000000632 0.000000291 0.000000867 15 6 -0.000001229 0.000000331 0.000000723 16 6 0.000000006 0.000000159 0.000000849 17 6 0.000001374 -0.000000002 0.000001241 18 6 0.000001146 -0.000000127 0.000000579 19 6 0.000002830 -0.000000598 -0.000001694 20 6 0.000001585 -0.000000252 -0.000000060 21 6 0.000002302 -0.000000376 0.000000063 22 6 0.000002695 -0.000000543 -0.000000424 23 6 0.000002417 -0.000000724 -0.000001203 24 6 0.000001666 -0.000000551 -0.000001338 25 6 0.000001280 -0.000000337 -0.000000756 26 6 -0.000001357 0.000000293 0.000000187 27 6 -0.000001775 0.000000241 -0.000000465 28 6 -0.000002388 0.000000276 -0.000000441 29 6 -0.000002745 0.000000509 0.000000163 30 6 -0.000002220 0.000000544 0.000000722 31 6 -0.000001611 0.000000403 0.000000825 32 1 0.000000129 -0.000000339 -0.000001722 33 1 -0.000000352 0.000000017 0.000000582 34 1 -0.000000158 -0.000000044 -0.000000421 35 1 -0.000000659 0.000000352 0.000001382 36 1 0.000001806 -0.000000008 0.000001559 37 1 0.000002562 -0.000000325 0.000000649 38 1 0.000003279 -0.000000619 -0.000000317 39 1 0.000001420 -0.000000601 -0.000001885 40 1 0.000000707 -0.000000309 -0.000000887 41 1 -0.000001694 0.000000117 -0.000000912 42 1 -0.000003218 0.000000567 0.000000114 43 1 -0.000002354 0.000000633 0.000001258 44 1 0.000000123 0.000000134 0.000000939 45 1 0.000000604 -0.000000051 0.000000249 46 1 -0.000001177 0.000000243 0.000000216 47 1 -0.000001202 0.000000437 0.000001196 48 1 -0.000001781 0.000000451 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000082 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 110 DE= -2.14D-11 DEPred=-2.51D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 1 Eigenvalues --- 0.00173 0.00220 0.00326 0.00371 0.00615 Eigenvalues --- 0.00838 0.00993 0.01178 0.01289 0.01655 Eigenvalues --- 0.01700 0.01822 0.01948 0.02047 0.02049 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02205 0.02211 0.02216 0.02232 Eigenvalues --- 0.02239 0.02248 0.02248 0.02260 0.02408 Eigenvalues --- 0.02440 0.02618 0.03494 0.04257 0.04661 Eigenvalues --- 0.04957 0.05250 0.05429 0.05462 0.05617 Eigenvalues --- 0.05631 0.05909 0.06234 0.06974 0.07096 Eigenvalues --- 0.07559 0.08021 0.08571 0.09759 0.12565 Eigenvalues --- 0.15002 0.15675 0.15904 0.15923 0.15974 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16102 0.16178 0.16497 0.17023 Eigenvalues --- 0.19394 0.19753 0.20098 0.21824 0.22080 Eigenvalues --- 0.22511 0.22922 0.23386 0.23803 0.23951 Eigenvalues --- 0.24214 0.24613 0.24876 0.24990 0.25053 Eigenvalues --- 0.25067 0.25374 0.25813 0.25944 0.28442 Eigenvalues --- 0.29463 0.29909 0.30990 0.31727 0.32231 Eigenvalues --- 0.33292 0.33722 0.34453 0.34538 0.34553 Eigenvalues --- 0.34608 0.34808 0.35012 0.35250 0.35398 Eigenvalues --- 0.35433 0.35472 0.35493 0.35537 0.35689 Eigenvalues --- 0.35946 0.36121 0.36206 0.36903 0.38679 Eigenvalues --- 0.40573 0.41518 0.41780 0.42362 0.43036 Eigenvalues --- 0.43782 0.44704 0.45305 0.45620 0.45938 Eigenvalues --- 0.46347 0.46677 0.47067 0.47189 0.47793 Eigenvalues --- 0.48010 0.48828 0.49748 0.51545 0.52397 Eigenvalues --- 0.52929 0.54045 0.55354 0.55403 0.60223 Eigenvalues --- 0.63562 0.68697 1.22637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.57778415D-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= 1.73477916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96463 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66263 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.454846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183795 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951487 6 7 0 2.380312 11.056174 5.306890 7 7 0 2.207901 12.979273 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961777 12.095197 10 6 0 2.998387 12.101624 4.772812 11 6 0 1.013040 12.426458 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258599 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101590 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596022 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895390 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942517 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884211 33 1 0 0.075972 12.806624 3.845997 34 1 0 1.023096 7.875884 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480834 12.013246 39 1 0 3.152170 4.908295 8.751787 40 1 0 1.554213 6.010499 7.220109 41 1 0 1.994666 8.573233 2.384643 42 1 0 0.525791 10.954941 -0.868321 43 1 0 -1.413893 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.774999 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529847 4.783399 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556222 9 N 9.351185 12.653675 13.340407 9.098177 10.523907 10 C 7.374619 5.243025 5.598579 4.204444 2.082508 11 C 6.329505 3.407642 5.461260 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767922 3.930318 5.580551 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970520 18 C 2.547479 6.286252 8.831757 4.135875 5.498209 19 C 8.184978 11.528816 12.421420 8.058354 9.506648 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403391 25 C 4.991145 7.933571 9.077083 4.512053 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293080 5.969256 4.879229 3.124103 33 H 6.254561 2.773570 5.712046 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117445 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471731 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168970 39 H 7.133149 9.698684 9.891060 5.820614 7.707249 40 H 4.943004 7.309106 8.047175 3.613130 5.763531 41 H 6.557756 4.515181 2.590805 2.249105 3.844442 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370847 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511524 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888068 12.125695 7.632667 0.000000 10 C 1.326734 1.359330 6.169936 10.962479 0.000000 11 C 2.214936 1.322986 5.803585 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002436 3.475296 13 C 3.204415 4.409231 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874409 3.148751 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752793 7.664210 1.378963 6.862529 7.069687 19 C 8.949722 11.195173 6.480854 1.169218 10.077669 20 C 6.247287 8.349403 2.458050 5.398906 7.556284 21 C 7.297632 9.366284 3.740245 4.834653 8.572766 22 C 8.050386 10.200556 4.881435 3.514127 9.282642 23 C 7.891307 10.129583 5.089138 2.593051 9.087991 24 C 6.930011 9.197686 4.239410 3.515103 8.134505 25 C 6.046871 8.269220 2.855916 4.836668 7.321703 26 C 3.633917 4.128079 4.444445 11.403098 4.241417 27 C 3.944128 4.393817 5.222555 11.632765 4.354653 28 C 4.908625 4.784603 6.570935 12.964357 4.998283 29 C 5.539868 4.950349 7.233167 14.021232 5.507342 30 C 5.318472 4.702918 6.698449 13.840610 5.409766 31 C 4.422969 4.283320 5.365816 12.594684 4.801885 32 H 2.100421 2.148954 6.894138 10.987970 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605919 37 H 7.713462 9.651662 4.089350 5.638143 8.974125 38 H 8.943022 11.050376 5.844034 3.495024 10.149167 39 H 7.089393 9.363290 4.875244 3.497223 8.221914 40 H 5.459092 7.663291 2.496105 5.651275 6.721362 41 H 3.853990 4.732991 4.983020 10.861476 4.377254 42 H 6.448467 5.622447 8.307769 15.036217 6.265062 43 H 6.099055 5.219792 7.451017 14.729655 6.106273 44 H 3.298065 3.922226 3.824169 10.735813 4.121114 45 H 2.630126 4.224714 2.735024 9.027352 3.834453 46 H 5.626020 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891692 6.772215 4.156457 11.299697 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429824 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858883 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752679 4.300405 4.266446 3.664361 4.344100 19 C 10.825885 8.916102 8.950534 8.913861 9.235407 20 C 7.605862 5.292482 5.289367 4.924616 5.460778 21 C 8.636757 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465661 7.632216 7.344281 7.854454 23 C 9.655123 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739029 6.594037 6.587619 6.859209 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895550 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657995 29 C 4.512477 5.090794 4.347780 5.118877 5.137955 30 C 3.955867 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112787 6.634669 7.549702 33 H 1.081845 2.835846 3.693502 4.727929 5.891461 34 H 4.678868 2.639629 1.925447 2.493356 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836500 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030038 7.175161 6.921706 7.060613 7.207591 40 H 7.098997 4.990213 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759692 42 H 5.329141 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656459 1.091955 2.190955 2.684748 4.146539 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565248 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061944 8.517022 7.751101 10.185508 8.072786 33 H 5.515800 7.240207 7.079781 11.542854 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702741 4.656259 9.625803 5.809325 45 H 2.637762 3.936125 3.486975 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724444 27 C 8.782014 9.704687 9.461765 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114883 10.198923 9.144990 7.872257 32 H 9.053474 9.629345 9.314382 8.361129 7.699399 33 H 9.091651 10.148100 10.313986 9.439616 8.297582 34 H 5.215730 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216908 12.332400 11.280339 10.005757 44 H 6.799289 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443340 6.650222 5.853000 4.671571 46 H 6.403724 7.387318 7.278049 6.132514 4.910835 47 H 6.747082 7.898795 8.071275 7.124258 5.824652 48 H 7.806996 8.905294 8.910973 7.801736 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588413 6.201317 6.276302 33 H 3.343523 4.180276 4.582380 4.319511 3.499405 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229297 10.591897 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165607 8.256192 9.561251 10.672358 10.610106 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465589 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334730 5.232355 0.000000 35 H 2.809099 7.021317 4.432148 3.504575 0.000000 36 H 7.770863 9.369094 8.079005 5.293841 5.189719 37 H 9.150057 9.530363 9.187097 5.767121 6.830590 38 H 11.056208 10.482859 10.976189 7.137426 8.952040 39 H 9.440859 8.336250 9.793537 5.012677 8.070630 40 H 7.102164 7.108090 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872221 3.168252 4.475984 42 H 3.388129 6.874888 5.084867 6.928549 6.007205 43 H 2.136695 6.994517 3.768597 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383732 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750042 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928780 10.237820 7.437211 5.490294 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558970 9.227520 44 H 5.561289 6.821774 8.794859 8.040374 5.806809 45 H 4.831771 5.590708 7.306858 6.367433 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452659 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085938 9.891295 8.070148 5.696588 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703879 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387091760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000016 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3522 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2320 2291. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000637 0.000000132 0.000001694 2 9 -0.000001217 0.000000361 0.000001392 3 9 -0.000002913 0.000000282 -0.000001090 4 8 -0.000000591 0.000000030 -0.000000466 5 7 -0.000000153 -0.000000305 0.000000109 6 7 -0.000000183 -0.000000149 -0.000001175 7 7 0.000000292 -0.000000243 -0.000000576 8 7 0.000000372 0.000000009 0.000000278 9 7 0.000003189 -0.000000762 -0.000002179 10 6 0.000000052 0.000000147 -0.000001104 11 6 -0.000000302 -0.000000087 0.000000122 12 6 0.000000230 0.000000112 0.000000297 13 6 -0.000000678 0.000000193 0.000000107 14 6 -0.000000511 0.000000271 0.000000895 15 6 -0.000001268 0.000000378 0.000000795 16 6 0.000000314 0.000000126 0.000000989 17 6 0.000001329 0.000000067 0.000001323 18 6 0.000001130 -0.000000113 0.000000442 19 6 0.000002784 -0.000001190 -0.000001741 20 6 0.000001557 -0.000000293 -0.000000067 21 6 0.000002312 -0.000000402 0.000000120 22 6 0.000002707 -0.000000506 -0.000000487 23 6 0.000002441 -0.000000477 -0.000001155 24 6 0.000001667 -0.000000508 -0.000001299 25 6 0.000001250 -0.000000361 -0.000000788 26 6 -0.000001300 0.000000245 0.000000216 27 6 -0.000001867 0.000000187 -0.000000459 28 6 -0.000002593 0.000000393 -0.000000437 29 6 -0.000002664 0.000000451 0.000000129 30 6 -0.000002222 0.000000519 0.000000838 31 6 -0.000001453 0.000000445 0.000000724 32 1 0.000000017 -0.000000338 -0.000001715 33 1 -0.000000517 0.000000310 0.000000454 34 1 -0.000000146 -0.000000082 -0.000000462 35 1 -0.000000691 0.000000406 0.000001383 36 1 0.000001832 0.000000035 0.000001552 37 1 0.000002556 -0.000000311 0.000000670 38 1 0.000003285 -0.000000610 -0.000000310 39 1 0.000001444 -0.000000603 -0.000001890 40 1 0.000000708 -0.000000284 -0.000000903 41 1 -0.000001687 0.000000116 -0.000000868 42 1 -0.000003217 0.000000570 0.000000134 43 1 -0.000002357 0.000000648 0.000001249 44 1 0.000000058 0.000000162 0.000000885 45 1 0.000000542 -0.000000065 0.000000213 46 1 -0.000001183 0.000000236 0.000000220 47 1 -0.000001216 0.000000421 0.000001195 48 1 -0.000001776 0.000000436 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000084 Search for a local minimum. Step number 111 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 111 DE= 4.55D-13 DEPred=-2.45D-11 R=-1.85D-02 Trust test=-1.85D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 1 Eigenvalues --- 0.00162 0.00227 0.00323 0.00376 0.00620 Eigenvalues --- 0.00839 0.00997 0.01173 0.01289 0.01653 Eigenvalues --- 0.01698 0.01822 0.01951 0.02047 0.02050 Eigenvalues --- 0.02094 0.02121 0.02129 0.02154 0.02176 Eigenvalues --- 0.02180 0.02205 0.02211 0.02216 0.02232 Eigenvalues --- 0.02239 0.02248 0.02248 0.02260 0.02406 Eigenvalues --- 0.02427 0.02608 0.03512 0.04288 0.04671 Eigenvalues --- 0.04945 0.05250 0.05406 0.05467 0.05617 Eigenvalues --- 0.05631 0.05916 0.06354 0.06947 0.07075 Eigenvalues --- 0.07546 0.08031 0.08563 0.09758 0.12579 Eigenvalues --- 0.14933 0.15665 0.15907 0.15929 0.15974 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16018 Eigenvalues --- 0.16024 0.16101 0.16179 0.16493 0.16983 Eigenvalues --- 0.19384 0.19793 0.20170 0.21836 0.22067 Eigenvalues --- 0.22513 0.22915 0.23369 0.23786 0.23902 Eigenvalues --- 0.24183 0.24611 0.24878 0.24993 0.25055 Eigenvalues --- 0.25069 0.25351 0.25812 0.25944 0.28459 Eigenvalues --- 0.29476 0.29925 0.30978 0.31703 0.32268 Eigenvalues --- 0.33311 0.33731 0.34452 0.34538 0.34551 Eigenvalues --- 0.34608 0.34800 0.35007 0.35248 0.35398 Eigenvalues --- 0.35434 0.35472 0.35492 0.35536 0.35698 Eigenvalues --- 0.35945 0.36118 0.36204 0.36901 0.38640 Eigenvalues --- 0.40542 0.41519 0.41764 0.42364 0.43034 Eigenvalues --- 0.43754 0.44694 0.45300 0.45609 0.45986 Eigenvalues --- 0.46343 0.46676 0.47062 0.47189 0.47791 Eigenvalues --- 0.48004 0.48832 0.49731 0.51571 0.52402 Eigenvalues --- 0.52917 0.53977 0.55383 0.55418 0.60214 Eigenvalues --- 0.63497 0.68773 1.22625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.19064943D-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= 1.62118034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96463 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00003 -0.00003 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00003 -0.00003 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.503319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797692 10.945866 2.997536 3 9 0 2.390511 9.338967 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951503 6 7 0 2.380297 11.056142 5.306971 7 7 0 2.207978 12.979222 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961820 12.095190 10 6 0 2.998416 12.101573 4.772906 11 6 0 1.013101 12.426430 4.230391 12 6 0 0.044727 10.325496 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391105 8.101584 18 6 0 -0.861795 7.022197 7.818939 19 6 0 2.795918 4.484113 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879989 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246874 1.991606 28 6 0 1.344322 9.730058 0.695735 29 6 0 0.411935 10.598507 0.148761 30 6 0 -0.658600 10.996624 0.942504 31 6 0 -0.756404 10.512120 2.236399 32 1 0 4.065650 12.236291 4.884355 33 1 0 0.076059 12.806607 3.845935 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262591 9.018671 37 1 0 -1.176793 6.588309 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908329 8.751778 40 1 0 1.554219 6.010519 7.220101 41 1 0 1.994660 8.573253 2.384646 42 1 0 0.525779 10.954943 -0.868328 43 1 0 -1.413920 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947469 6.234660 46 1 0 -0.412214 6.443210 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391104 3.503099 5.531108 3.007809 0.000000 6 N 6.200207 4.775065 5.633623 3.101018 1.358744 7 N 7.520349 4.625526 5.529822 4.783357 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243114 5.598625 4.204415 2.082509 11 C 6.329548 3.407720 5.461206 4.115546 1.349483 12 C 3.972575 2.951954 5.859011 2.424748 1.445802 13 C 4.000725 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767916 3.930302 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022857 5.970514 18 C 2.547479 6.286256 8.831756 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287578 21 C 4.688516 8.675333 10.947510 6.178694 7.348597 22 C 6.063535 9.903026 11.769931 7.065113 8.291128 23 C 6.766138 10.172794 11.365140 6.849167 8.322364 24 C 6.302846 9.257423 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335747 26 C 5.213999 2.374770 3.628187 2.353365 2.868007 27 C 6.393246 3.626246 2.350831 2.643754 3.598941 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525128 1.360788 4.067702 3.679825 3.373724 32 H 8.292059 6.293175 5.969337 4.879203 3.124103 33 H 6.254638 2.773639 5.711942 4.661708 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432767 35 H 2.829528 2.319072 6.167319 3.359340 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610584 38 H 6.755549 10.769555 12.828557 8.100743 9.168936 39 H 7.133149 9.698683 9.891045 5.820607 7.707198 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844423 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059204 44 H 3.720742 2.354477 6.370819 3.362180 2.057272 45 H 3.610630 3.924189 6.696834 2.601831 2.065473 46 H 4.260961 4.763427 5.512275 2.580577 5.224085 47 H 3.560993 4.511507 6.535880 3.916497 5.947020 48 H 4.658543 3.647241 4.817554 3.286354 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862619 6.724717 0.000000 9 N 9.887959 12.125590 7.632667 0.000000 10 C 1.326734 1.359329 6.169883 10.962342 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330254 10.002433 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215349 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713655 16 C 4.973388 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735587 18 C 5.752726 7.664181 1.378963 6.862529 7.069625 19 C 8.949618 11.195078 6.480854 1.169218 10.077541 20 C 6.247202 8.349350 2.458050 5.398906 7.556197 21 C 7.297543 9.366233 3.740245 4.834653 8.572674 22 C 8.050288 10.200490 4.881435 3.514127 9.282534 23 C 7.891205 10.129499 5.089137 2.593051 9.087871 24 C 6.929914 9.197596 4.239409 3.515103 8.134388 25 C 6.046781 8.269146 2.855915 4.836668 7.321601 26 C 3.633966 4.128097 4.444444 11.403092 4.241463 27 C 3.944177 4.393802 5.222553 11.632754 4.354689 28 C 4.908690 4.784604 6.570934 12.964345 4.998343 29 C 5.539946 4.950392 7.233166 14.021222 5.507432 30 C 5.318553 4.702994 6.698449 13.840604 5.409867 31 C 4.423038 4.283387 5.365816 12.594680 4.801969 32 H 2.100422 2.148954 6.894071 10.987788 1.081461 33 H 3.241646 2.153940 6.143620 12.582985 3.145874 34 H 3.457764 5.378896 2.000666 8.222907 4.696378 35 H 5.080279 5.893566 3.324581 10.951768 6.021823 36 H 7.355822 9.004850 3.354755 7.717033 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974044 38 H 8.942923 11.050312 5.844034 3.495024 10.149059 39 H 7.089296 9.363187 4.875243 3.497223 8.221790 40 H 5.459009 7.663214 2.496104 5.651276 6.721265 41 H 3.854015 4.732941 4.983017 10.861462 4.377254 42 H 6.448550 5.622493 8.307769 15.036207 6.265159 43 H 6.099141 5.219893 7.451018 14.729651 6.106387 44 H 3.298062 3.922235 3.824199 10.735837 4.121116 45 H 2.630111 4.224712 2.735016 9.027360 3.834443 46 H 5.626015 7.052874 2.956513 9.606063 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891714 6.772228 4.156460 11.299704 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098274 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300410 4.266446 3.664361 4.344101 19 C 10.825837 8.916102 8.950531 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636743 6.387331 6.564550 6.147528 6.741832 22 C 9.598139 7.465663 7.632215 7.344281 7.854457 23 C 9.655081 7.626735 7.652581 7.541517 7.913178 24 C 8.746773 6.739028 6.594034 6.587619 6.859215 25 C 7.684854 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895509 3.607927 2.533544 3.604944 3.644314 28 C 4.458018 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712992 31 C 3.282032 3.093902 2.554071 3.137295 3.689566 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727947 5.891462 34 H 4.678831 2.639628 1.925447 2.493357 3.038002 35 H 4.661558 2.758407 2.164188 1.094523 2.151575 36 H 7.967166 5.605680 5.842036 4.944152 5.711156 37 H 8.836500 6.577309 6.873657 6.320315 7.015026 38 H 10.449337 8.352242 8.607466 8.279323 8.827952 39 H 9.029976 7.175159 6.921702 7.060613 7.207597 40 H 7.098949 4.990211 4.577619 4.591207 4.798219 41 H 4.383743 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138610 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449761 44 H 2.656470 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173269 4.192968 2.779961 2.165080 1.092524 47 H 6.760791 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997375 9.579110 30 C 5.852584 8.154457 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584483 11.503690 7.752557 32 H 7.061911 8.516959 7.751018 10.185337 8.072671 33 H 5.515834 7.240267 7.079811 11.542839 8.082546 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085732 4.702788 4.656298 9.625831 5.809361 45 H 2.637744 3.936111 3.486967 7.938660 4.365461 46 H 2.766986 4.826323 4.181339 8.537346 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947805 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163059 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339112 11.458732 11.488428 10.386131 9.141880 31 C 8.975971 10.114883 10.198921 9.144987 7.872255 32 H 9.053349 9.629200 9.314224 8.360978 7.699269 33 H 9.091677 10.148113 10.313979 9.439596 8.297570 34 H 5.215724 6.099654 5.915433 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506894 6.502188 42 H 11.972691 12.989640 12.834078 11.616245 10.474422 43 H 11.046459 12.216909 12.332399 11.280335 10.005754 44 H 6.799327 7.974232 8.296368 7.510674 6.251672 45 H 5.389509 6.443341 6.650229 5.853009 4.671577 46 H 6.403728 7.387323 7.278055 6.132521 4.910841 47 H 6.747085 7.898800 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910978 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128307 5.026626 5.588503 6.201437 6.276424 33 H 3.343484 4.180197 4.582292 4.319446 3.499381 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729711 3.991283 4.940005 5.002713 4.066437 36 H 7.256272 8.304996 9.582300 9.978379 9.131676 37 H 8.384830 9.229294 10.591895 11.206376 10.530413 38 H 10.111552 10.739027 12.125663 12.921162 12.414008 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243243 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330204 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673331 3.130687 3.898247 4.278012 3.953331 31 32 33 34 35 31 C 0.000000 32 H 5.765123 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334674 5.232326 0.000000 35 H 2.809102 7.021340 4.432191 3.504575 0.000000 36 H 7.770870 9.369025 8.079074 5.293837 5.189718 37 H 9.150061 9.530249 9.187140 5.767115 6.830589 38 H 11.056209 10.482711 10.976210 7.137421 8.952038 39 H 9.440854 8.336091 9.793500 5.012671 8.070629 40 H 7.102160 7.107970 7.730250 2.716209 5.607879 41 H 3.368908 4.894424 4.872133 3.168251 4.475992 42 H 3.388129 6.875020 5.084799 6.928549 6.007214 43 H 2.136695 6.994654 3.768602 6.552640 4.549414 44 H 2.963511 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383716 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750032 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237811 7.437198 5.490284 42 H 11.039705 12.288910 13.997004 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561339 6.821816 8.794895 8.040393 5.806830 45 H 4.831758 5.590701 7.306858 6.367445 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452655 6.920071 8.816284 7.554337 5.194631 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7383022039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000016 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3588 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2056 1015. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000697 0.000000288 0.000001722 2 9 -0.000001044 0.000000569 0.000001374 3 9 -0.000003000 0.000000312 -0.000001021 4 8 -0.000000561 0.000000035 -0.000000543 5 7 0.000000257 0.000000028 -0.000000350 6 7 0.000000328 -0.000000217 -0.000000560 7 7 -0.000000847 0.000000013 -0.000000602 8 7 0.000000481 -0.000000035 0.000000397 9 7 0.000003153 -0.000001063 -0.000002201 10 6 -0.000000022 -0.000000498 -0.000001264 11 6 -0.000000174 0.000000364 -0.000000121 12 6 -0.000000059 0.000000034 0.000000316 13 6 -0.000000598 -0.000000015 0.000000249 14 6 -0.000000626 0.000000290 0.000000868 15 6 -0.000001231 0.000000332 0.000000727 16 6 0.000000003 0.000000157 0.000000846 17 6 0.000001373 -0.000000005 0.000001238 18 6 0.000001150 -0.000000130 0.000000583 19 6 0.000002843 -0.000000598 -0.000001686 20 6 0.000001589 -0.000000252 -0.000000060 21 6 0.000002305 -0.000000377 0.000000055 22 6 0.000002699 -0.000000543 -0.000000430 23 6 0.000002411 -0.000000725 -0.000001203 24 6 0.000001662 -0.000000550 -0.000001335 25 6 0.000001273 -0.000000333 -0.000000754 26 6 -0.000001355 0.000000287 0.000000186 27 6 -0.000001773 0.000000238 -0.000000467 28 6 -0.000002397 0.000000281 -0.000000434 29 6 -0.000002738 0.000000506 0.000000159 30 6 -0.000002221 0.000000543 0.000000724 31 6 -0.000001615 0.000000408 0.000000824 32 1 0.000000129 -0.000000339 -0.000001723 33 1 -0.000000350 0.000000022 0.000000580 34 1 -0.000000158 -0.000000047 -0.000000418 35 1 -0.000000658 0.000000354 0.000001382 36 1 0.000001806 -0.000000009 0.000001559 37 1 0.000002560 -0.000000324 0.000000650 38 1 0.000003281 -0.000000620 -0.000000316 39 1 0.000001420 -0.000000602 -0.000001884 40 1 0.000000707 -0.000000309 -0.000000887 41 1 -0.000001694 0.000000119 -0.000000912 42 1 -0.000003218 0.000000567 0.000000115 43 1 -0.000002354 0.000000634 0.000001258 44 1 0.000000119 0.000000135 0.000000937 45 1 0.000000607 -0.000000051 0.000000251 46 1 -0.000001177 0.000000243 0.000000215 47 1 -0.000001204 0.000000435 0.000001196 48 1 -0.000001780 0.000000450 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000082 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 112 DE= 7.28D-12 DEPred=-2.50D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 -1 Eigenvalues --- 0.00174 0.00219 0.00326 0.00371 0.00614 Eigenvalues --- 0.00836 0.00981 0.01168 0.01287 0.01652 Eigenvalues --- 0.01697 0.01822 0.01949 0.02046 0.02049 Eigenvalues --- 0.02096 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02204 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02247 0.02248 0.02260 0.02405 Eigenvalues --- 0.02436 0.02613 0.03489 0.04243 0.04660 Eigenvalues --- 0.04948 0.05252 0.05396 0.05463 0.05614 Eigenvalues --- 0.05631 0.05910 0.06224 0.06964 0.07072 Eigenvalues --- 0.07546 0.07994 0.08574 0.09758 0.12553 Eigenvalues --- 0.14929 0.15674 0.15902 0.15917 0.15974 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16097 0.16176 0.16498 0.16959 Eigenvalues --- 0.19384 0.19767 0.20082 0.21776 0.22069 Eigenvalues --- 0.22510 0.22908 0.23376 0.23780 0.23923 Eigenvalues --- 0.24209 0.24610 0.24878 0.24990 0.25054 Eigenvalues --- 0.25068 0.25386 0.25824 0.25920 0.28437 Eigenvalues --- 0.29461 0.29912 0.30987 0.31696 0.32250 Eigenvalues --- 0.33292 0.33721 0.34452 0.34541 0.34551 Eigenvalues --- 0.34609 0.34800 0.34997 0.35245 0.35398 Eigenvalues --- 0.35433 0.35472 0.35492 0.35536 0.35690 Eigenvalues --- 0.35946 0.36122 0.36218 0.36904 0.38665 Eigenvalues --- 0.40527 0.41516 0.41748 0.42363 0.43047 Eigenvalues --- 0.43761 0.44678 0.45303 0.45598 0.45927 Eigenvalues --- 0.46341 0.46677 0.47064 0.47190 0.47774 Eigenvalues --- 0.48000 0.48814 0.49755 0.51546 0.52400 Eigenvalues --- 0.52910 0.54054 0.55282 0.55387 0.60128 Eigenvalues --- 0.63571 0.68700 1.22597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.49776575D-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= 1.73800092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23893 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00000 0.00001 0.00001 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12136 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00001 -0.00001 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00000 0.00003 0.00003 -1.34643 D15 2.80024 0.00000 0.00000 0.00003 0.00003 2.80027 D16 0.76183 0.00000 0.00000 0.00003 0.00003 0.76185 D17 1.66264 -0.00000 0.00000 0.00002 0.00002 1.66266 D18 -0.47385 0.00000 0.00000 0.00002 0.00002 -0.47383 D19 -2.51227 0.00000 0.00000 0.00002 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22390 0.00000 0.00000 0.00004 0.00004 1.22394 D31 -2.94725 0.00000 0.00000 0.00004 0.00004 -2.94721 D32 -0.82822 0.00000 0.00000 0.00004 0.00004 -0.82819 D33 -2.95488 -0.00000 0.00000 0.00003 0.00003 -2.95484 D34 -0.84284 0.00000 0.00000 0.00003 0.00003 -0.84280 D35 1.27619 0.00000 0.00000 0.00003 0.00003 1.27622 D36 -0.87421 0.00000 0.00000 0.00003 0.00003 -0.87417 D37 1.23783 0.00000 0.00000 0.00003 0.00003 1.23786 D38 -2.92633 0.00000 0.00000 0.00003 0.00003 -2.92630 D39 -0.99412 0.00000 0.00000 0.00001 0.00001 -0.99411 D40 1.14535 0.00000 0.00000 0.00001 0.00001 1.14535 D41 -3.07998 0.00000 0.00000 0.00001 0.00001 -3.07997 D42 -3.10029 -0.00000 0.00000 0.00001 0.00001 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00001 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00001 0.00001 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00001 0.00001 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00001 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00001 0.00001 -3.09698 D50 2.10352 0.00000 0.00000 0.00001 0.00001 2.10353 D51 -1.01310 0.00000 0.00000 0.00001 0.00001 -1.01309 D52 -2.07522 0.00000 0.00000 0.00001 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00001 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27986 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00001 -0.00001 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00001 -0.00001 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00001 -0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00000 0.00000 3.00582 D74 -0.13608 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14397 0.00000 0.00000 0.00000 0.00000 -0.14397 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00393 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.441374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889981 8.119658 6.736501 2 9 0 -1.797658 10.945886 2.997556 3 9 0 2.390511 9.338947 -0.058563 4 8 0 1.183795 8.321245 4.467301 5 7 0 1.089590 11.288355 4.951487 6 7 0 2.380313 11.056173 5.306890 7 7 0 2.207900 12.979274 4.100028 8 7 0 -0.464174 7.306554 6.529534 9 7 0 3.547492 3.961777 12.095198 10 6 0 2.998387 12.101624 4.772813 11 6 0 1.013040 12.426458 4.230401 12 6 0 0.044749 10.325489 5.218957 13 6 0 0.056108 9.132833 4.226559 14 6 0 -1.258599 8.306154 4.409907 15 6 0 -1.273464 7.082552 3.494817 16 6 0 -1.413318 7.884819 5.841465 17 6 0 -2.156256 7.391119 8.101589 18 6 0 -0.861792 7.022198 7.818945 19 6 0 2.795896 4.484083 11.367619 20 6 0 0.073524 6.373557 8.739152 21 6 0 -0.236118 6.214713 10.099591 22 6 0 0.649541 5.596023 10.963734 23 6 0 1.879972 5.119876 10.482095 24 6 0 2.202336 5.275820 9.125384 25 6 0 1.306836 5.895390 8.269762 26 6 0 0.171286 9.633478 2.796612 27 6 0 1.243895 9.246863 1.991607 28 6 0 1.344330 9.730046 0.695737 29 6 0 0.411949 10.598505 0.148769 30 6 0 -0.658578 10.996632 0.942517 31 6 0 -0.756380 10.512128 2.236413 32 1 0 4.065624 12.236359 4.884212 33 1 0 0.075972 12.806624 3.845998 34 1 0 1.023096 7.875883 5.318511 35 1 0 -2.099663 8.957345 4.151949 36 1 0 -2.712867 7.262611 9.018677 37 1 0 -1.176797 6.588311 10.491741 38 1 0 0.400916 5.480835 12.013246 39 1 0 3.152170 4.908295 8.751787 40 1 0 1.554213 6.010498 7.220109 41 1 0 1.994665 8.573233 2.384643 42 1 0 0.525790 10.954941 -0.868321 43 1 0 -1.413893 11.680533 0.572690 44 1 0 -0.909035 10.855413 5.176034 45 1 0 0.183144 9.947460 6.234665 46 1 0 -0.412204 6.443206 3.702367 47 1 0 -2.183652 6.497909 3.645907 48 1 0 -1.231971 7.385324 2.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812530 0.000000 3 F 8.691557 5.427972 0.000000 4 O 4.667499 4.235321 4.793259 0.000000 5 N 5.391094 3.503046 5.531112 3.007832 0.000000 6 N 6.200234 4.774999 5.633565 3.101032 1.358744 7 N 7.520322 4.625430 5.529847 4.783400 2.198820 8 N 2.566810 5.243833 7.462096 2.828109 4.556221 9 N 9.351185 12.653674 13.340407 9.098177 10.523907 10 C 7.374619 5.243025 5.598580 4.204444 2.082508 11 C 6.329505 3.407642 5.461261 4.115586 1.349483 12 C 3.972564 2.951945 5.859018 2.424748 1.445802 13 C 4.000722 2.869504 4.884075 1.410074 2.497975 14 C 2.847670 3.041957 5.860879 2.443115 3.834166 15 C 3.767921 3.930318 5.580550 2.918597 5.039315 16 C 1.742633 4.195911 7.168957 2.970486 4.317484 17 C 1.712480 6.230258 9.542286 5.022860 5.970520 18 C 2.547479 6.286252 8.831758 4.135875 5.498209 19 C 8.184978 11.528815 12.421421 8.058354 9.506647 20 C 3.980181 7.574525 9.568791 4.824406 6.287609 21 C 4.688515 8.675327 10.947516 6.178698 7.348627 22 C 6.063534 9.903020 11.769940 7.065119 8.291164 23 C 6.766138 10.172791 11.365153 6.849173 8.322407 24 C 6.302846 9.257422 10.044366 5.657718 7.403390 25 C 4.991145 7.933571 9.077083 4.512053 6.335788 26 C 5.213993 2.374770 3.628187 2.353366 2.867993 27 C 6.393241 3.626246 2.350831 2.643755 3.598943 28 C 7.550733 4.080285 1.347747 4.029292 4.539233 29 C 7.774679 3.621964 2.354609 4.942811 4.899102 30 C 6.842980 2.350162 3.612067 4.793343 4.383267 31 C 5.525121 1.360788 4.067702 3.679825 3.373687 32 H 8.292083 6.293080 5.969257 4.879229 3.124103 33 H 6.254561 2.773570 5.712047 4.661750 2.134167 34 H 4.169207 4.771624 5.737883 0.974027 3.432796 35 H 2.829528 2.319078 6.167309 3.359339 4.030409 36 H 2.444223 7.117445 10.618471 6.084381 6.870758 37 H 4.402482 8.691187 11.471730 6.698457 7.610606 38 H 6.755548 10.769549 12.828566 8.100748 9.168969 39 H 7.133149 9.698684 9.891060 5.820614 7.707249 40 H 4.943004 7.309106 8.047175 3.613130 5.763531 41 H 6.557756 4.515181 2.590805 2.249105 3.844443 42 H 8.805660 4.510377 2.596985 5.986501 5.856553 43 H 7.269885 2.562608 4.511652 5.762013 5.059160 44 H 3.720693 2.354486 6.370847 3.362178 2.057270 45 H 3.610650 3.924195 6.696826 2.601817 2.065475 46 H 4.260967 4.763440 5.512270 2.580575 5.224093 47 H 3.561003 4.511524 6.535868 3.916495 5.947018 48 H 4.658549 3.647262 4.817540 3.286349 5.186900 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862675 6.724748 0.000000 9 N 9.888068 12.125695 7.632667 0.000000 10 C 1.326734 1.359330 6.169936 10.962479 0.000000 11 C 2.214936 1.322986 5.803584 11.829171 2.083586 12 C 2.448773 3.601916 3.330253 10.002435 3.475296 13 C 3.204415 4.409232 2.984910 10.042164 4.215343 14 C 4.648534 5.826723 2.474496 10.051657 5.714826 15 C 5.694151 6.874410 3.148752 10.341538 6.713648 16 C 4.973419 6.488397 1.307174 8.894327 6.195693 17 C 6.467103 8.141611 2.311201 7.761574 7.735629 18 C 5.752793 7.664209 1.378963 6.862529 7.069687 19 C 8.949722 11.195172 6.480854 1.169218 10.077669 20 C 6.247287 8.349402 2.458050 5.398906 7.556284 21 C 7.297632 9.366283 3.740245 4.834653 8.572766 22 C 8.050385 10.200556 4.881435 3.514127 9.282642 23 C 7.891307 10.129583 5.089138 2.593051 9.087990 24 C 6.930011 9.197686 4.239410 3.515103 8.134505 25 C 6.046871 8.269220 2.855916 4.836668 7.321704 26 C 3.633917 4.128079 4.444445 11.403098 4.241417 27 C 3.944128 4.393818 5.222555 11.632765 4.354654 28 C 4.908625 4.784604 6.570935 12.964357 4.998283 29 C 5.539868 4.950349 7.233167 14.021232 5.507342 30 C 5.318472 4.702918 6.698449 13.840610 5.409766 31 C 4.422969 4.283320 5.365816 12.594684 4.801885 32 H 2.100421 2.148954 6.894138 10.987970 1.081461 33 H 3.241646 2.153940 6.143606 12.583007 3.145874 34 H 3.457805 5.378945 2.000671 8.222912 4.696429 35 H 5.080270 5.893531 3.324582 10.951769 6.021800 36 H 7.355879 9.004848 3.354755 7.717032 8.605919 37 H 7.713462 9.651661 4.089350 5.638143 8.974125 38 H 8.943021 11.050376 5.844034 3.495024 10.149167 39 H 7.089393 9.363290 4.875244 3.497223 8.221914 40 H 5.459092 7.663292 2.496105 5.651275 6.721362 41 H 3.853990 4.732991 4.983020 10.861476 4.377254 42 H 6.448467 5.622447 8.307769 15.036217 6.265063 43 H 6.099055 5.219792 7.451017 14.729654 6.106273 44 H 3.298065 3.922226 3.824168 10.735812 4.121114 45 H 2.630126 4.224714 2.735024 9.027351 3.834453 46 H 5.626021 7.052890 2.956509 9.606055 6.692957 47 H 6.660811 7.842196 3.453377 10.519909 7.715249 48 H 5.891692 6.772215 4.156457 11.299698 6.749550 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429825 1.551583 0.000000 14 C 4.708447 2.535941 1.563801 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395297 2.910386 2.514891 1.500274 2.483939 17 C 7.098252 4.665246 4.789988 3.907889 4.700733 18 C 6.752679 4.300405 4.266446 3.664361 4.344100 19 C 10.825885 8.916102 8.950534 8.913861 9.235407 20 C 7.605862 5.292481 5.289367 4.924616 5.460778 21 C 8.636756 6.387327 6.564551 6.147528 6.741830 22 C 9.598164 7.465660 7.632216 7.344281 7.854454 23 C 9.655122 7.626734 7.652584 7.541516 7.913174 24 C 8.746822 6.739028 6.594037 6.587619 6.859209 25 C 7.684894 5.525038 5.328494 5.224148 5.555844 26 C 3.250390 2.522429 1.519427 2.531616 3.013638 27 C 3.895551 3.607932 2.533545 3.604939 3.644308 28 C 4.458053 4.743731 3.805638 4.753711 4.657995 29 C 4.512477 5.090794 4.347780 5.118877 5.137955 30 C 3.955868 4.385549 3.843104 4.429615 4.712997 31 C 3.281996 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112788 6.634669 7.549703 33 H 1.081845 2.835846 3.693503 4.727929 5.891461 34 H 4.678868 2.639629 1.925447 2.493357 3.037996 35 H 4.661525 2.758410 2.164188 1.094523 2.151576 36 H 7.967138 5.605670 5.842033 4.944152 5.711159 37 H 8.836499 6.577303 6.873656 6.320315 7.015024 38 H 10.449357 8.352239 8.607467 8.279323 8.827949 39 H 9.030038 7.175161 6.921706 7.060613 7.207591 40 H 7.098997 4.990213 4.577623 4.591207 4.798214 41 H 4.383805 3.860817 2.731997 3.841453 3.759692 42 H 5.329141 6.138613 5.431250 6.169264 6.104890 43 H 4.452556 5.054857 4.690676 5.112219 5.449769 44 H 2.656459 1.091955 2.190955 2.684748 4.146538 45 H 3.294121 1.092576 2.170771 2.846446 4.223290 46 H 6.173284 4.192967 2.779962 2.165080 1.092524 47 H 6.760781 4.700066 3.506637 2.170061 1.092281 48 H 5.799953 4.238796 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229688 0.000000 21 C 4.722995 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207349 4.269482 1.423833 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852260 6.211957 5.754117 10.337650 6.778673 27 C 4.872100 7.234410 6.583382 10.630257 7.426642 28 C 6.122745 8.518881 7.933443 11.979827 8.807808 29 C 6.565248 8.951556 8.558270 12.997383 9.579112 30 C 5.852581 8.154451 7.944978 12.768298 9.093750 31 C 4.508961 6.789746 6.584481 11.503692 7.752556 32 H 7.061944 8.517022 7.751101 10.185508 8.072786 33 H 5.515800 7.240207 7.079781 11.542853 8.082531 34 H 2.491922 4.253093 3.245574 7.158131 3.854796 35 H 2.115620 4.249227 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601834 2.938116 37 H 4.833419 2.704933 2.726045 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178459 5.896317 4.631487 2.673848 3.409577 40 H 3.770938 4.055946 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902372 6.993507 42 H 7.629353 10.017659 9.636412 14.026533 10.653504 43 H 6.493646 8.696810 8.632098 13.639711 9.852284 44 H 3.085698 4.702740 4.656259 9.625803 5.809325 45 H 2.637762 3.936125 3.486974 7.938651 4.365461 46 H 2.766987 4.826325 4.181337 8.537339 5.060631 47 H 2.708765 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073873 9.123138 9.075178 7.947811 6.724444 27 C 8.782014 9.704687 9.461765 8.220618 7.116991 28 C 10.163063 11.090746 10.831131 9.572630 8.489514 29 C 10.892956 11.918253 11.787625 10.588488 9.427123 30 C 10.339111 11.458732 11.488431 10.386136 9.141883 31 C 8.975969 10.114882 10.198923 9.144990 7.872257 32 H 9.053474 9.629345 9.314382 8.361130 7.699399 33 H 9.091651 10.148099 10.313986 9.439616 8.297582 34 H 5.215729 6.099660 5.915439 4.758489 3.565494 35 H 6.809498 8.078182 8.404428 7.536304 6.159236 36 H 2.898405 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370151 9.180084 8.803838 7.506906 6.502198 42 H 11.972692 12.989644 12.834085 11.616254 10.474428 43 H 11.046456 12.216907 12.332400 11.280339 10.005757 44 H 6.799288 7.974197 8.296338 7.510649 6.251645 45 H 5.389511 6.443339 6.650222 5.853000 4.671570 46 H 6.403725 7.387319 7.278049 6.132514 4.910835 47 H 6.747082 7.898796 8.071275 7.124259 5.824652 48 H 7.806996 8.905294 8.910973 7.801737 6.526026 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128248 5.026569 5.588414 6.201317 6.276302 33 H 3.343524 4.180276 4.582380 4.319511 3.499405 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729707 3.991275 4.939996 5.002704 4.066432 36 H 7.256269 8.304994 9.582297 9.978373 9.131668 37 H 8.384830 9.229296 10.591896 11.206375 10.530409 38 H 10.111554 10.739033 12.125669 12.921165 12.414008 39 H 8.165607 8.256192 9.561251 10.672358 10.610106 40 H 5.882668 6.156913 7.513089 8.506375 8.316617 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884764 4.166907 5.139763 5.204267 4.243269 45 H 3.452381 4.429398 5.663510 6.124896 5.460411 46 H 3.367296 3.678295 4.788377 5.529357 5.330211 47 H 4.012334 4.694841 5.621109 5.981806 5.465589 48 H 2.673331 3.130677 3.898238 4.278010 3.953338 31 32 33 34 35 31 C 0.000000 32 H 5.765027 0.000000 33 H 2.923745 4.161780 0.000000 34 H 4.428956 5.334730 5.232355 0.000000 35 H 2.809099 7.021317 4.432148 3.504575 0.000000 36 H 7.770863 9.369094 8.079004 5.293841 5.189719 37 H 9.150056 9.530362 9.187096 5.767120 6.830590 38 H 11.056208 10.482859 10.976189 7.137426 8.952040 39 H 9.440859 8.336250 9.793537 5.012677 8.070630 40 H 7.102164 7.108090 7.730274 2.716214 5.607880 41 H 3.368908 4.894405 4.872221 3.168252 4.475984 42 H 3.388129 6.874888 5.084867 6.928549 6.007205 43 H 2.136695 6.994517 3.768597 6.552640 4.549410 44 H 2.963532 5.171016 2.558605 3.554015 2.463535 45 H 4.145791 4.704937 3.727202 2.415841 3.244879 46 H 4.338618 7.416759 6.383732 2.593178 3.061133 47 H 4.487508 8.574185 6.704164 3.870355 2.512361 48 H 3.169662 7.585843 5.750042 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928780 10.237820 7.437211 5.490295 42 H 11.039698 12.288908 13.997007 11.662173 9.535610 43 H 9.619775 11.152332 13.138346 11.558970 9.227520 44 H 5.561289 6.821773 8.794858 8.040373 5.806808 45 H 4.831771 5.590707 7.306857 6.367433 4.283759 46 H 5.850438 6.833832 8.405834 6.368466 4.053213 47 H 5.452659 6.920070 8.816280 7.554329 5.194624 48 H 6.739178 8.085939 9.891295 8.070149 5.696588 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629437 6.213120 4.703880 0.000000 45 H 4.471328 7.182259 6.132865 1.771421 0.000000 46 H 3.473677 6.490514 6.182868 4.678259 4.364260 47 H 4.832814 6.898149 6.074272 4.791010 4.919633 48 H 3.438895 5.178071 4.689226 4.427454 4.788097 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418595 0.0696894 0.0645943 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 3124.7387074766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000016 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2406 617. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 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 0.000000638 0.000000134 0.000001695 2 9 -0.000001215 0.000000360 0.000001392 3 9 -0.000002911 0.000000282 -0.000001091 4 8 -0.000000587 0.000000034 -0.000000474 5 7 -0.000000161 -0.000000298 0.000000119 6 7 -0.000000178 -0.000000146 -0.000001185 7 7 0.000000296 -0.000000241 -0.000000576 8 7 0.000000371 0.000000007 0.000000279 9 7 0.000003189 -0.000000764 -0.000002181 10 6 0.000000058 0.000000144 -0.000001097 11 6 -0.000000307 -0.000000094 0.000000118 12 6 0.000000229 0.000000117 0.000000295 13 6 -0.000000683 0.000000194 0.000000108 14 6 -0.000000510 0.000000270 0.000000893 15 6 -0.000001269 0.000000378 0.000000796 16 6 0.000000310 0.000000125 0.000000989 17 6 0.000001329 0.000000066 0.000001321 18 6 0.000001131 -0.000000113 0.000000443 19 6 0.000002781 -0.000001186 -0.000001738 20 6 0.000001558 -0.000000291 -0.000000067 21 6 0.000002312 -0.000000403 0.000000120 22 6 0.000002710 -0.000000506 -0.000000487 23 6 0.000002442 -0.000000479 -0.000001156 24 6 0.000001667 -0.000000509 -0.000001297 25 6 0.000001251 -0.000000360 -0.000000788 26 6 -0.000001300 0.000000241 0.000000216 27 6 -0.000001867 0.000000186 -0.000000457 28 6 -0.000002594 0.000000394 -0.000000437 29 6 -0.000002663 0.000000451 0.000000128 30 6 -0.000002223 0.000000518 0.000000840 31 6 -0.000001454 0.000000449 0.000000725 32 1 0.000000019 -0.000000338 -0.000001715 33 1 -0.000000517 0.000000309 0.000000454 34 1 -0.000000148 -0.000000083 -0.000000461 35 1 -0.000000690 0.000000405 0.000001383 36 1 0.000001831 0.000000035 0.000001552 37 1 0.000002556 -0.000000311 0.000000670 38 1 0.000003285 -0.000000610 -0.000000311 39 1 0.000001444 -0.000000603 -0.000001889 40 1 0.000000708 -0.000000284 -0.000000903 41 1 -0.000001687 0.000000115 -0.000000868 42 1 -0.000003217 0.000000570 0.000000134 43 1 -0.000002356 0.000000648 0.000001249 44 1 0.000000055 0.000000162 0.000000886 45 1 0.000000544 -0.000000065 0.000000211 46 1 -0.000001183 0.000000236 0.000000220 47 1 -0.000001217 0.000000420 0.000001195 48 1 -0.000001776 0.000000436 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000084 Search for a local minimum. Step number 113 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 14 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 113 DE= 4.55D-13 DEPred=-2.44D-11 R=-1.86D-02 Trust test=-1.86D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00163 0.00226 0.00323 0.00376 0.00618 Eigenvalues --- 0.00838 0.00979 0.01159 0.01287 0.01653 Eigenvalues --- 0.01698 0.01822 0.01951 0.02046 0.02049 Eigenvalues --- 0.02093 0.02121 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02204 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02247 0.02248 0.02260 0.02406 Eigenvalues --- 0.02429 0.02610 0.03507 0.04358 0.04687 Eigenvalues --- 0.04973 0.05250 0.05396 0.05470 0.05618 Eigenvalues --- 0.05631 0.05938 0.06587 0.06940 0.07055 Eigenvalues --- 0.07557 0.07997 0.08564 0.09755 0.12594 Eigenvalues --- 0.14912 0.15665 0.15903 0.15928 0.15974 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16017 Eigenvalues --- 0.16024 0.16104 0.16175 0.16497 0.16941 Eigenvalues --- 0.19358 0.19796 0.20151 0.21796 0.22064 Eigenvalues --- 0.22515 0.22911 0.23363 0.23778 0.23906 Eigenvalues --- 0.24181 0.24614 0.24880 0.24993 0.25056 Eigenvalues --- 0.25070 0.25358 0.25816 0.25937 0.28451 Eigenvalues --- 0.29479 0.29932 0.30994 0.31682 0.32284 Eigenvalues --- 0.33314 0.33732 0.34451 0.34541 0.34552 Eigenvalues --- 0.34611 0.34788 0.34998 0.35245 0.35398 Eigenvalues --- 0.35435 0.35472 0.35492 0.35535 0.35698 Eigenvalues --- 0.35945 0.36121 0.36217 0.36897 0.38629 Eigenvalues --- 0.40489 0.41518 0.41742 0.42363 0.43043 Eigenvalues --- 0.43726 0.44673 0.45299 0.45651 0.45977 Eigenvalues --- 0.46337 0.46677 0.47064 0.47189 0.47773 Eigenvalues --- 0.47999 0.48843 0.49725 0.51577 0.52393 Eigenvalues --- 0.52895 0.53923 0.55348 0.55414 0.60171 Eigenvalues --- 0.63507 0.68802 1.22605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.16317027D-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= 1.62717388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 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 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23893 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00001 -0.00001 3.14193 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00001 0.00001 3.04145 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 0.00000 0.00000 -0.00003 -0.00003 -1.34646 D15 2.80027 -0.00000 0.00000 -0.00003 -0.00003 2.80024 D16 0.76185 -0.00000 0.00000 -0.00003 -0.00003 0.76183 D17 1.66266 0.00000 0.00000 -0.00002 -0.00002 1.66263 D18 -0.47383 -0.00000 0.00000 -0.00002 -0.00002 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00002 -0.00002 -2.51227 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22394 -0.00000 0.00000 -0.00004 -0.00004 1.22390 D31 -2.94721 -0.00000 0.00000 -0.00004 -0.00004 -2.94725 D32 -0.82819 -0.00000 0.00000 -0.00004 -0.00004 -0.82822 D33 -2.95484 0.00000 0.00000 -0.00004 -0.00004 -2.95488 D34 -0.84280 -0.00000 0.00000 -0.00004 -0.00004 -0.84284 D35 1.27622 -0.00000 0.00000 -0.00003 -0.00003 1.27619 D36 -0.87417 -0.00000 0.00000 -0.00003 -0.00003 -0.87421 D37 1.23786 -0.00000 0.00000 -0.00003 -0.00003 1.23783 D38 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D39 -0.99411 -0.00000 0.00000 -0.00001 -0.00001 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00001 -0.00001 1.14535 D41 -3.07997 -0.00000 0.00000 -0.00001 -0.00001 -3.07998 D42 -3.10028 0.00000 0.00000 -0.00001 -0.00001 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00001 -0.00001 -0.96082 D44 1.09704 0.00000 0.00000 -0.00001 -0.00001 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06324 D46 -3.08047 -0.00000 0.00000 -0.00001 -0.00001 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02262 D48 0.01964 -0.00000 0.00000 -0.00001 -0.00001 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00001 -0.00001 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00001 -0.00001 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00001 -0.00001 -2.07522 D53 1.09136 -0.00000 0.00000 -0.00001 -0.00001 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27986 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00582 -0.00000 0.00000 -0.00000 -0.00000 3.00582 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13608 D75 -0.14397 0.00000 0.00000 -0.00000 -0.00000 -0.14397 D76 2.99732 0.00000 0.00000 -0.00000 -0.00000 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.541643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889994 8.119637 6.736495 2 9 0 -1.797692 10.945866 2.997535 3 9 0 2.390511 9.338968 -0.058560 4 8 0 1.183780 8.321255 4.467297 5 7 0 1.089596 11.288339 4.951502 6 7 0 2.380297 11.056142 5.306972 7 7 0 2.207979 12.979221 4.100065 8 7 0 -0.464179 7.306559 6.529529 9 7 0 3.547522 3.961819 12.095190 10 6 0 2.998417 12.101572 4.772907 11 6 0 1.013102 12.426429 4.230390 12 6 0 0.044727 10.325497 5.218946 13 6 0 0.056091 9.132838 4.226552 14 6 0 -1.258614 8.306154 4.409903 15 6 0 -1.273477 7.082553 3.494811 16 6 0 -1.413328 7.884815 5.841461 17 6 0 -2.156262 7.391104 8.101584 18 6 0 -0.861795 7.022198 7.818940 19 6 0 2.795918 4.484113 11.367610 20 6 0 0.073528 6.373565 8.739146 21 6 0 -0.236112 6.214718 10.099585 22 6 0 0.649554 5.596035 10.963727 23 6 0 1.879989 5.119899 10.482088 24 6 0 2.202350 5.275846 9.125376 25 6 0 1.306844 5.895409 8.269755 26 6 0 0.171268 9.633480 2.796605 27 6 0 1.243885 9.246875 1.991606 28 6 0 1.344322 9.730058 0.695735 29 6 0 0.411935 10.598507 0.148761 30 6 0 -0.658601 10.996623 0.942504 31 6 0 -0.756405 10.512120 2.236399 32 1 0 4.065650 12.236290 4.884356 33 1 0 0.076060 12.806607 3.845933 34 1 0 1.023084 7.875896 5.318508 35 1 0 -2.099680 8.957343 4.151949 36 1 0 -2.712872 7.262590 9.018671 37 1 0 -1.176793 6.588308 10.491736 38 1 0 0.400931 5.480845 12.013240 39 1 0 3.152187 4.908330 8.751779 40 1 0 1.554219 6.010520 7.220102 41 1 0 1.994660 8.573254 2.384646 42 1 0 0.525778 10.954943 -0.868328 43 1 0 -1.413921 11.680517 0.572672 44 1 0 -0.909046 10.855438 5.175996 45 1 0 0.183089 9.947470 6.234659 46 1 0 -0.412214 6.443211 3.702358 47 1 0 -2.183662 6.497907 3.645903 48 1 0 -1.231988 7.385326 2.445362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.691563 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391105 3.503100 5.531108 3.007809 0.000000 6 N 6.200207 4.775066 5.633624 3.101018 1.358744 7 N 7.520350 4.625528 5.529821 4.783356 2.198820 8 N 2.566809 5.243834 7.462094 2.828105 4.556200 9 N 9.351185 12.653677 13.340391 9.098170 10.523857 10 C 7.374610 5.243116 5.598625 4.204415 2.082509 11 C 6.329549 3.407721 5.461205 4.115545 1.349483 12 C 3.972576 2.951954 5.859011 2.424748 1.445802 13 C 4.000726 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041951 5.860885 2.443115 3.834168 15 C 3.767915 3.930301 5.580560 2.918599 5.039315 16 C 1.742633 4.195912 7.168960 2.970484 4.317479 17 C 1.712480 6.230266 9.542288 5.022858 5.970515 18 C 2.547479 6.286256 8.831756 4.135871 5.498189 19 C 8.184978 11.528819 12.421406 8.058348 9.506602 20 C 3.980181 7.574529 9.568785 4.824401 6.287579 21 C 4.688516 8.675333 10.947510 6.178694 7.348598 22 C 6.063535 9.903026 11.769931 7.065113 8.291129 23 C 6.766138 10.172795 11.365141 6.849167 8.322364 24 C 6.302846 9.257424 10.044353 5.657711 7.403345 25 C 4.991144 7.933572 9.077073 4.512046 6.335747 26 C 5.213999 2.374770 3.628187 2.353365 2.868008 27 C 6.393247 3.626246 2.350831 2.643754 3.598940 28 C 7.550740 4.080285 1.347747 4.029290 4.539238 29 C 7.774688 3.621964 2.354609 4.942810 4.899124 30 C 6.842989 2.350161 3.612067 4.793342 4.383304 31 C 5.525129 1.360788 4.067702 3.679825 3.373725 32 H 8.292059 6.293177 5.969337 4.879203 3.124103 33 H 6.254639 2.773641 5.711941 4.661707 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432766 35 H 2.829528 2.319071 6.167320 3.359339 4.030423 36 H 2.444223 7.117454 10.618473 6.084379 6.870755 37 H 4.402483 8.691195 11.471727 6.698453 7.610585 38 H 6.755549 10.769556 12.828558 8.100743 9.168936 39 H 7.133149 9.698684 9.891045 5.820607 7.707198 40 H 4.943003 7.309105 8.047164 3.613122 5.763488 41 H 6.557759 4.515181 2.590805 2.249103 3.844422 42 H 8.805669 4.510377 2.596985 5.986500 5.856575 43 H 7.269895 2.562607 4.511652 5.762013 5.059205 44 H 3.720743 2.354476 6.370818 3.362180 2.057272 45 H 3.610630 3.924189 6.696835 2.601831 2.065473 46 H 4.260961 4.763426 5.512275 2.580577 5.224085 47 H 3.560993 4.511506 6.535880 3.916497 5.947020 48 H 4.658543 3.647240 4.817554 3.286353 5.186907 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862619 6.724717 0.000000 9 N 9.887959 12.125590 7.632667 0.000000 10 C 1.326734 1.359329 6.169882 10.962341 0.000000 11 C 2.214935 1.322987 5.803574 11.829116 2.083586 12 C 2.448771 3.601918 3.330255 10.002434 3.475296 13 C 3.204425 4.409228 2.984908 10.042160 4.215349 14 C 4.648531 5.826734 2.474497 10.051658 5.714830 15 C 5.694155 6.874414 3.148755 10.341544 6.713654 16 C 4.973387 6.488397 1.307174 8.894327 6.195671 17 C 6.467049 8.141609 2.311201 7.761574 7.735587 18 C 5.752725 7.664181 1.378963 6.862529 7.069625 19 C 8.949617 11.195078 6.480854 1.169218 10.077540 20 C 6.247202 8.349350 2.458050 5.398906 7.556196 21 C 7.297543 9.366234 3.740245 4.834653 8.572674 22 C 8.050287 10.200490 4.881435 3.514127 9.282534 23 C 7.891205 10.129499 5.089137 2.593051 9.087871 24 C 6.929913 9.197596 4.239409 3.515103 8.134386 25 C 6.046780 8.269145 2.855915 4.836668 7.321600 26 C 3.633967 4.128097 4.444444 11.403092 4.241464 27 C 3.944177 4.393801 5.222553 11.632754 4.354689 28 C 4.908691 4.784604 6.570934 12.964345 4.998344 29 C 5.539947 4.950392 7.233166 14.021223 5.507433 30 C 5.318554 4.702995 6.698450 13.840605 5.409868 31 C 4.423039 4.283388 5.365816 12.594681 4.801970 32 H 2.100422 2.148954 6.894070 10.987787 1.081461 33 H 3.241646 2.153940 6.143620 12.582986 3.145874 34 H 3.457763 5.378895 2.000666 8.222907 4.696377 35 H 5.080279 5.893567 3.324581 10.951768 6.021824 36 H 7.355822 9.004850 3.354755 7.717032 8.605875 37 H 7.713379 9.651627 4.089350 5.638143 8.974044 38 H 8.942923 11.050313 5.844034 3.495024 10.149059 39 H 7.089295 9.363186 4.875243 3.497223 8.221788 40 H 5.459008 7.663213 2.496104 5.651276 6.721264 41 H 3.854015 4.732940 4.983017 10.861462 4.377253 42 H 6.448551 5.622494 8.307769 15.036207 6.265160 43 H 6.099142 5.219894 7.451018 14.729651 6.106389 44 H 3.298062 3.922235 3.824200 10.735839 4.121116 45 H 2.630111 4.224712 2.735016 9.027361 3.834443 46 H 5.626014 7.052873 2.956513 9.606063 6.692947 47 H 6.660809 7.842207 3.453381 10.519917 7.715254 48 H 5.891715 6.772228 4.156460 11.299703 6.749575 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429815 1.551583 0.000000 14 C 4.708459 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395310 2.910390 2.514892 1.500274 2.483938 17 C 7.098275 4.665255 4.789990 3.907889 4.700731 18 C 6.752677 4.300411 4.266446 3.664361 4.344101 19 C 10.825837 8.916103 8.950532 8.913861 9.235412 20 C 7.605843 5.292485 5.289366 4.924616 5.460781 21 C 8.636744 6.387332 6.564550 6.147528 6.741832 22 C 9.598140 7.465664 7.632215 7.344281 7.854457 23 C 9.655082 7.626735 7.652582 7.541517 7.913178 24 C 8.746773 6.739028 6.594034 6.587619 6.859215 25 C 7.684854 5.525038 5.328491 5.224148 5.555849 26 C 3.250383 2.522427 1.519427 2.531618 3.013637 27 C 3.895508 3.607926 2.533544 3.604944 3.644314 28 C 4.458017 4.743726 3.805638 4.753716 4.658001 29 C 4.512472 5.090791 4.347780 5.118881 5.137956 30 C 3.955898 4.385549 3.843104 4.429616 4.712991 31 C 3.282032 3.093902 2.554071 3.137295 3.689565 32 H 3.127599 4.464405 5.112797 6.634672 7.549710 33 H 1.081845 2.835851 3.693487 4.727948 5.891462 34 H 4.678830 2.639628 1.925447 2.493357 3.038002 35 H 4.661559 2.758407 2.164188 1.094523 2.151575 36 H 7.967167 5.605681 5.842036 4.944152 5.711156 37 H 8.836501 6.577310 6.873657 6.320315 7.015026 38 H 10.449338 8.352243 8.607466 8.279323 8.827952 39 H 9.029976 7.175159 6.921702 7.060613 7.207597 40 H 7.098949 4.990212 4.577619 4.591207 4.798219 41 H 4.383742 3.860810 2.731996 3.841458 3.759704 42 H 5.329136 6.138609 5.431251 6.169268 6.104892 43 H 4.452609 5.054859 4.690676 5.112219 5.449760 44 H 2.656471 1.091955 2.190955 2.684762 4.146547 45 H 3.294125 1.092576 2.170771 2.846429 4.223280 46 H 6.173269 4.192968 2.779961 2.165080 1.092524 47 H 6.760792 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722995 3.010460 2.498969 3.714309 1.404245 22 C 5.977592 4.391667 3.769324 2.450790 2.425927 23 C 6.326619 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951764 3.761051 2.450873 2.426117 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211960 5.754117 10.337645 6.778672 27 C 4.872101 7.234412 6.583380 10.630248 7.426637 28 C 6.122748 8.518884 7.933442 11.979816 8.807804 29 C 6.565252 8.951561 8.558271 12.997376 9.579111 30 C 5.852584 8.154458 7.944980 12.768294 9.093751 31 C 4.508963 6.789752 6.584484 11.503690 7.752557 32 H 7.061911 8.516958 7.751017 10.185336 8.072670 33 H 5.515835 7.240268 7.079812 11.542840 8.082547 34 H 2.491919 4.253089 3.245570 7.158126 3.854791 35 H 2.115619 4.249226 4.327120 9.800125 5.695710 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896317 4.631487 2.673848 3.409577 40 H 3.770937 4.055945 2.686861 4.590595 2.152148 41 H 4.902846 7.163170 6.332192 9.902360 6.993500 42 H 7.629357 10.017665 9.636414 14.026524 10.653502 43 H 6.493650 8.696818 8.632101 13.639709 9.852286 44 H 3.085733 4.702789 4.656299 9.625832 5.809362 45 H 2.637744 3.936111 3.486967 7.938661 4.365461 46 H 2.766986 4.826323 4.181339 8.537346 5.060635 47 H 2.708764 4.544408 4.408678 9.406187 5.572386 48 H 3.437421 5.731245 5.398541 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073872 9.123136 9.075174 7.947806 6.724439 27 C 8.782010 9.704681 9.461757 8.220608 7.116983 28 C 10.163060 11.090740 10.831122 9.572620 8.489506 29 C 10.892955 11.918250 11.787619 10.588480 9.427117 30 C 10.339113 11.458732 11.488428 10.386131 9.141880 31 C 8.975972 10.114884 10.198921 9.144987 7.872255 32 H 9.053348 9.629199 9.314223 8.360976 7.699267 33 H 9.091678 10.148115 10.313980 9.439596 8.297571 34 H 5.215724 6.099655 5.915434 4.758484 3.565488 35 H 6.809498 8.078181 8.404427 7.536303 6.159235 36 H 2.898405 4.226885 5.275138 5.302636 4.311401 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370144 9.180075 8.803827 7.506895 6.502188 42 H 11.972691 12.989641 12.834078 11.616245 10.474422 43 H 11.046460 12.216910 12.332399 11.280335 10.005754 44 H 6.799328 7.974233 8.296369 7.510675 6.251672 45 H 5.389510 6.443342 6.650230 5.853010 4.671577 46 H 6.403728 7.387323 7.278055 6.132520 4.910841 47 H 6.747085 7.898799 8.071281 7.124265 5.824658 48 H 7.806999 8.905297 8.910978 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128308 5.026626 5.588504 6.201438 6.276425 33 H 3.343484 4.180196 4.582291 4.319444 3.499381 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729712 3.991283 4.940005 5.002713 4.066437 36 H 7.256273 8.304996 9.582300 9.978380 9.131676 37 H 8.384831 9.229294 10.591895 11.206377 10.530413 38 H 10.111552 10.739027 12.125664 12.921163 12.414009 39 H 8.165600 8.256181 9.561238 10.672348 10.610098 40 H 5.882663 6.156904 7.513080 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884746 4.166885 5.139736 5.204238 4.243242 45 H 3.452383 4.429405 5.663516 6.124898 5.460410 46 H 3.367293 3.678297 4.788378 5.529354 5.330203 47 H 4.012334 4.694849 5.621117 5.981809 5.465586 48 H 2.673330 3.130687 3.898247 4.278012 3.953330 31 32 33 34 35 31 C 0.000000 32 H 5.765124 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334673 5.232326 0.000000 35 H 2.809102 7.021340 4.432192 3.504575 0.000000 36 H 7.770870 9.369025 8.079076 5.293837 5.189718 37 H 9.150061 9.530248 9.187142 5.767116 6.830589 38 H 11.056210 10.482710 10.976212 7.137421 8.952038 39 H 9.440854 8.336089 9.793500 5.012671 8.070629 40 H 7.102160 7.107968 7.730249 2.716209 5.607879 41 H 3.368908 4.894424 4.872131 3.168251 4.475992 42 H 3.388129 6.875021 5.084798 6.928549 6.007214 43 H 2.136695 6.994655 3.768602 6.552640 4.549414 44 H 2.963510 5.171016 2.558624 3.554027 2.463544 45 H 4.145789 4.704924 3.727215 2.415852 3.244853 46 H 4.338609 7.416749 6.383716 2.593185 3.061133 47 H 4.487502 8.574189 6.704181 3.870359 2.512361 48 H 3.169651 7.585876 5.750032 3.685238 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325559 4.958815 4.305150 0.000000 40 H 4.796937 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928775 10.237812 7.437198 5.490284 42 H 11.039705 12.288910 13.997005 11.662162 9.535602 43 H 9.619784 11.152338 13.138349 11.558964 9.227515 44 H 5.561340 6.821817 8.794897 8.040394 5.806830 45 H 4.831758 5.590702 7.306859 6.367446 4.283768 46 H 5.850436 6.833834 8.405838 6.368474 4.053221 47 H 5.452654 6.920071 8.816284 7.554337 5.194632 48 H 6.739175 8.085940 9.891298 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629418 6.213089 4.703854 0.000000 45 H 4.471338 7.182261 6.132862 1.771421 0.000000 46 H 3.473685 6.490511 6.182858 4.678269 4.364260 47 H 4.832826 6.898154 6.074265 4.791023 4.919619 48 H 3.438912 5.178074 4.689214 4.427452 4.788089 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418582 0.0696898 0.0645944 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 3124.7382701789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000015 -0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3522 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2438 2167. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 0.000000696 0.000000284 0.000001721 2 9 -0.000001038 0.000000573 0.000001376 3 9 -0.000003006 0.000000314 -0.000001018 4 8 -0.000000564 0.000000029 -0.000000529 5 7 0.000000260 0.000000004 -0.000000373 6 7 0.000000323 -0.000000205 -0.000000538 7 7 -0.000000855 0.000000013 -0.000000603 8 7 0.000000486 -0.000000036 0.000000396 9 7 0.000003160 -0.000001056 -0.000002196 10 6 -0.000000021 -0.000000508 -0.000001277 11 6 -0.000000168 0.000000379 -0.000000112 12 6 -0.000000059 0.000000033 0.000000319 13 6 -0.000000594 -0.000000024 0.000000250 14 6 -0.000000626 0.000000301 0.000000873 15 6 -0.000001231 0.000000328 0.000000721 16 6 0.000000003 0.000000160 0.000000850 17 6 0.000001376 -0.000000001 0.000001243 18 6 0.000001146 -0.000000130 0.000000578 19 6 0.000002827 -0.000000610 -0.000001699 20 6 0.000001584 -0.000000255 -0.000000059 21 6 0.000002303 -0.000000376 0.000000063 22 6 0.000002694 -0.000000542 -0.000000426 23 6 0.000002421 -0.000000719 -0.000001201 24 6 0.000001665 -0.000000549 -0.000001337 25 6 0.000001280 -0.000000340 -0.000000756 26 6 -0.000001362 0.000000300 0.000000182 27 6 -0.000001773 0.000000243 -0.000000467 28 6 -0.000002387 0.000000276 -0.000000444 29 6 -0.000002744 0.000000508 0.000000162 30 6 -0.000002217 0.000000545 0.000000722 31 6 -0.000001612 0.000000394 0.000000823 32 1 0.000000127 -0.000000338 -0.000001721 33 1 -0.000000355 0.000000018 0.000000582 34 1 -0.000000156 -0.000000044 -0.000000423 35 1 -0.000000662 0.000000355 0.000001380 36 1 0.000001807 -0.000000008 0.000001560 37 1 0.000002561 -0.000000324 0.000000649 38 1 0.000003279 -0.000000619 -0.000000316 39 1 0.000001421 -0.000000601 -0.000001885 40 1 0.000000708 -0.000000309 -0.000000886 41 1 -0.000001696 0.000000120 -0.000000913 42 1 -0.000003218 0.000000567 0.000000114 43 1 -0.000002354 0.000000634 0.000001258 44 1 0.000000126 0.000000137 0.000000940 45 1 0.000000604 -0.000000053 0.000000249 46 1 -0.000001177 0.000000244 0.000000216 47 1 -0.000001201 0.000000437 0.000001197 48 1 -0.000001781 0.000000449 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000083 Search for a local minimum. Step number 114 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 16 17 15 19 20 21 22 23 24 25 26 27 28 29 30 114 DE= 1.68D-11 DEPred=-2.54D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 1 Eigenvalues --- 0.00172 0.00217 0.00324 0.00371 0.00619 Eigenvalues --- 0.00837 0.00966 0.01154 0.01287 0.01655 Eigenvalues --- 0.01697 0.01823 0.01950 0.02046 0.02049 Eigenvalues --- 0.02096 0.02120 0.02129 0.02152 0.02176 Eigenvalues --- 0.02180 0.02203 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02246 0.02249 0.02260 0.02406 Eigenvalues --- 0.02442 0.02623 0.03482 0.04358 0.04679 Eigenvalues --- 0.04977 0.05249 0.05426 0.05468 0.05618 Eigenvalues --- 0.05631 0.05936 0.06414 0.06959 0.07070 Eigenvalues --- 0.07568 0.07964 0.08568 0.09754 0.12588 Eigenvalues --- 0.14946 0.15674 0.15900 0.15920 0.15974 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16016 Eigenvalues --- 0.16024 0.16105 0.16171 0.16504 0.16945 Eigenvalues --- 0.19332 0.19779 0.20068 0.21806 0.22077 Eigenvalues --- 0.22521 0.22915 0.23370 0.23791 0.23929 Eigenvalues --- 0.24213 0.24615 0.24877 0.24990 0.25054 Eigenvalues --- 0.25070 0.25397 0.25830 0.25918 0.28413 Eigenvalues --- 0.29464 0.29918 0.31005 0.31684 0.32236 Eigenvalues --- 0.33272 0.33721 0.34451 0.34541 0.34553 Eigenvalues --- 0.34611 0.34793 0.34982 0.35245 0.35398 Eigenvalues --- 0.35433 0.35472 0.35492 0.35534 0.35690 Eigenvalues --- 0.35945 0.36121 0.36231 0.36900 0.38658 Eigenvalues --- 0.40447 0.41517 0.41743 0.42361 0.43064 Eigenvalues --- 0.43737 0.44658 0.45302 0.45663 0.45927 Eigenvalues --- 0.46335 0.46678 0.47068 0.47191 0.47757 Eigenvalues --- 0.48000 0.48829 0.49751 0.51523 0.52376 Eigenvalues --- 0.52889 0.54021 0.55280 0.55398 0.60166 Eigenvalues --- 0.63572 0.68717 1.22598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.83712024D-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= 1.72403412D-03 Quartic linear search produced a step of -0.70809. Iteration 1 RMS(Cart)= 0.00002790 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 3.29310 -0.00000 -0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 -0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 -0.00000 0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 0.00000 2.66465 R6 1.84064 0.00000 -0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 -0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 -0.00000 0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 -0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 -0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 -0.00000 0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 -0.00000 0.00000 0.00000 2.83511 R25 2.06835 -0.00000 -0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 -0.00000 0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 -0.00000 0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 -0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 -0.00000 0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 -0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 -0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 -0.00000 0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 -0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 -0.00000 0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63643 0.00000 -0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 -0.00000 0.00000 2.62034 R48 2.62840 -0.00000 -0.00000 0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61744 0.00000 -0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 A1 1.55982 0.00000 -0.00000 0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 -0.00000 0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 -0.00000 0.00000 2.12269 A5 2.23893 -0.00000 -0.00000 0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 -0.00000 0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 -0.00000 0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 -0.00000 0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 -0.00000 0.00000 2.02316 A10 2.11349 -0.00000 -0.00000 0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 -0.00000 0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 -0.00000 0.00000 -0.00000 2.13573 A14 2.21484 0.00000 0.00000 -0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 -0.00000 0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 -0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 0.00000 1.93295 A19 1.90469 0.00000 -0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 -0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A24 1.90202 0.00000 -0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 -0.00000 0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 -0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 -0.00000 0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 0.00000 0.00000 -0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 0.00000 2.14079 A41 2.15511 0.00000 -0.00000 0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 -0.00000 -0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 -0.00000 -0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 -0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 -0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 -0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 -0.00000 -0.00000 0.00000 -0.00000 2.09631 A58 2.09806 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 -0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 -0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 -0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 0.00000 2.04189 A69 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 0.00000 2.08971 A71 2.10121 -0.00000 -0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 -0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 0.00000 2.06201 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 -0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 -0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 -0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 A85 3.14193 0.00000 0.00001 -0.00000 0.00000 3.14194 D1 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D2 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 -0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96463 D8 0.01026 -0.00000 -0.00000 0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 -0.00000 0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 -0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 -0.00000 0.00000 0.12475 D14 -1.34646 -0.00000 0.00002 0.00000 0.00002 -1.34643 D15 2.80024 0.00000 0.00002 0.00000 0.00002 2.80027 D16 0.76183 0.00000 0.00002 0.00000 0.00002 0.76185 D17 1.66263 -0.00000 0.00002 0.00000 0.00002 1.66266 D18 -0.47385 0.00000 0.00002 0.00000 0.00002 -0.47383 D19 -2.51227 0.00000 0.00002 0.00000 0.00002 -2.51225 D20 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 -0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 -0.00000 0.00000 -0.00492 D27 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 -0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D30 1.22390 0.00000 0.00003 0.00000 0.00003 1.22393 D31 -2.94725 0.00000 0.00003 0.00000 0.00003 -2.94722 D32 -0.82822 0.00000 0.00003 0.00000 0.00003 -0.82820 D33 -2.95488 -0.00000 0.00003 0.00000 0.00003 -2.95485 D34 -0.84284 0.00000 0.00002 0.00000 0.00003 -0.84281 D35 1.27619 0.00000 0.00002 0.00000 0.00003 1.27621 D36 -0.87421 0.00000 0.00002 0.00000 0.00003 -0.87418 D37 1.23783 0.00000 0.00002 0.00000 0.00003 1.23785 D38 -2.92633 0.00000 0.00002 0.00000 0.00003 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99411 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10028 D43 -0.96082 -0.00000 0.00000 0.00000 0.00001 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06324 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02262 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00001 0.00000 0.00001 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00001 0.00000 0.00001 2.10353 D51 -1.01310 0.00000 0.00001 0.00000 0.00001 -1.01309 D52 -2.07522 0.00000 0.00001 0.00000 0.00001 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00001 1.09136 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 -0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 -0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 -0.00000 0.00000 0.00000 1.00008 D63 2.27986 -0.00000 -0.00001 -0.00000 -0.00001 2.27985 D64 -0.86683 -0.00000 -0.00001 -0.00000 -0.00001 -0.86684 D65 -1.85403 -0.00000 -0.00001 -0.00000 -0.00001 -1.85404 D66 1.28247 -0.00000 -0.00001 -0.00000 -0.00001 1.28247 D67 0.22773 -0.00000 -0.00001 -0.00000 -0.00001 0.22772 D68 -2.91896 -0.00000 -0.00000 -0.00000 -0.00001 -2.91896 D69 -0.00844 -0.00000 -0.00000 0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D71 3.11587 -0.00000 -0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 -0.00000 0.00000 0.00000 -0.01792 D73 3.00582 0.00000 0.00000 0.00001 0.00001 3.00583 D74 -0.13608 0.00000 0.00000 0.00001 0.00001 -0.13606 D75 -0.14397 0.00000 0.00000 0.00001 0.00001 -0.14396 D76 2.99732 0.00000 0.00000 0.00001 0.00001 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 -0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 -0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 -0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 -0.00000 0.00000 0.00421 D101 -3.12394 0.00000 -0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 -0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 -0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D111 0.00394 0.00000 -0.00000 0.00000 -0.00000 0.00394 D112 -3.13701 0.00000 -0.00000 0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 -0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 -0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 0.00000 3.14070 D117 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 -0.00000 0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 -0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 -0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.099599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889982 8.119660 6.736502 2 9 0 -1.797667 10.945880 2.997549 3 9 0 2.390511 9.338949 -0.058563 4 8 0 1.183790 8.321246 4.467300 5 7 0 1.089590 11.288350 4.951491 6 7 0 2.380308 11.056162 5.306908 7 7 0 2.207922 12.979261 4.100042 8 7 0 -0.464177 7.306553 6.529532 9 7 0 3.547502 3.961790 12.095194 10 6 0 2.998395 12.101608 4.772838 11 6 0 1.013056 12.426452 4.230402 12 6 0 0.044743 10.325490 5.218954 13 6 0 0.056103 9.132834 4.226556 14 6 0 -1.258604 8.306153 4.409905 15 6 0 -1.273469 7.082551 3.494816 16 6 0 -1.413321 7.884819 5.841464 17 6 0 -2.156256 7.391123 8.101590 18 6 0 -0.861793 7.022200 7.818944 19 6 0 2.795903 4.484090 11.367615 20 6 0 0.073524 6.373560 8.739150 21 6 0 -0.236120 6.214706 10.099588 22 6 0 0.649541 5.596018 10.963730 23 6 0 1.879977 5.119882 10.482092 24 6 0 2.202343 5.275835 9.125382 25 6 0 1.306841 5.895404 8.269762 26 6 0 0.171281 9.633478 2.796610 27 6 0 1.243892 9.246864 1.991606 28 6 0 1.344328 9.730047 0.695736 29 6 0 0.411946 10.598504 0.148766 30 6 0 -0.658583 10.996629 0.942513 31 6 0 -0.756386 10.512126 2.236408 32 1 0 4.065631 12.236337 4.884249 33 1 0 0.075995 12.806624 3.845987 34 1 0 1.023091 7.875884 5.318509 35 1 0 -2.099668 8.957344 4.151948 36 1 0 -2.712865 7.262619 9.018679 37 1 0 -1.176802 6.588295 10.491738 38 1 0 0.400914 5.480823 12.013241 39 1 0 3.152181 4.908319 8.751786 40 1 0 1.554220 6.010519 7.220109 41 1 0 1.994663 8.573236 2.384643 42 1 0 0.525789 10.954941 -0.868324 43 1 0 -1.413899 11.680530 0.572685 44 1 0 -0.909039 10.855418 5.176024 45 1 0 0.183129 9.947461 6.234663 46 1 0 -0.412208 6.443206 3.702367 47 1 0 -2.183656 6.497908 3.645907 48 1 0 -1.231976 7.385322 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812529 0.000000 3 F 8.691558 5.427972 0.000000 4 O 4.667497 4.235321 4.793259 0.000000 5 N 5.391090 3.503060 5.531113 3.007826 0.000000 6 N 6.200220 4.775015 5.633579 3.101026 1.358743 7 N 7.520323 4.625458 5.529847 4.783390 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556217 9 N 9.351186 12.653674 13.340400 9.098174 10.523892 10 C 7.374610 5.243049 5.598593 4.204436 2.082509 11 C 6.329511 3.407666 5.461253 4.115579 1.349483 12 C 3.972562 2.951947 5.859017 2.424748 1.445802 13 C 4.000721 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860880 2.443115 3.834166 15 C 3.767922 3.930314 5.580554 2.918597 5.039315 16 C 1.742633 4.195911 7.168958 2.970485 4.317481 17 C 1.712480 6.230258 9.542286 5.022858 5.970513 18 C 2.547479 6.286252 8.831757 4.135874 5.498202 19 C 8.184978 11.528816 12.421415 8.058351 9.506634 20 C 3.980181 7.574526 9.568789 4.824404 6.287600 21 C 4.688516 8.675332 10.947516 6.178699 7.348623 22 C 6.063535 9.903024 11.769939 7.065118 8.291158 23 C 6.766138 10.172792 11.365148 6.849171 8.322395 24 C 6.302846 9.257420 10.044359 5.657713 7.403372 25 C 4.991145 7.933568 9.077078 4.512047 6.335770 26 C 5.213993 2.374770 3.628187 2.353366 2.867998 27 C 6.393242 3.626246 2.350831 2.643755 3.598944 28 C 7.550734 4.080285 1.347747 4.029291 4.539235 29 C 7.774681 3.621964 2.354609 4.942811 4.899108 30 C 6.842982 2.350162 3.612067 4.793342 4.383277 31 C 5.525121 1.360788 4.067702 3.679825 3.373697 32 H 8.292070 6.293106 5.969278 4.879221 3.124103 33 H 6.254577 2.773594 5.712028 4.661744 2.134168 34 H 4.169205 4.771624 5.737883 0.974027 3.432790 35 H 2.829528 2.319076 6.167312 3.359339 4.030413 36 H 2.444223 7.117444 10.618471 6.084379 6.870749 37 H 4.402484 8.691195 11.471733 6.698460 7.610610 38 H 6.755549 10.769554 12.828566 8.100749 9.168967 39 H 7.133149 9.698679 9.891051 5.820607 7.707225 40 H 4.943004 7.309100 8.047167 3.613121 5.763507 41 H 6.557756 4.515181 2.590805 2.249105 3.844439 42 H 8.805662 4.510377 2.596984 5.986500 5.856559 43 H 7.269887 2.562607 4.511652 5.762013 5.059171 44 H 3.720699 2.354484 6.370841 3.362179 2.057271 45 H 3.610639 3.924194 6.696829 2.601820 2.065474 46 H 4.260967 4.763437 5.512273 2.580575 5.224092 47 H 3.561004 4.511519 6.535872 3.916496 5.947018 48 H 4.658549 3.647257 4.817544 3.286349 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862660 6.724741 0.000000 9 N 9.888037 12.125663 7.632667 0.000000 10 C 1.326734 1.359329 6.169922 10.962439 0.000000 11 C 2.214935 1.322987 5.803584 11.829154 2.083586 12 C 2.448772 3.601917 3.330254 10.002434 3.475296 13 C 3.204416 4.409232 2.984910 10.042162 4.215345 14 C 4.648531 5.826727 2.474496 10.051657 5.714827 15 C 5.694150 6.874414 3.148751 10.341538 6.713650 16 C 4.973408 6.488397 1.307174 8.894327 6.195686 17 C 6.467083 8.141604 2.311201 7.761575 7.735612 18 C 5.752772 7.664200 1.378963 6.862529 7.069668 19 C 8.949693 11.195145 6.480854 1.169218 10.077632 20 C 6.247263 8.349387 2.458050 5.398906 7.556259 21 C 7.297613 9.366274 3.740245 4.834653 8.572746 22 C 8.050363 10.200541 4.881435 3.514127 9.282617 23 C 7.891278 10.129558 5.089138 2.593051 9.087956 24 C 6.929977 9.197654 4.239409 3.515103 8.134465 25 C 6.046838 8.269192 2.855914 4.836668 7.321667 26 C 3.633927 4.128087 4.444445 11.403095 4.241429 27 C 3.944139 4.393819 5.222555 11.632760 4.354664 28 C 4.908640 4.784609 6.570936 12.964352 4.998300 29 C 5.539886 4.950365 7.233167 14.021228 5.507366 30 C 5.318491 4.702942 6.698450 13.840607 5.409792 31 C 4.422985 4.283340 5.365817 12.594682 4.801907 32 H 2.100422 2.148954 6.894120 10.987917 1.081461 33 H 3.241646 2.153940 6.143613 12.582999 3.145874 34 H 3.457794 5.378934 2.000670 8.222910 4.696416 35 H 5.080271 5.893542 3.324582 10.951769 6.021806 36 H 7.355856 9.004839 3.354755 7.717034 8.605898 37 H 7.713450 9.651661 4.089352 5.638143 8.974113 38 H 8.943003 11.050365 5.844035 3.495024 10.149145 39 H 7.089354 9.363250 4.875242 3.497223 8.221867 40 H 5.459054 7.663257 2.496103 5.651275 6.721321 41 H 3.853995 4.732983 4.983019 10.861470 4.377255 42 H 6.448486 5.622464 8.307769 15.036213 6.265088 43 H 6.099075 5.219821 7.451018 14.729652 6.106302 44 H 3.298064 3.922230 3.824177 10.735818 4.121115 45 H 2.630121 4.224713 2.735022 9.027352 3.834450 46 H 5.626017 7.052889 2.956507 9.606055 6.692955 47 H 6.660808 7.842202 3.453376 10.519911 7.715250 48 H 5.891696 6.772223 4.156456 11.299697 6.749557 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429825 1.551583 0.000000 14 C 4.708453 2.535940 1.563801 0.000000 15 C 5.858888 3.902177 2.550855 1.528009 0.000000 16 C 5.395300 2.910386 2.514891 1.500274 2.483938 17 C 7.098252 4.665244 4.789987 3.907889 4.700734 18 C 6.752676 4.300405 4.266446 3.664361 4.344100 19 C 10.825870 8.916102 8.950533 8.913861 9.235407 20 C 7.605855 5.292482 5.289366 4.924616 5.460778 21 C 8.636757 6.387332 6.564553 6.147529 6.741829 22 C 9.598160 7.465664 7.632217 7.344281 7.854452 23 C 9.655110 7.626734 7.652583 7.541516 7.913173 24 C 8.746803 6.739024 6.594034 6.587618 6.859210 25 C 7.684877 5.525033 5.328490 5.224147 5.555845 26 C 3.250393 2.522428 1.519427 2.531617 3.013639 27 C 3.895546 3.607931 2.533545 3.604940 3.644310 28 C 4.458050 4.743730 3.805638 4.753713 4.657998 29 C 4.512481 5.090794 4.347780 5.118879 5.137957 30 C 3.955880 4.385549 3.843104 4.429616 4.712998 31 C 3.282009 3.093900 2.554070 3.137296 3.689573 32 H 3.127599 4.464405 5.112789 6.634669 7.549704 33 H 1.081845 2.835849 3.693503 4.727938 5.891468 34 H 4.678862 2.639629 1.925447 2.493356 3.037996 35 H 4.661536 2.758409 2.164188 1.094523 2.151576 36 H 7.967137 5.605666 5.842031 4.944152 5.711160 37 H 8.836508 6.577313 6.873662 6.320317 7.015023 38 H 10.449357 8.352245 8.607470 8.279324 8.827947 39 H 9.030011 7.175153 6.921700 7.060611 7.207593 40 H 7.098972 4.990202 4.577615 4.591205 4.798217 41 H 4.383795 3.860816 2.731997 3.841454 3.759695 42 H 5.329144 6.138612 5.431250 6.169265 6.104893 43 H 4.452573 5.054857 4.690676 5.112220 5.449769 44 H 2.656464 1.091955 2.190955 2.684750 4.146540 45 H 3.294122 1.092576 2.170771 2.846441 4.223286 46 H 6.173285 4.192967 2.779962 2.165080 1.092524 47 H 6.760787 4.700066 3.506637 2.170061 1.092281 48 H 5.799959 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211956 5.754117 10.337648 6.778673 27 C 4.872100 7.234410 6.583381 10.630254 7.426640 28 C 6.122746 8.518881 7.933442 11.979822 8.807807 29 C 6.565250 8.951557 8.558271 12.997380 9.579112 30 C 5.852582 8.154452 7.944979 12.768296 9.093751 31 C 4.508962 6.789746 6.584482 11.503691 7.752556 32 H 7.061933 8.516999 7.751076 10.185459 8.072753 33 H 5.515810 7.240218 7.079788 11.542849 8.082535 34 H 2.491920 4.253091 3.245573 7.158129 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601837 2.938117 37 H 4.833421 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178457 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629355 10.017660 9.636413 14.026529 10.653504 43 H 6.493648 8.696811 8.632099 13.639710 9.852285 44 H 3.085705 4.702747 4.656267 9.625810 5.809333 45 H 2.637756 3.936116 3.486971 7.938653 4.365460 46 H 2.766986 4.826326 4.181336 8.537338 5.060630 47 H 2.708765 4.544414 4.408678 9.406181 5.572383 48 H 3.437421 5.731247 5.398540 10.210165 6.506897 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724439 27 C 8.782015 9.704686 9.461762 8.220612 7.116985 28 C 10.163064 11.090745 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427118 30 C 10.339114 11.458734 11.488429 10.386132 9.141880 31 C 8.975972 10.114885 10.198922 9.144987 7.872254 32 H 9.053445 9.629309 9.314337 8.361079 7.699354 33 H 9.091662 10.148107 10.313983 9.439606 8.297574 34 H 5.215730 6.099660 5.915437 4.758485 3.565489 35 H 6.809500 8.078183 8.404428 7.536302 6.159234 36 H 2.898405 4.226885 5.275140 5.302638 4.311403 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370151 9.180082 8.803833 7.506900 6.502192 42 H 11.972694 12.989644 12.834082 11.616249 10.474424 43 H 11.046459 12.216910 12.332399 11.280335 10.005753 44 H 6.799302 7.974209 8.296345 7.510651 6.251646 45 H 5.389515 6.443344 6.650223 5.852997 4.671566 46 H 6.403722 7.387316 7.278048 6.132514 4.910836 47 H 6.747080 7.898794 8.071276 7.124261 5.824655 48 H 7.806995 8.905292 8.910972 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128263 5.026584 5.588437 6.201348 6.276333 33 H 3.343521 4.180264 4.582366 4.319502 3.499406 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729709 3.991277 4.939998 5.002707 4.066434 36 H 7.256268 8.304993 9.582297 9.978374 9.131668 37 H 8.384835 9.229300 10.591900 11.206380 10.530415 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165599 8.256184 9.561242 10.672350 10.610098 40 H 5.882661 6.156905 7.513082 8.506368 8.316610 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884760 4.166903 5.139757 5.204261 4.243263 45 H 3.452381 4.429400 5.663512 6.124896 5.460410 46 H 3.367297 3.678297 4.788379 5.529359 5.330212 47 H 4.012335 4.694844 5.621113 5.981809 5.465591 48 H 2.673333 3.130680 3.898241 4.278013 3.953339 31 32 33 34 35 31 C 0.000000 32 H 5.765051 0.000000 33 H 2.923752 4.161780 0.000000 34 H 4.428956 5.334715 5.232352 0.000000 35 H 2.809101 7.021323 4.432164 3.504574 0.000000 36 H 7.770863 9.369066 8.079015 5.293838 5.189718 37 H 9.150063 9.530342 9.187117 5.767123 6.830593 38 H 11.056212 10.482827 10.976201 7.137427 8.952041 39 H 9.440852 8.336192 9.793519 5.012670 8.070628 40 H 7.102157 7.108041 7.730259 2.716205 5.607877 41 H 3.368908 4.894410 4.872206 3.168252 4.475986 42 H 3.388129 6.874922 5.084857 6.928549 6.007208 43 H 2.136695 6.994552 3.768605 6.552640 4.549412 44 H 2.963527 5.171017 2.558612 3.554018 2.463537 45 H 4.145790 4.704933 3.727206 2.415844 3.244872 46 H 4.338618 7.416756 6.383734 2.593177 3.061133 47 H 4.487508 8.574185 6.704175 3.870354 2.512361 48 H 3.169661 7.585851 5.750048 3.685231 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237820 7.437202 5.490286 42 H 11.039699 12.288914 13.997009 11.662165 9.535603 43 H 9.619775 11.152339 13.138350 11.558963 9.227513 44 H 5.561294 6.821792 8.794873 8.040371 5.806804 45 H 4.831761 5.590715 7.306864 6.367428 4.283749 46 H 5.850440 6.833829 8.405830 6.368468 4.053218 47 H 5.452662 6.920066 8.816277 7.554333 5.194631 48 H 6.739179 8.085938 9.891293 8.070149 5.696590 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629433 6.213113 4.703873 0.000000 45 H 4.471331 7.182259 6.132864 1.771421 0.000000 46 H 3.473680 6.490516 6.182868 4.678261 4.364259 47 H 4.832817 6.898153 6.074273 4.791012 4.919629 48 H 3.438899 5.178075 4.689226 4.427454 4.788095 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418591 0.0696895 0.0645944 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 3124.7386682931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000019 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 2675. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 2 cycles NFock= 2 Conv=0.95D-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 0.000000626 0.000000225 0.000001746 2 9 -0.000001179 0.000000504 0.000001454 3 9 -0.000002990 0.000000308 -0.000001024 4 8 -0.000000560 0.000000012 -0.000000514 5 7 -0.000000052 -0.000000125 -0.000000142 6 7 0.000000249 -0.000000183 -0.000000833 7 7 -0.000000145 -0.000000155 -0.000000533 8 7 0.000000434 0.000000013 0.000000348 9 7 0.000003037 -0.000000877 -0.000002309 10 6 -0.000000100 -0.000000100 -0.000001229 11 6 -0.000000204 0.000000073 -0.000000066 12 6 0.000000094 0.000000025 0.000000391 13 6 -0.000000615 0.000000099 0.000000221 14 6 -0.000000566 0.000000257 0.000000897 15 6 -0.000001230 0.000000335 0.000000731 16 6 0.000000190 0.000000128 0.000000933 17 6 0.000001370 0.000000006 0.000001277 18 6 0.000001150 -0.000000093 0.000000481 19 6 0.000003421 -0.000001197 -0.000001158 20 6 0.000001558 -0.000000266 -0.000000054 21 6 0.000002273 -0.000000326 -0.000000022 22 6 0.000002387 -0.000000420 -0.000000332 23 6 0.000002167 -0.000000492 -0.000001344 24 6 0.000001754 -0.000000487 -0.000001699 25 6 0.000001146 -0.000000292 -0.000000828 26 6 -0.000001361 0.000000211 0.000000222 27 6 -0.000001790 0.000000240 -0.000000457 28 6 -0.000002498 0.000000364 -0.000000495 29 6 -0.000002678 0.000000462 0.000000196 30 6 -0.000002189 0.000000539 0.000000698 31 6 -0.000001543 0.000000404 0.000000702 32 1 0.000000039 -0.000000361 -0.000001696 33 1 -0.000000495 0.000000188 0.000000515 34 1 -0.000000151 -0.000000055 -0.000000430 35 1 -0.000000675 0.000000386 0.000001390 36 1 0.000001821 -0.000000014 0.000001549 37 1 0.000002583 -0.000000317 0.000000658 38 1 0.000003311 -0.000000644 -0.000000240 39 1 0.000001511 -0.000000651 -0.000001864 40 1 0.000000715 -0.000000311 -0.000000874 41 1 -0.000001689 0.000000108 -0.000000904 42 1 -0.000003228 0.000000561 0.000000136 43 1 -0.000002357 0.000000635 0.000001261 44 1 0.000000109 0.000000226 0.000000864 45 1 0.000000529 -0.000000083 0.000000215 46 1 -0.000001189 0.000000250 0.000000218 47 1 -0.000001214 0.000000438 0.000001199 48 1 -0.000001779 0.000000451 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000062 Search for a local minimum. Step number 115 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 17 15 19 20 21 22 23 24 25 26 27 28 29 30 115 DE= -3.68D-11 DEPred=-2.10D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 -1 Eigenvalues --- 0.00163 0.00261 0.00320 0.00373 0.00620 Eigenvalues --- 0.00838 0.00965 0.01145 0.01287 0.01654 Eigenvalues --- 0.01696 0.01823 0.01951 0.02046 0.02050 Eigenvalues --- 0.02096 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02202 0.02210 0.02215 0.02231 Eigenvalues --- 0.02238 0.02245 0.02248 0.02260 0.02409 Eigenvalues --- 0.02437 0.02614 0.03497 0.04384 0.04693 Eigenvalues --- 0.04977 0.05240 0.05375 0.05469 0.05615 Eigenvalues --- 0.05631 0.05937 0.06408 0.06945 0.07049 Eigenvalues --- 0.07577 0.07971 0.08554 0.09750 0.12608 Eigenvalues --- 0.14900 0.15675 0.15898 0.15925 0.15975 Eigenvalues --- 0.15992 0.15999 0.16002 0.16009 0.16016 Eigenvalues --- 0.16024 0.16105 0.16166 0.16508 0.16931 Eigenvalues --- 0.19315 0.19772 0.20133 0.21777 0.22068 Eigenvalues --- 0.22523 0.22908 0.23360 0.23786 0.23906 Eigenvalues --- 0.24192 0.24612 0.24877 0.24990 0.25055 Eigenvalues --- 0.25071 0.25383 0.25826 0.25919 0.28374 Eigenvalues --- 0.29469 0.29925 0.30983 0.31660 0.32299 Eigenvalues --- 0.33293 0.33727 0.34450 0.34542 0.34553 Eigenvalues --- 0.34610 0.34788 0.35001 0.35244 0.35399 Eigenvalues --- 0.35439 0.35473 0.35492 0.35533 0.35707 Eigenvalues --- 0.35945 0.36114 0.36222 0.36888 0.38649 Eigenvalues --- 0.40466 0.41517 0.41916 0.42375 0.43056 Eigenvalues --- 0.43721 0.44673 0.45292 0.45683 0.46044 Eigenvalues --- 0.46353 0.46676 0.47065 0.47187 0.47763 Eigenvalues --- 0.48005 0.48825 0.49728 0.51545 0.52394 Eigenvalues --- 0.52953 0.53973 0.55360 0.55461 0.60345 Eigenvalues --- 0.63475 0.68803 1.22616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.48815335D-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= 1.62757783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96463 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34643 -0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80027 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76185 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66266 -0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47383 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22393 -0.00000 0.00000 -0.00002 -0.00002 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00001 -0.00001 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00001 -0.00001 -0.82821 D33 -2.95485 -0.00000 0.00000 -0.00002 -0.00002 -2.95487 D34 -0.84281 -0.00000 0.00000 -0.00002 -0.00002 -0.84283 D35 1.27621 -0.00000 0.00000 -0.00001 -0.00001 1.27620 D36 -0.87418 -0.00000 0.00000 -0.00001 -0.00001 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00001 -0.00001 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99411 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10028 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09136 0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00007 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 -1.85404 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00001 0.00001 1.28247 D67 0.22772 0.00000 0.00000 0.00001 0.00001 0.22773 D68 -2.91896 0.00000 0.00000 0.00001 0.00001 -2.91896 D69 -0.00844 -0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00001 -0.00001 3.00583 D74 -0.13606 -0.00000 0.00000 -0.00001 -0.00001 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00001 -0.00001 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00001 -0.00001 2.99732 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.724543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889989 8.119646 6.736499 2 9 0 -1.797680 10.945874 2.997541 3 9 0 2.390511 9.338959 -0.058561 4 8 0 1.183784 8.321251 4.467298 5 7 0 1.089594 11.288344 4.951496 6 7 0 2.380303 11.056152 5.306943 7 7 0 2.207954 12.979238 4.100051 8 7 0 -0.464177 7.306558 6.529532 9 7 0 3.547514 3.961806 12.095193 10 6 0 2.998408 12.101589 4.772874 11 6 0 1.013082 12.426439 4.230392 12 6 0 0.044735 10.325494 5.218949 13 6 0 0.056096 9.132836 4.226554 14 6 0 -1.258610 8.306155 4.409905 15 6 0 -1.273475 7.082553 3.494814 16 6 0 -1.413325 7.884817 5.841463 17 6 0 -2.156260 7.391110 8.101587 18 6 0 -0.861794 7.022198 7.818942 19 6 0 2.795912 4.484102 11.367614 20 6 0 0.073527 6.373562 8.739148 21 6 0 -0.236117 6.214709 10.099586 22 6 0 0.649547 5.596024 10.963729 23 6 0 1.879984 5.119891 10.482090 24 6 0 2.202349 5.275844 9.125380 25 6 0 1.306844 5.895409 8.269759 26 6 0 0.171274 9.633479 2.796607 27 6 0 1.243888 9.246869 1.991606 28 6 0 1.344325 9.730053 0.695735 29 6 0 0.411941 10.598506 0.148763 30 6 0 -0.658592 10.996627 0.942508 31 6 0 -0.756396 10.512123 2.236403 32 1 0 4.065642 12.236312 4.884306 33 1 0 0.076032 12.806612 3.845953 34 1 0 1.023087 7.875891 5.318509 35 1 0 -2.099675 8.957345 4.151950 36 1 0 -2.712870 7.262600 9.018675 37 1 0 -1.176800 6.588297 10.491736 38 1 0 0.400921 5.480830 12.013240 39 1 0 3.152187 4.908330 8.751784 40 1 0 1.554222 6.010524 7.220107 41 1 0 1.994661 8.573245 2.384645 42 1 0 0.525784 10.954943 -0.868326 43 1 0 -1.413910 11.680523 0.572677 44 1 0 -0.909042 10.855430 5.176008 45 1 0 0.183108 9.947467 6.234661 46 1 0 -0.412213 6.443209 3.702361 47 1 0 -2.183662 6.497909 3.645907 48 1 0 -1.231986 7.385326 2.445364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812537 0.000000 3 F 8.691562 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391101 3.503082 5.531108 3.007817 0.000000 6 N 6.200216 4.775044 5.633603 3.101023 1.358744 7 N 7.520340 4.625495 5.529829 4.783371 2.198820 8 N 2.566809 5.243835 7.462095 2.828106 4.556207 9 N 9.351186 12.653679 13.340396 9.098174 10.523875 10 C 7.374613 5.243085 5.598609 4.204425 2.082509 11 C 6.329534 3.407694 5.461223 4.115560 1.349483 12 C 3.972572 2.951952 5.859013 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041954 5.860884 2.443114 3.834167 15 C 3.767917 3.930307 5.580559 2.918599 5.039315 16 C 1.742633 4.195913 7.168959 2.970484 4.317480 17 C 1.712480 6.230265 9.542287 5.022858 5.970517 18 C 2.547479 6.286256 8.831756 4.135873 5.498196 19 C 8.184979 11.528821 12.421411 8.058351 9.506619 20 C 3.980181 7.574529 9.568787 4.824403 6.287589 21 C 4.688515 8.675335 10.947514 6.178697 7.348612 22 C 6.063535 9.903027 11.769935 7.065117 8.291145 23 C 6.766138 10.172795 11.365144 6.849170 8.322379 24 C 6.302846 9.257423 10.044355 5.657712 7.403356 25 C 4.991145 7.933571 9.077075 4.512046 6.335757 26 C 5.213998 2.374770 3.628187 2.353365 2.868003 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029291 4.539236 29 C 7.774686 3.621964 2.354609 4.942811 4.899116 30 C 6.842988 2.350162 3.612067 4.793342 4.383291 31 C 5.525127 1.360788 4.067702 3.679825 3.373712 32 H 8.292067 6.293144 5.969309 4.879212 3.124103 33 H 6.254614 2.773616 5.711975 4.661722 2.134168 34 H 4.169206 4.771626 5.737883 0.974027 3.432777 35 H 2.829528 2.319075 6.167317 3.359339 4.030418 36 H 2.444223 7.117452 10.618473 6.084380 6.870756 37 H 4.402483 8.691198 11.471731 6.698457 7.610600 38 H 6.755549 10.769558 12.828562 8.100747 9.168954 39 H 7.133149 9.698682 9.891046 5.820606 7.707208 40 H 4.943004 7.309103 8.047165 3.613120 5.763493 41 H 6.557758 4.515181 2.590805 2.249104 3.844429 42 H 8.805667 4.510377 2.596984 5.986500 5.856566 43 H 7.269894 2.562607 4.511652 5.762013 5.059189 44 H 3.720726 2.354480 6.370827 3.362180 2.057271 45 H 3.610637 3.924192 6.696831 2.601827 2.065474 46 H 4.260963 4.763431 5.512274 2.580576 5.224088 47 H 3.560995 4.511513 6.535878 3.916497 5.947019 48 H 4.658544 3.647247 4.817552 3.286353 5.186905 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862638 6.724728 0.000000 9 N 9.887996 12.125626 7.632668 0.000000 10 C 1.326734 1.359329 6.169900 10.962388 0.000000 11 C 2.214935 1.322987 5.803578 11.829135 2.083586 12 C 2.448771 3.601917 3.330254 10.002436 3.475296 13 C 3.204422 4.409229 2.984909 10.042163 4.215348 14 C 4.648532 5.826730 2.474497 10.051659 5.714829 15 C 5.694154 6.874413 3.148754 10.341544 6.713653 16 C 4.973397 6.488397 1.307174 8.894329 6.195678 17 C 6.467067 8.141610 2.311201 7.761575 7.735602 18 C 5.752748 7.664191 1.378963 6.862530 7.069646 19 C 8.949654 11.195110 6.480855 1.169218 10.077584 20 C 6.247231 8.349368 2.458050 5.398907 7.556226 21 C 7.297578 9.366256 3.740245 4.834655 8.572710 22 C 8.050325 10.200517 4.881435 3.514128 9.282575 23 C 7.891239 10.129527 5.089138 2.593052 9.087911 24 C 6.929941 9.197621 4.239409 3.515104 8.134421 25 C 6.046805 8.269165 2.855915 4.836669 7.321630 26 C 3.633950 4.128091 4.444444 11.403095 4.241448 27 C 3.944160 4.393807 5.222554 11.632758 4.354677 28 C 4.908668 4.784603 6.570935 12.964349 4.998323 29 C 5.539919 4.950376 7.233167 14.021227 5.507401 30 C 5.318526 4.702968 6.698450 13.840608 5.409833 31 C 4.423015 4.283365 5.365817 12.594683 4.801941 32 H 2.100421 2.148953 6.894093 10.987848 1.081461 33 H 3.241646 2.153940 6.143616 12.582994 3.145874 34 H 3.457778 5.378912 2.000668 8.222910 4.696396 35 H 5.080275 5.893554 3.324582 10.951770 6.021815 36 H 7.355841 9.004850 3.354755 7.717034 8.605890 37 H 7.713416 9.651648 4.089351 5.638144 8.974081 38 H 8.942963 11.050342 5.844034 3.495025 10.149103 39 H 7.089320 9.363213 4.875243 3.497224 8.221822 40 H 5.459026 7.663229 2.496104 5.651277 6.721286 41 H 3.854007 4.732957 4.983018 10.861467 4.377254 42 H 6.448521 5.622476 8.307769 15.036211 6.265126 43 H 6.099111 5.219858 7.451019 14.729654 6.106348 44 H 3.298063 3.922232 3.824189 10.735831 4.121115 45 H 2.630116 4.224713 2.735018 9.027359 3.834446 46 H 5.626017 7.052879 2.956512 9.606063 6.692951 47 H 6.660810 7.842204 3.453379 10.519916 7.715253 48 H 5.891708 6.772225 4.156460 11.299704 6.749568 11 12 13 14 15 11 C 0.000000 12 C 2.515733 0.000000 13 C 3.429819 1.551583 0.000000 14 C 4.708455 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395306 2.910389 2.514891 1.500274 2.483938 17 C 7.098268 4.665253 4.789990 3.907889 4.700731 18 C 6.752678 4.300409 4.266446 3.664361 4.344100 19 C 10.825854 8.916104 8.950534 8.913863 9.235413 20 C 7.605850 5.292484 5.289367 4.924616 5.460780 21 C 8.636753 6.387334 6.564553 6.147528 6.741830 22 C 9.598153 7.465666 7.632217 7.344281 7.854455 23 C 9.655096 7.626735 7.652583 7.541517 7.913178 24 C 8.746786 6.739025 6.594034 6.587619 6.859215 25 C 7.684863 5.525035 5.328490 5.224148 5.555849 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895522 3.607928 2.533545 3.604943 3.644313 28 C 4.458028 4.743727 3.805638 4.753715 4.658001 29 C 4.512472 5.090792 4.347780 5.118881 5.137957 30 C 3.955887 4.385549 3.843105 4.429617 4.712995 31 C 3.282020 3.093901 2.554071 3.137296 3.689569 32 H 3.127599 4.464405 5.112794 6.634671 7.549708 33 H 1.081845 2.835850 3.693492 4.727941 5.891461 34 H 4.678844 2.639628 1.925447 2.493356 3.038000 35 H 4.661547 2.758407 2.164188 1.094523 2.151575 36 H 7.967158 5.605677 5.842035 4.944152 5.711156 37 H 8.836510 6.577314 6.873661 6.320316 7.015023 38 H 10.449351 8.352247 8.607470 8.279324 8.827950 39 H 9.029990 7.175155 6.921701 7.060613 7.207598 40 H 7.098956 4.990205 4.577616 4.591206 4.798221 41 H 4.383763 3.860812 2.731997 3.841456 3.759701 42 H 5.329136 6.138610 5.431251 6.169268 6.104893 43 H 4.452590 5.054858 4.690676 5.112221 5.449764 44 H 2.656467 1.091955 2.190955 2.684757 4.146544 45 H 3.294124 1.092576 2.170771 2.846434 4.223283 46 H 6.173274 4.192967 2.779961 2.165080 1.092524 47 H 6.760788 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238794 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734396 6.606182 5.693314 0.000000 20 C 3.590431 2.532555 1.463671 4.229690 0.000000 21 C 4.722996 3.010460 2.498969 3.714310 1.404245 22 C 5.977593 4.391667 3.769324 2.450792 2.425927 23 C 6.326620 5.207350 4.269482 1.423835 2.805856 24 C 5.537504 4.951764 3.761051 2.450875 2.426117 25 C 4.153755 3.776042 2.485132 3.715618 1.403577 26 C 3.852262 6.211959 5.754117 10.337648 6.778673 27 C 4.872101 7.234412 6.583381 10.630252 7.426639 28 C 6.122748 8.518884 7.933442 11.979820 8.807806 29 C 6.565252 8.951561 8.558272 12.997379 9.579112 30 C 5.852584 8.154457 7.944981 12.768297 9.093752 31 C 4.508963 6.789751 6.584484 11.503693 7.752558 32 H 7.061922 8.516979 7.751045 10.185394 8.072709 33 H 5.515823 7.240249 7.079802 11.542846 8.082543 34 H 2.491919 4.253090 3.245571 7.158129 3.854793 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833419 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673849 3.409577 40 H 3.770937 4.055946 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332193 9.902365 6.993502 42 H 7.629357 10.017664 9.636414 14.026528 10.653504 43 H 6.493650 8.696817 8.632102 13.639712 9.852286 44 H 3.085721 4.702773 4.656286 9.625824 5.809350 45 H 2.637749 3.936116 3.486970 7.938659 4.365462 46 H 2.766987 4.826324 4.181338 8.537346 5.060634 47 H 2.708764 4.544408 4.408677 9.406186 5.572384 48 H 3.437421 5.731245 5.398541 10.210171 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413052 1.404512 0.000000 24 C 2.788667 2.427599 1.403177 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075176 7.947806 6.724439 27 C 8.782013 9.704684 9.461760 8.220609 7.116984 28 C 10.163062 11.090743 10.831125 9.572622 8.489507 29 C 10.892957 11.918253 11.787621 10.588481 9.427117 30 C 10.339115 11.458734 11.488430 10.386132 9.141880 31 C 8.975973 10.114886 10.198923 9.144987 7.872255 32 H 9.053396 9.629253 9.314276 8.361022 7.699306 33 H 9.091674 10.148114 10.313983 9.439600 8.297571 34 H 5.215728 6.099658 5.915436 4.758484 3.565488 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158060 1.084820 2.147549 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370148 9.180079 8.803830 7.506896 6.502189 42 H 11.972694 12.989643 12.834081 11.616247 10.474423 43 H 11.046461 12.216912 12.332400 11.280335 10.005754 44 H 6.799319 7.974225 8.296360 7.510664 6.251660 45 H 5.389515 6.443345 6.650228 5.853003 4.671571 46 H 6.403726 7.387321 7.278054 6.132521 4.910842 47 H 6.747081 7.898796 8.071279 7.124265 5.824658 48 H 7.806997 8.905296 8.910977 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128288 5.026607 5.588473 6.201396 6.276383 33 H 3.343497 4.180223 4.582320 4.319465 3.499388 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991281 4.940003 5.002712 4.066437 36 H 7.256272 8.304996 9.582300 9.978378 9.131675 37 H 8.384834 9.229298 10.591899 11.206380 10.530416 38 H 10.111556 10.739032 12.125668 12.921166 12.414012 39 H 8.165599 8.256182 9.561239 10.672348 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148639 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884752 4.166892 5.139745 5.204248 4.243252 45 H 3.452382 4.429403 5.663514 6.124897 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330206 47 H 4.012335 4.694847 5.621117 5.981811 5.465589 48 H 2.673332 3.130686 3.898246 4.278013 3.953334 31 32 33 34 35 31 C 0.000000 32 H 5.765091 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334693 5.232336 0.000000 35 H 2.809102 7.021332 4.432177 3.504574 0.000000 36 H 7.770869 9.369047 8.079053 5.293838 5.189718 37 H 9.150064 9.530296 9.187135 5.767120 6.830591 38 H 11.056213 10.482768 10.976211 7.137425 8.952040 39 H 9.440853 8.336133 9.793507 5.012671 8.070629 40 H 7.102158 7.107998 7.730250 2.716206 5.607879 41 H 3.368908 4.894418 4.872161 3.168251 4.475990 42 H 3.388129 6.874975 5.084819 6.928549 6.007213 43 H 2.136695 6.994608 3.768599 6.552640 4.549414 44 H 2.963518 5.171016 2.558618 3.554023 2.463540 45 H 4.145790 4.704928 3.727211 2.415849 3.244861 46 H 4.338612 7.416753 6.383721 2.593183 3.061133 47 H 4.487505 8.574188 6.704175 3.870357 2.512361 48 H 3.169655 7.585867 5.750035 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305151 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928779 10.237816 7.437199 5.490284 42 H 11.039704 12.288913 13.997009 11.662162 9.535602 43 H 9.619783 11.152341 13.138352 11.558963 9.227514 44 H 5.561323 6.821809 8.794889 8.040383 5.806817 45 H 4.831763 5.590711 7.306864 6.367436 4.283757 46 H 5.850437 6.833831 8.405836 6.368475 4.053223 47 H 5.452655 6.920066 8.816279 7.554338 5.194634 48 H 6.739175 8.085938 9.891296 8.070155 5.696595 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629424 6.213099 4.703863 0.000000 45 H 4.471334 7.182260 6.132863 1.771421 0.000000 46 H 3.473683 6.490513 6.182861 4.678265 4.364260 47 H 4.832823 6.898155 6.074270 4.791018 4.919623 48 H 3.438908 5.178075 4.689219 4.427452 4.788092 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418586 0.0696896 0.0645943 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 3124.7383085997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000010 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3428 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1498. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 0.000000232 0.000001730 2 9 -0.000000978 0.000000430 0.000001335 3 9 -0.000002918 0.000000285 -0.000001075 4 8 -0.000000539 0.000000028 -0.000000501 5 7 0.000000217 0.000000095 -0.000000298 6 7 0.000000198 -0.000000213 -0.000000719 7 7 -0.000000645 0.000000049 -0.000000689 8 7 0.000000521 -0.000000061 0.000000373 9 7 0.000003258 -0.000001060 -0.000002106 10 6 0.000000071 -0.000000460 -0.000001108 11 6 -0.000000321 0.000000116 -0.000000015 12 6 -0.000000036 0.000000101 0.000000264 13 6 -0.000000599 0.000000114 0.000000204 14 6 -0.000000644 0.000000271 0.000000830 15 6 -0.000001240 0.000000353 0.000000741 16 6 0.000000008 0.000000192 0.000000817 17 6 0.000001340 0.000000019 0.000001235 18 6 0.000001122 -0.000000111 0.000000600 19 6 0.000002399 -0.000000437 -0.000002114 20 6 0.000001605 -0.000000288 -0.000000040 21 6 0.000002359 -0.000000397 0.000000119 22 6 0.000002930 -0.000000632 -0.000000486 23 6 0.000002518 -0.000000727 -0.000001118 24 6 0.000001630 -0.000000584 -0.000001088 25 6 0.000001321 -0.000000403 -0.000000686 26 6 -0.000001422 0.000000351 0.000000134 27 6 -0.000001858 0.000000234 -0.000000395 28 6 -0.000002422 0.000000273 -0.000000402 29 6 -0.000002754 0.000000525 0.000000112 30 6 -0.000002268 0.000000517 0.000000857 31 6 -0.000001585 0.000000404 0.000000884 32 1 0.000000145 -0.000000327 -0.000001723 33 1 -0.000000323 0.000000090 0.000000588 34 1 -0.000000144 -0.000000063 -0.000000428 35 1 -0.000000661 0.000000365 0.000001381 36 1 0.000001822 -0.000000005 0.000001554 37 1 0.000002555 -0.000000311 0.000000653 38 1 0.000003276 -0.000000605 -0.000000374 39 1 0.000001362 -0.000000571 -0.000001876 40 1 0.000000704 -0.000000289 -0.000000919 41 1 -0.000001684 0.000000113 -0.000000922 42 1 -0.000003213 0.000000573 0.000000092 43 1 -0.000002349 0.000000636 0.000001250 44 1 0.000000114 0.000000116 0.000000928 45 1 0.000000594 -0.000000051 0.000000218 46 1 -0.000001179 0.000000235 0.000000217 47 1 -0.000001204 0.000000434 0.000001194 48 1 -0.000001778 0.000000446 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000062 Search for a local minimum. Step number 116 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 15 19 20 21 22 23 24 25 26 27 28 29 30 116 DE= 2.77D-11 DEPred=-5.72D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00173 0.00248 0.00322 0.00371 0.00634 Eigenvalues --- 0.00838 0.00953 0.01141 0.01287 0.01655 Eigenvalues --- 0.01696 0.01823 0.01951 0.02046 0.02049 Eigenvalues --- 0.02097 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02201 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02410 Eigenvalues --- 0.02444 0.02623 0.03491 0.04412 0.04698 Eigenvalues --- 0.04979 0.05242 0.05353 0.05474 0.05616 Eigenvalues --- 0.05631 0.05938 0.06470 0.06943 0.07061 Eigenvalues --- 0.07611 0.07971 0.08592 0.09756 0.12610 Eigenvalues --- 0.14935 0.15679 0.15897 0.15925 0.15976 Eigenvalues --- 0.15992 0.15998 0.16002 0.16008 0.16016 Eigenvalues --- 0.16024 0.16106 0.16160 0.16503 0.16925 Eigenvalues --- 0.19283 0.19861 0.20139 0.21851 0.22081 Eigenvalues --- 0.22531 0.22912 0.23365 0.23800 0.23948 Eigenvalues --- 0.24209 0.24619 0.24878 0.24990 0.25055 Eigenvalues --- 0.25074 0.25381 0.25843 0.25919 0.28384 Eigenvalues --- 0.29461 0.29923 0.30989 0.31687 0.32280 Eigenvalues --- 0.33269 0.33724 0.34449 0.34540 0.34557 Eigenvalues --- 0.34611 0.34790 0.34995 0.35243 0.35399 Eigenvalues --- 0.35436 0.35471 0.35492 0.35533 0.35696 Eigenvalues --- 0.35946 0.36120 0.36235 0.36896 0.38670 Eigenvalues --- 0.40513 0.41516 0.41891 0.42371 0.43065 Eigenvalues --- 0.43765 0.44687 0.45310 0.45735 0.45945 Eigenvalues --- 0.46362 0.46682 0.47063 0.47189 0.47731 Eigenvalues --- 0.48000 0.48824 0.49759 0.51549 0.52395 Eigenvalues --- 0.52884 0.53909 0.55334 0.55407 0.60223 Eigenvalues --- 0.63514 0.68885 1.22578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.75105327D-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= 1.72896069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001282 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90468 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01265 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76184 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51225 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00001 0.00001 1.22392 D31 -2.94724 0.00000 0.00000 0.00001 0.00001 -2.94722 D32 -0.82821 0.00000 0.00000 0.00001 0.00001 -0.82820 D33 -2.95487 0.00000 0.00000 0.00001 0.00001 -2.95485 D34 -0.84283 0.00000 0.00000 0.00001 0.00001 -0.84282 D35 1.27620 0.00000 0.00000 0.00001 0.00001 1.27621 D36 -0.87420 0.00000 0.00000 0.00001 0.00001 -0.87419 D37 1.23784 0.00000 0.00000 0.00001 0.00001 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00007 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00001 -0.00001 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00001 -0.00001 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00001 -0.00001 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99732 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.178878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889983 8.119655 6.736501 2 9 0 -1.797669 10.945879 2.997549 3 9 0 2.390510 9.338953 -0.058563 4 8 0 1.183790 8.321248 4.467299 5 7 0 1.089592 11.288349 4.951492 6 7 0 2.380307 11.056163 5.306917 7 7 0 2.207927 12.979256 4.100040 8 7 0 -0.464176 7.306555 6.529533 9 7 0 3.547502 3.961791 12.095196 10 6 0 2.998397 12.101606 4.772843 11 6 0 1.013061 12.426448 4.230397 12 6 0 0.044742 10.325491 5.218953 13 6 0 0.056102 9.132834 4.226556 14 6 0 -1.258604 8.306153 4.409906 15 6 0 -1.273469 7.082552 3.494816 16 6 0 -1.413321 7.884818 5.841464 17 6 0 -2.156256 7.391118 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795903 4.484091 11.367617 20 6 0 0.073525 6.373560 8.739150 21 6 0 -0.236119 6.214709 10.099588 22 6 0 0.649542 5.596021 10.963731 23 6 0 1.879977 5.119883 10.482093 24 6 0 2.202343 5.275834 9.125383 25 6 0 1.306841 5.895402 8.269762 26 6 0 0.171280 9.633478 2.796609 27 6 0 1.243891 9.246866 1.991606 28 6 0 1.344327 9.730049 0.695735 29 6 0 0.411944 10.598505 0.148766 30 6 0 -0.658586 10.996629 0.942513 31 6 0 -0.756388 10.512126 2.236408 32 1 0 4.065633 12.236336 4.884259 33 1 0 0.076002 12.806618 3.845976 34 1 0 1.023092 7.875887 5.318509 35 1 0 -2.099668 8.957344 4.151949 36 1 0 -2.712867 7.262612 9.018677 37 1 0 -1.176800 6.588300 10.491738 38 1 0 0.400916 5.480828 12.013243 39 1 0 3.152180 4.908315 8.751787 40 1 0 1.554220 6.010515 7.220109 41 1 0 1.994663 8.573239 2.384643 42 1 0 0.525786 10.954942 -0.868324 43 1 0 -1.413902 11.680529 0.572684 44 1 0 -0.909038 10.855421 5.176021 45 1 0 0.183126 9.947463 6.234663 46 1 0 -0.412208 6.443207 3.702365 47 1 0 -2.183656 6.497908 3.645907 48 1 0 -1.231977 7.385323 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691559 5.427972 0.000000 4 O 4.667498 4.235322 4.793259 0.000000 5 N 5.391094 3.503063 5.531111 3.007824 0.000000 6 N 6.200222 4.775021 5.633586 3.101027 1.358744 7 N 7.520328 4.625463 5.529840 4.783385 2.198820 8 N 2.566809 5.243834 7.462096 2.828109 4.556215 9 N 9.351186 12.653676 13.340403 9.098176 10.523891 10 C 7.374613 5.243055 5.598596 4.204434 2.082508 11 C 6.329516 3.407668 5.461243 4.115573 1.349483 12 C 3.972565 2.951948 5.859016 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041956 5.860881 2.443115 3.834166 15 C 3.767921 3.930313 5.580555 2.918598 5.039315 16 C 1.742633 4.195911 7.168958 2.970485 4.317482 17 C 1.712480 6.230260 9.542287 5.022859 5.970515 18 C 2.547479 6.286253 8.831758 4.135874 5.498202 19 C 8.184978 11.528818 12.421418 8.058353 9.506634 20 C 3.980181 7.574527 9.568790 4.824405 6.287599 21 C 4.688515 8.675331 10.947517 6.178699 7.348621 22 C 6.063535 9.903024 11.769940 7.065119 8.291156 23 C 6.766138 10.172793 11.365150 6.849172 8.322394 24 C 6.302846 9.257422 10.044362 5.657715 7.403373 25 C 4.991145 7.933570 9.077080 4.512049 6.335771 26 C 5.213994 2.374770 3.628187 2.353366 2.867998 27 C 6.393243 3.626246 2.350831 2.643755 3.598943 28 C 7.550735 4.080285 1.347747 4.029291 4.539235 29 C 7.774681 3.621964 2.354609 4.942811 4.899109 30 C 6.842982 2.350162 3.612067 4.793342 4.383279 31 C 5.525122 1.360788 4.067702 3.679825 3.373699 32 H 8.292072 6.293112 5.969284 4.879220 3.124103 33 H 6.254584 2.773593 5.712012 4.661736 2.134167 34 H 4.169206 4.771624 5.737883 0.974027 3.432787 35 H 2.829528 2.319076 6.167313 3.359339 4.030414 36 H 2.444223 7.117446 10.618472 6.084380 6.870753 37 H 4.402483 8.691193 11.471733 6.698459 7.610606 38 H 6.755549 10.769554 12.828566 8.100749 9.168964 39 H 7.133149 9.698682 9.891055 5.820610 7.707227 40 H 4.943004 7.309103 8.047170 3.613124 5.763509 41 H 6.557757 4.515181 2.590805 2.249105 3.844436 42 H 8.805662 4.510377 2.596985 5.986501 5.856560 43 H 7.269888 2.562607 4.511652 5.762013 5.059174 44 H 3.720706 2.354482 6.370837 3.362179 2.057271 45 H 3.610640 3.924193 6.696829 2.601822 2.065474 46 H 4.260966 4.763436 5.512273 2.580576 5.224091 47 H 3.561001 4.511519 6.535873 3.916496 5.947018 48 H 4.658548 3.647255 4.817546 3.286351 5.186903 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862657 6.724738 0.000000 9 N 9.888033 12.125661 7.632667 0.000000 10 C 1.326734 1.359329 6.169918 10.962434 0.000000 11 C 2.214936 1.322987 5.803582 11.829154 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204419 4.409231 2.984910 10.042164 4.215345 14 C 4.648533 5.826727 2.474496 10.051658 5.714827 15 C 5.694153 6.874412 3.148752 10.341540 6.713651 16 C 4.973408 6.488397 1.307174 8.894328 6.195685 17 C 6.467082 8.141607 2.311201 7.761575 7.735612 18 C 5.752769 7.664199 1.378963 6.862529 7.069666 19 C 8.949689 11.195142 6.480854 1.169218 10.077628 20 C 6.247258 8.349385 2.458050 5.398906 7.556255 21 C 7.297606 9.366271 3.740245 4.834654 8.572740 22 C 8.050357 10.200538 4.881435 3.514127 9.282610 23 C 7.891273 10.129556 5.089138 2.593052 9.087951 24 C 6.929975 9.197653 4.239409 3.515103 8.134462 25 C 6.046837 8.269191 2.855915 4.836668 7.321665 26 C 3.633934 4.128086 4.444445 11.403097 4.241433 27 C 3.944145 4.393813 5.222555 11.632763 4.354666 28 C 4.908648 4.784605 6.570936 12.964354 4.998304 29 C 5.539894 4.950364 7.233167 14.021230 5.507372 30 C 5.318499 4.702944 6.698450 13.840609 5.409799 31 C 4.422992 4.283343 5.365817 12.594684 4.801913 32 H 2.100422 2.148954 6.894116 10.987910 1.081461 33 H 3.241646 2.153940 6.143612 12.583001 3.145874 34 H 3.457792 5.378929 2.000670 8.222912 4.696412 35 H 5.080273 5.893543 3.324582 10.951769 6.021808 36 H 7.355856 9.004844 3.354755 7.717033 8.605900 37 H 7.713442 9.651658 4.089351 5.638143 8.974106 38 H 8.942995 11.050361 5.844034 3.495024 10.149138 39 H 7.089354 9.363250 4.875243 3.497223 8.221866 40 H 5.459055 7.663257 2.496104 5.651276 6.721321 41 H 3.854000 4.732975 4.983020 10.861473 4.377255 42 H 6.448495 5.622463 8.307770 15.036215 6.265095 43 H 6.099083 5.219825 7.451018 14.729654 6.106311 44 H 3.298064 3.922229 3.824179 10.735822 4.121114 45 H 2.630121 4.224713 2.735022 9.027355 3.834450 46 H 5.626019 7.052885 2.956510 9.606058 6.692954 47 H 6.660810 7.842200 3.453377 10.519911 7.715251 48 H 5.891700 6.772221 4.156458 11.299700 6.749559 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429822 1.551583 0.000000 14 C 4.708452 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395301 2.910387 2.514891 1.500274 2.483938 17 C 7.098257 4.665247 4.789988 3.907889 4.700733 18 C 6.752678 4.300406 4.266446 3.664361 4.344100 19 C 10.825870 8.916104 8.950534 8.913862 9.235409 20 C 7.605856 5.292483 5.289367 4.924616 5.460779 21 C 8.636756 6.387332 6.564553 6.147528 6.741830 22 C 9.598160 7.465665 7.632218 7.344281 7.854454 23 C 9.655110 7.626735 7.652584 7.541517 7.913175 24 C 8.746803 6.739026 6.594036 6.587619 6.859212 25 C 7.684878 5.525036 5.328492 5.224148 5.555847 26 C 3.250389 2.522428 1.519427 2.531617 3.013639 27 C 3.895538 3.607930 2.533545 3.604941 3.644310 28 C 4.458042 4.743729 3.805638 4.753713 4.657998 29 C 4.512475 5.090793 4.347780 5.118879 5.137956 30 C 3.955878 4.385548 3.843104 4.429616 4.712996 31 C 3.282008 3.093900 2.554070 3.137296 3.689572 32 H 3.127599 4.464405 5.112791 6.634670 7.549705 33 H 1.081845 2.835848 3.693498 4.727935 5.891462 34 H 4.678857 2.639629 1.925447 2.493356 3.037998 35 H 4.661537 2.758409 2.164188 1.094523 2.151576 36 H 7.967143 5.605670 5.842033 4.944152 5.711159 37 H 8.836507 6.577311 6.873660 6.320316 7.015023 38 H 10.449356 8.352245 8.607470 8.279324 8.827949 39 H 9.030012 7.175157 6.921703 7.060613 7.207594 40 H 7.098974 4.990207 4.577619 4.591206 4.798218 41 H 4.383786 3.860815 2.731997 3.841454 3.759696 42 H 5.329139 6.138612 5.431250 6.169266 6.104893 43 H 4.452573 5.054857 4.690676 5.112220 5.449768 44 H 2.656463 1.091955 2.190955 2.684752 4.146541 45 H 3.294122 1.092576 2.170771 2.846440 4.223286 46 H 6.173280 4.192967 2.779962 2.165080 1.092524 47 H 6.760785 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211957 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630256 7.426641 28 C 6.122747 8.518882 7.933443 11.979825 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852582 8.154453 7.944979 12.768298 9.093751 31 C 4.508962 6.789747 6.584482 11.503693 7.752557 32 H 7.061932 8.516998 7.751072 10.185452 8.072747 33 H 5.515811 7.240225 7.079791 11.542850 8.082537 34 H 2.491921 4.253092 3.245573 7.158131 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163171 6.332195 9.902370 6.993505 42 H 7.629355 10.017661 9.636414 14.026531 10.653505 43 H 6.493648 8.696812 8.632099 13.639712 9.852285 44 H 3.085708 4.702754 4.656272 9.625814 5.809337 45 H 2.637755 3.936117 3.486972 7.938655 4.365461 46 H 2.766987 4.826325 4.181338 8.537341 5.060632 47 H 2.708765 4.544412 4.408678 9.406182 5.572383 48 H 3.437421 5.731247 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947808 6.724441 27 C 8.782015 9.704687 9.461763 8.220614 7.116988 28 C 10.163064 11.090746 10.831129 9.572627 8.489511 29 C 10.892958 11.918254 11.787624 10.588485 9.427121 30 C 10.339113 11.458734 11.488431 10.386134 9.141882 31 C 8.975972 10.114885 10.198923 9.144989 7.872256 32 H 9.053437 9.629301 9.314330 8.361075 7.699351 33 H 9.091664 10.148108 10.313985 9.439607 8.297575 34 H 5.215730 6.099661 5.915438 4.758487 3.565491 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397040 2.142403 1.084536 41 H 8.370151 9.180083 8.803835 7.506902 6.502194 42 H 11.972694 12.989645 12.834084 11.616251 10.474426 43 H 11.046459 12.216910 12.332400 11.280337 10.005755 44 H 6.799305 7.974212 8.296349 7.510656 6.251651 45 H 5.389515 6.443344 6.650225 5.853001 4.671570 46 H 6.403724 7.387319 7.278050 6.132517 4.910838 47 H 6.747081 7.898795 8.071277 7.124262 5.824655 48 H 7.806996 8.905294 8.910974 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393890 1.385090 32 H 5.128268 5.026589 5.588444 6.201357 6.276342 33 H 3.343511 4.180250 4.582351 4.319489 3.499396 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729709 3.991278 4.939999 5.002708 4.066434 36 H 7.256269 8.304994 9.582298 9.978375 9.131670 37 H 8.384834 9.229299 10.591900 11.206379 10.530414 38 H 10.111556 10.739034 12.125670 12.921167 12.414011 39 H 8.165603 8.256188 9.561246 10.672354 10.610102 40 H 5.882664 6.156908 7.513085 8.506371 8.316613 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884758 4.166900 5.139754 5.204257 4.243260 45 H 3.452382 4.429401 5.663512 6.124896 5.460410 46 H 3.367296 3.678296 4.788378 5.529358 5.330210 47 H 4.012335 4.694844 5.621113 5.981809 5.465590 48 H 2.673332 3.130681 3.898242 4.278012 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765059 0.000000 33 H 2.923744 4.161780 0.000000 34 H 4.428956 5.334711 5.232346 0.000000 35 H 2.809100 7.021325 4.432163 3.504575 0.000000 36 H 7.770864 9.369066 8.079024 5.293840 5.189718 37 H 9.150062 9.530332 9.187118 5.767122 6.830591 38 H 11.056211 10.482817 10.976202 7.137427 8.952040 39 H 9.440856 8.336189 9.793520 5.012673 8.070629 40 H 7.102161 7.108040 7.730260 2.716209 5.607879 41 H 3.368908 4.894412 4.872192 3.168252 4.475987 42 H 3.388129 6.874932 5.084844 6.928549 6.007208 43 H 2.136695 6.994562 3.768598 6.552640 4.549412 44 H 2.963525 5.171016 2.558612 3.554019 2.463538 45 H 4.145790 4.704933 3.727207 2.415845 3.244870 46 H 4.338616 7.416756 6.383727 2.593179 3.061133 47 H 4.487507 8.574186 6.704170 3.870356 2.512361 48 H 3.169659 7.585855 5.750040 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237820 7.437206 5.490289 42 H 11.039700 12.288912 13.997010 11.662168 9.535606 43 H 9.619776 11.152338 13.138350 11.558966 9.227516 44 H 5.561302 6.821793 8.794875 8.040377 5.806811 45 H 4.831763 5.590712 7.306863 6.367433 4.283756 46 H 5.850439 6.833831 8.405834 6.368471 4.053219 47 H 5.452659 6.920067 8.816278 7.554333 5.194630 48 H 6.739178 8.085938 9.891295 8.070152 5.696592 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629430 6.213109 4.703870 0.000000 45 H 4.471332 7.182259 6.132863 1.771421 0.000000 46 H 3.473680 6.490515 6.182866 4.678262 4.364260 47 H 4.832818 6.898153 6.074272 4.791014 4.919628 48 H 3.438901 5.178074 4.689224 4.427453 4.788094 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418591 0.0696895 0.0645943 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 3124.7385424742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000007 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2553 2502. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2372 1652. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 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 0.000000602 0.000000225 0.000001697 2 9 -0.000001174 0.000000447 0.000001404 3 9 -0.000002967 0.000000303 -0.000001044 4 8 -0.000000595 0.000000021 -0.000000483 5 7 -0.000000089 -0.000000103 -0.000000010 6 7 0.000000119 -0.000000200 -0.000001056 7 7 -0.000000133 -0.000000088 -0.000000635 8 7 0.000000335 0.000000018 0.000000318 9 7 0.000003169 -0.000000910 -0.000002180 10 6 0.000000004 -0.000000146 -0.000001050 11 6 -0.000000194 -0.000000033 -0.000000022 12 6 0.000000133 0.000000039 0.000000345 13 6 -0.000000642 0.000000165 0.000000199 14 6 -0.000000565 0.000000261 0.000000885 15 6 -0.000001233 0.000000365 0.000000769 16 6 0.000000305 0.000000088 0.000000982 17 6 0.000001334 0.000000009 0.000001317 18 6 0.000001221 -0.000000085 0.000000392 19 6 0.000002804 -0.000000890 -0.000001758 20 6 0.000001557 -0.000000274 -0.000000066 21 6 0.000002302 -0.000000379 0.000000118 22 6 0.000002737 -0.000000541 -0.000000473 23 6 0.000002441 -0.000000615 -0.000001111 24 6 0.000001654 -0.000000529 -0.000001301 25 6 0.000001263 -0.000000358 -0.000000810 26 6 -0.000001279 0.000000201 0.000000232 27 6 -0.000001820 0.000000213 -0.000000460 28 6 -0.000002530 0.000000359 -0.000000444 29 6 -0.000002663 0.000000460 0.000000146 30 6 -0.000002205 0.000000528 0.000000739 31 6 -0.000001558 0.000000446 0.000000764 32 1 0.000000057 -0.000000325 -0.000001700 33 1 -0.000000491 0.000000236 0.000000509 34 1 -0.000000144 -0.000000055 -0.000000465 35 1 -0.000000682 0.000000390 0.000001375 36 1 0.000001807 -0.000000001 0.000001583 37 1 0.000002548 -0.000000300 0.000000654 38 1 0.000003277 -0.000000609 -0.000000322 39 1 0.000001429 -0.000000598 -0.000001892 40 1 0.000000696 -0.000000285 -0.000000895 41 1 -0.000001688 0.000000111 -0.000000892 42 1 -0.000003226 0.000000566 0.000000136 43 1 -0.000002358 0.000000642 0.000001253 44 1 0.000000059 0.000000183 0.000000894 45 1 0.000000565 -0.000000063 0.000000202 46 1 -0.000001192 0.000000247 0.000000216 47 1 -0.000001215 0.000000427 0.000001196 48 1 -0.000001775 0.000000438 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 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 0.000000200 RMS 0.000000032 Search for a local minimum. Step number 117 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 15 19 20 21 22 23 24 25 26 27 28 29 30 117 DE= -1.14D-11 DEPred=-4.18D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 Eigenvalues --- 0.00168 0.00268 0.00321 0.00374 0.00626 Eigenvalues --- 0.00838 0.00951 0.01137 0.01288 0.01655 Eigenvalues --- 0.01695 0.01824 0.01952 0.02046 0.02050 Eigenvalues --- 0.02097 0.02121 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02201 0.02210 0.02215 0.02231 Eigenvalues --- 0.02238 0.02245 0.02249 0.02260 0.02410 Eigenvalues --- 0.02446 0.02620 0.03495 0.04427 0.04709 Eigenvalues --- 0.04982 0.05217 0.05314 0.05473 0.05614 Eigenvalues --- 0.05631 0.05939 0.06534 0.06929 0.07048 Eigenvalues --- 0.07601 0.07963 0.08594 0.09752 0.12613 Eigenvalues --- 0.14944 0.15676 0.15897 0.15928 0.15977 Eigenvalues --- 0.15993 0.15998 0.16002 0.16008 0.16015 Eigenvalues --- 0.16024 0.16106 0.16156 0.16502 0.16916 Eigenvalues --- 0.19274 0.19838 0.20156 0.21855 0.22079 Eigenvalues --- 0.22527 0.22909 0.23362 0.23813 0.23943 Eigenvalues --- 0.24196 0.24616 0.24879 0.24989 0.25056 Eigenvalues --- 0.25075 0.25375 0.25837 0.25928 0.28362 Eigenvalues --- 0.29464 0.29930 0.30982 0.31681 0.32276 Eigenvalues --- 0.33271 0.33719 0.34449 0.34538 0.34558 Eigenvalues --- 0.34610 0.34785 0.34986 0.35243 0.35399 Eigenvalues --- 0.35434 0.35471 0.35492 0.35532 0.35705 Eigenvalues --- 0.35945 0.36117 0.36232 0.36889 0.38671 Eigenvalues --- 0.40470 0.41515 0.41862 0.42366 0.43070 Eigenvalues --- 0.43729 0.44689 0.45313 0.45722 0.45979 Eigenvalues --- 0.46345 0.46682 0.47061 0.47189 0.47735 Eigenvalues --- 0.48002 0.48826 0.49774 0.51565 0.52350 Eigenvalues --- 0.52903 0.53826 0.55313 0.55405 0.60207 Eigenvalues --- 0.63457 0.68937 1.22567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.22632804D-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= 1.68463095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001252 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90468 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00001 -0.00001 -1.34645 D15 2.80026 -0.00000 0.00000 -0.00001 -0.00001 2.80025 D16 0.76184 -0.00000 0.00000 -0.00001 -0.00001 0.76183 D17 1.66265 0.00000 0.00000 -0.00001 -0.00001 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00001 -0.00001 -0.47385 D19 -2.51225 -0.00000 0.00000 -0.00001 -0.00001 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00001 -0.00001 1.22391 D31 -2.94722 -0.00000 0.00000 -0.00001 -0.00001 -2.94724 D32 -0.82820 -0.00000 0.00000 -0.00001 -0.00001 -0.82821 D33 -2.95485 -0.00000 0.00000 -0.00001 -0.00001 -2.95487 D34 -0.84282 -0.00000 0.00000 -0.00001 -0.00001 -0.84283 D35 1.27621 0.00000 0.00000 -0.00001 -0.00001 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00001 -0.00001 -0.87420 D37 1.23785 -0.00000 0.00000 -0.00001 -0.00001 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00001 -0.00001 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01310 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00007 D63 2.27985 0.00000 0.00000 0.00001 0.00001 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00001 0.00001 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.339475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889989 8.119647 6.736499 2 9 0 -1.797681 10.945873 2.997541 3 9 0 2.390511 9.338959 -0.058561 4 8 0 1.183784 8.321251 4.467298 5 7 0 1.089594 11.288344 4.951496 6 7 0 2.380303 11.056152 5.306942 7 7 0 2.207953 12.979238 4.100050 8 7 0 -0.464177 7.306558 6.529532 9 7 0 3.547512 3.961804 12.095193 10 6 0 2.998408 12.101589 4.772873 11 6 0 1.013082 12.426438 4.230391 12 6 0 0.044735 10.325494 5.218949 13 6 0 0.056096 9.132836 4.226554 14 6 0 -1.258610 8.306154 4.409905 15 6 0 -1.273475 7.082553 3.494814 16 6 0 -1.413324 7.884818 5.841464 17 6 0 -2.156259 7.391111 8.101587 18 6 0 -0.861794 7.022198 7.818942 19 6 0 2.795911 4.484101 11.367614 20 6 0 0.073527 6.373562 8.739148 21 6 0 -0.236117 6.214708 10.099586 22 6 0 0.649546 5.596023 10.963728 23 6 0 1.879983 5.119891 10.482091 24 6 0 2.202349 5.275844 9.125380 25 6 0 1.306845 5.895410 8.269760 26 6 0 0.171274 9.633479 2.796607 27 6 0 1.243888 9.246870 1.991606 28 6 0 1.344325 9.730053 0.695735 29 6 0 0.411940 10.598506 0.148763 30 6 0 -0.658592 10.996627 0.942508 31 6 0 -0.756396 10.512123 2.236403 32 1 0 4.065642 12.236313 4.884305 33 1 0 0.076031 12.806611 3.845952 34 1 0 1.023087 7.875891 5.318509 35 1 0 -2.099675 8.957345 4.151950 36 1 0 -2.712869 7.262601 9.018675 37 1 0 -1.176800 6.588295 10.491736 38 1 0 0.400920 5.480828 12.013240 39 1 0 3.152187 4.908331 8.751785 40 1 0 1.554223 6.010526 7.220108 41 1 0 1.994661 8.573245 2.384645 42 1 0 0.525784 10.954943 -0.868326 43 1 0 -1.413910 11.680523 0.572677 44 1 0 -0.909042 10.855430 5.176008 45 1 0 0.183108 9.947467 6.234661 46 1 0 -0.412213 6.443209 3.702362 47 1 0 -2.183661 6.497909 3.645907 48 1 0 -1.231985 7.385325 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812536 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667499 4.235323 4.793258 0.000000 5 N 5.391100 3.503082 5.531108 3.007817 0.000000 6 N 6.200215 4.775044 5.633603 3.101023 1.358744 7 N 7.520340 4.625494 5.529828 4.783371 2.198820 8 N 2.566809 5.243835 7.462095 2.828107 4.556208 9 N 9.351186 12.653678 13.340397 9.098174 10.523876 10 C 7.374612 5.243085 5.598608 4.204425 2.082509 11 C 6.329533 3.407694 5.461222 4.115559 1.349483 12 C 3.972571 2.951952 5.859013 2.424748 1.445802 13 C 4.000724 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041954 5.860883 2.443115 3.834167 15 C 3.767917 3.930307 5.580559 2.918599 5.039315 16 C 1.742633 4.195913 7.168959 2.970484 4.317481 17 C 1.712480 6.230265 9.542287 5.022858 5.970516 18 C 2.547479 6.286256 8.831756 4.135873 5.498197 19 C 8.184978 11.528820 12.421411 8.058351 9.506619 20 C 3.980181 7.574530 9.568787 4.824403 6.287590 21 C 4.688516 8.675335 10.947514 6.178698 7.348614 22 C 6.063535 9.903028 11.769936 7.065118 8.291146 23 C 6.766138 10.172795 11.365145 6.849170 8.322380 24 C 6.302846 9.257423 10.044356 5.657712 7.403357 25 C 4.991145 7.933571 9.077075 4.512047 6.335757 26 C 5.213997 2.374770 3.628187 2.353365 2.868002 27 C 6.393245 3.626246 2.350831 2.643754 3.598941 28 C 7.550738 4.080285 1.347747 4.029290 4.539235 29 C 7.774686 3.621964 2.354609 4.942810 4.899115 30 C 6.842987 2.350162 3.612067 4.793342 4.383291 31 C 5.525127 1.360788 4.067702 3.679825 3.373712 32 H 8.292067 6.293144 5.969308 4.879212 3.124103 33 H 6.254612 2.773616 5.711974 4.661721 2.134168 34 H 4.169206 4.771625 5.737882 0.974027 3.432777 35 H 2.829528 2.319075 6.167317 3.359339 4.030418 36 H 2.444223 7.117452 10.618473 6.084380 6.870756 37 H 4.402483 8.691199 11.471731 6.698458 7.610602 38 H 6.755549 10.769558 12.828563 8.100748 9.168956 39 H 7.133149 9.698682 9.891047 5.820607 7.707208 40 H 4.943004 7.309103 8.047165 3.613120 5.763493 41 H 6.557758 4.515181 2.590805 2.249103 3.844428 42 H 8.805667 4.510377 2.596984 5.986500 5.856566 43 H 7.269893 2.562607 4.511652 5.762013 5.059189 44 H 3.720725 2.354481 6.370828 3.362180 2.057271 45 H 3.610636 3.924192 6.696831 2.601826 2.065474 46 H 4.260963 4.763431 5.512274 2.580576 5.224088 47 H 3.560996 4.511513 6.535878 3.916497 5.947019 48 H 4.658545 3.647247 4.817552 3.286353 5.186905 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862638 6.724728 0.000000 9 N 9.887997 12.125628 7.632668 0.000000 10 C 1.326734 1.359329 6.169901 10.962390 0.000000 11 C 2.214935 1.322987 5.803578 11.829136 2.083586 12 C 2.448771 3.601917 3.330255 10.002436 3.475296 13 C 3.204422 4.409229 2.984909 10.042163 4.215348 14 C 4.648532 5.826730 2.474497 10.051658 5.714828 15 C 5.694154 6.874412 3.148754 10.341543 6.713653 16 C 4.973398 6.488397 1.307174 8.894328 6.195678 17 C 6.467067 8.141610 2.311201 7.761575 7.735601 18 C 5.752749 7.664191 1.378963 6.862529 7.069647 19 C 8.949655 11.195112 6.480854 1.169218 10.077586 20 C 6.247232 8.349369 2.458050 5.398906 7.556227 21 C 7.297579 9.366257 3.740245 4.834654 8.572712 22 C 8.050327 10.200519 4.881435 3.514127 9.282577 23 C 7.891241 10.129529 5.089138 2.593052 9.087913 24 C 6.929942 9.197622 4.239409 3.515103 8.134422 25 C 6.046806 8.269166 2.855915 4.836668 7.321630 26 C 3.633950 4.128090 4.444445 11.403095 4.241448 27 C 3.944160 4.393806 5.222554 11.632759 4.354676 28 C 4.908668 4.784602 6.570935 12.964350 4.998322 29 C 5.539919 4.950375 7.233167 14.021227 5.507400 30 C 5.318525 4.702967 6.698451 13.840608 5.409832 31 C 4.423015 4.283364 5.365817 12.594683 4.801941 32 H 2.100422 2.148954 6.894094 10.987851 1.081461 33 H 3.241646 2.153940 6.143616 12.582995 3.145874 34 H 3.457778 5.378912 2.000668 8.222910 4.696395 35 H 5.080276 5.893554 3.324582 10.951769 6.021815 36 H 7.355841 9.004849 3.354755 7.717033 8.605889 37 H 7.713418 9.651651 4.089351 5.638143 8.974083 38 H 8.942965 11.050344 5.844034 3.495024 10.149106 39 H 7.089320 9.363213 4.875243 3.497224 8.221822 40 H 5.459025 7.663229 2.496104 5.651276 6.721286 41 H 3.854007 4.732956 4.983018 10.861467 4.377253 42 H 6.448521 5.622475 8.307770 15.036211 6.265125 43 H 6.099111 5.219857 7.451019 14.729654 6.106348 44 H 3.298063 3.922232 3.824190 10.735831 4.121115 45 H 2.630116 4.224713 2.735019 9.027359 3.834446 46 H 5.626017 7.052878 2.956512 9.606061 6.692950 47 H 6.660810 7.842203 3.453379 10.519914 7.715252 48 H 5.891708 6.772224 4.156459 11.299703 6.749567 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429818 1.551583 0.000000 14 C 4.708455 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395305 2.910389 2.514892 1.500274 2.483938 17 C 7.098267 4.665252 4.789990 3.907889 4.700731 18 C 6.752678 4.300409 4.266447 3.664361 4.344100 19 C 10.825855 8.916104 8.950534 8.913862 9.235411 20 C 7.605851 5.292485 5.289367 4.924616 5.460780 21 C 8.636755 6.387335 6.564553 6.147528 6.741830 22 C 9.598154 7.465667 7.632218 7.344281 7.854455 23 C 9.655097 7.626736 7.652583 7.541517 7.913177 24 C 8.746786 6.739025 6.594034 6.587619 6.859214 25 C 7.684863 5.525035 5.328491 5.224148 5.555849 26 C 3.250385 2.522427 1.519427 2.531618 3.013638 27 C 3.895521 3.607928 2.533544 3.604943 3.644313 28 C 4.458027 4.743727 3.805638 4.753715 4.658001 29 C 4.512471 5.090792 4.347780 5.118881 5.137957 30 C 3.955886 4.385549 3.843105 4.429617 4.712995 31 C 3.282019 3.093901 2.554071 3.137296 3.689569 32 H 3.127599 4.464405 5.112794 6.634671 7.549708 33 H 1.081845 2.835850 3.693491 4.727941 5.891460 34 H 4.678843 2.639628 1.925447 2.493357 3.038000 35 H 4.661547 2.758408 2.164188 1.094523 2.151575 36 H 7.967157 5.605676 5.842035 4.944152 5.711157 37 H 8.836511 6.577316 6.873662 6.320316 7.015023 38 H 10.449353 8.352248 8.607470 8.279324 8.827950 39 H 9.029990 7.175155 6.921701 7.060613 7.207598 40 H 7.098956 4.990205 4.577616 4.591206 4.798221 41 H 4.383762 3.860812 2.731996 3.841456 3.759701 42 H 5.329135 6.138610 5.431251 6.169268 6.104894 43 H 4.452589 5.054858 4.690676 5.112221 5.449765 44 H 2.656467 1.091955 2.190955 2.684757 4.146544 45 H 3.294124 1.092576 2.170771 2.846435 4.223283 46 H 6.173274 4.192967 2.779961 2.165080 1.092524 47 H 6.760788 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337648 6.778673 27 C 4.872101 7.234412 6.583381 10.630252 7.426639 28 C 6.122748 8.518883 7.933443 11.979820 8.807806 29 C 6.565252 8.951561 8.558272 12.997379 9.579112 30 C 5.852584 8.154457 7.944981 12.768297 9.093752 31 C 4.508963 6.789751 6.584484 11.503692 7.752558 32 H 7.061922 8.516980 7.751046 10.185396 8.072710 33 H 5.515823 7.240248 7.079802 11.542847 8.082543 34 H 2.491920 4.253091 3.245572 7.158129 3.854794 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332193 9.902365 6.993502 42 H 7.629357 10.017664 9.636414 14.026528 10.653504 43 H 6.493650 8.696817 8.632102 13.639712 9.852287 44 H 3.085721 4.702772 4.656286 9.625824 5.809350 45 H 2.637750 3.936116 3.486971 7.938659 4.365462 46 H 2.766987 4.826324 4.181338 8.537344 5.060634 47 H 2.708764 4.544408 4.408677 9.406184 5.572384 48 H 3.437421 5.731245 5.398541 10.210170 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123139 9.075177 7.947806 6.724439 27 C 8.782013 9.704685 9.461760 8.220610 7.116984 28 C 10.163063 11.090744 10.831125 9.572622 8.489507 29 C 10.892958 11.918253 11.787622 10.588482 9.427118 30 C 10.339115 11.458735 11.488430 10.386132 9.141880 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053398 9.629255 9.314278 8.361023 7.699307 33 H 9.091675 10.148115 10.313983 9.439600 8.297571 34 H 5.215729 6.099659 5.915437 4.758485 3.565489 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370148 9.180079 8.803831 7.506897 6.502189 42 H 11.972694 12.989644 12.834081 11.616247 10.474423 43 H 11.046462 12.216912 12.332401 11.280336 10.005754 44 H 6.799319 7.974225 8.296359 7.510664 6.251660 45 H 5.389516 6.443346 6.650228 5.853003 4.671571 46 H 6.403726 7.387321 7.278053 6.132520 4.910842 47 H 6.747081 7.898795 8.071279 7.124265 5.824658 48 H 7.806997 8.905295 8.910977 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128287 5.026606 5.588472 6.201395 6.276382 33 H 3.343496 4.180221 4.582319 4.319464 3.499386 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729711 3.991281 4.940003 5.002712 4.066437 36 H 7.256271 8.304996 9.582300 9.978378 9.131674 37 H 8.384835 9.229299 10.591900 11.206381 10.530417 38 H 10.111556 10.739032 12.125668 12.921167 12.414012 39 H 8.165600 8.256182 9.561240 10.672349 10.610098 40 H 5.882661 6.156903 7.513080 8.506367 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884752 4.166892 5.139745 5.204248 4.243252 45 H 3.452382 4.429402 5.663514 6.124897 5.460410 46 H 3.367294 3.678297 4.788378 5.529356 5.330207 47 H 4.012335 4.694847 5.621117 5.981811 5.465589 48 H 2.673332 3.130686 3.898246 4.278013 3.953335 31 32 33 34 35 31 C 0.000000 32 H 5.765091 0.000000 33 H 2.923741 4.161780 0.000000 34 H 4.428956 5.334693 5.232336 0.000000 35 H 2.809102 7.021332 4.432176 3.504574 0.000000 36 H 7.770868 9.369047 8.079052 5.293839 5.189718 37 H 9.150065 9.530299 9.187137 5.767121 6.830591 38 H 11.056213 10.482771 10.976213 7.137426 8.952040 39 H 9.440853 8.336134 9.793506 5.012671 8.070629 40 H 7.102158 7.107997 7.730249 2.716206 5.607878 41 H 3.368908 4.894418 4.872160 3.168251 4.475990 42 H 3.388129 6.874974 5.084818 6.928549 6.007213 43 H 2.136695 6.994607 3.768598 6.552640 4.549414 44 H 2.963518 5.171016 2.558618 3.554023 2.463540 45 H 4.145789 4.704928 3.727211 2.415848 3.244861 46 H 4.338612 7.416753 6.383720 2.593182 3.061133 47 H 4.487505 8.574188 6.704175 3.870357 2.512361 48 H 3.169655 7.585866 5.750034 3.685236 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928780 10.237817 7.437199 5.490284 42 H 11.039703 12.288914 13.997009 11.662163 9.535602 43 H 9.619782 11.152342 13.138352 11.558963 9.227514 44 H 5.561322 6.821810 8.794890 8.040382 5.806816 45 H 4.831762 5.590713 7.306865 6.367436 4.283756 46 H 5.850437 6.833831 8.405835 6.368475 4.053224 47 H 5.452655 6.920065 8.816278 7.554338 5.194634 48 H 6.739176 8.085938 9.891295 8.070155 5.696596 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629424 6.213100 4.703863 0.000000 45 H 4.471334 7.182260 6.132863 1.771421 0.000000 46 H 3.473683 6.490513 6.182862 4.678265 4.364260 47 H 4.832823 6.898155 6.074270 4.791018 4.919623 48 H 3.438908 5.178076 4.689220 4.427453 4.788092 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418587 0.0696896 0.0645943 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 3124.7383864990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000005 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3428 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1398 187. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.27D-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 0.000000668 0.000000234 0.000001741 2 9 -0.000001032 0.000000464 0.000001388 3 9 -0.000002933 0.000000288 -0.000001065 4 8 -0.000000549 -0.000000015 -0.000000470 5 7 0.000000117 -0.000000016 -0.000000256 6 7 0.000000201 -0.000000142 -0.000000754 7 7 -0.000000416 -0.000000016 -0.000000625 8 7 0.000000484 -0.000000030 0.000000355 9 7 0.000003175 -0.000000994 -0.000002189 10 6 0.000000032 -0.000000349 -0.000001182 11 6 -0.000000308 0.000000107 0.000000009 12 6 -0.000000001 0.000000067 0.000000298 13 6 -0.000000597 0.000000119 0.000000208 14 6 -0.000000639 0.000000268 0.000000842 15 6 -0.000001231 0.000000348 0.000000740 16 6 0.000000095 0.000000168 0.000000858 17 6 0.000001346 0.000000014 0.000001264 18 6 0.000001134 -0.000000104 0.000000549 19 6 0.000002825 -0.000000743 -0.000001700 20 6 0.000001572 -0.000000270 -0.000000059 21 6 0.000002291 -0.000000361 0.000000089 22 6 0.000002676 -0.000000536 -0.000000417 23 6 0.000002419 -0.000000666 -0.000001183 24 6 0.000001680 -0.000000535 -0.000001372 25 6 0.000001273 -0.000000359 -0.000000770 26 6 -0.000001395 0.000000310 0.000000158 27 6 -0.000001837 0.000000238 -0.000000417 28 6 -0.000002463 0.000000314 -0.000000431 29 6 -0.000002732 0.000000509 0.000000149 30 6 -0.000002232 0.000000522 0.000000796 31 6 -0.000001575 0.000000379 0.000000809 32 1 0.000000083 -0.000000342 -0.000001719 33 1 -0.000000400 0.000000129 0.000000559 34 1 -0.000000144 -0.000000061 -0.000000433 35 1 -0.000000666 0.000000367 0.000001380 36 1 0.000001822 -0.000000008 0.000001548 37 1 0.000002572 -0.000000315 0.000000651 38 1 0.000003276 -0.000000614 -0.000000311 39 1 0.000001431 -0.000000604 -0.000001887 40 1 0.000000705 -0.000000298 -0.000000900 41 1 -0.000001686 0.000000113 -0.000000923 42 1 -0.000003220 0.000000568 0.000000110 43 1 -0.000002351 0.000000635 0.000001253 44 1 0.000000114 0.000000144 0.000000914 45 1 0.000000581 -0.000000052 0.000000220 46 1 -0.000001182 0.000000238 0.000000217 47 1 -0.000001205 0.000000438 0.000001196 48 1 -0.000001779 0.000000448 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 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 0.000000181 RMS 0.000000026 Search for a local minimum. Step number 118 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 19 20 21 22 23 24 25 26 27 28 29 30 118 DE= -1.36D-12 DEPred=-3.34D-12 R= 4.09D-01 Trust test= 4.09D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00174 0.00265 0.00321 0.00372 0.00635 Eigenvalues --- 0.00837 0.00947 0.01137 0.01288 0.01656 Eigenvalues --- 0.01695 0.01824 0.01951 0.02046 0.02049 Eigenvalues --- 0.02099 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02410 Eigenvalues --- 0.02448 0.02626 0.03485 0.04434 0.04707 Eigenvalues --- 0.04983 0.05217 0.05302 0.05475 0.05614 Eigenvalues --- 0.05631 0.05940 0.06523 0.06934 0.07059 Eigenvalues --- 0.07614 0.07966 0.08608 0.09753 0.12615 Eigenvalues --- 0.14951 0.15681 0.15898 0.15928 0.15977 Eigenvalues --- 0.15993 0.15998 0.16002 0.16008 0.16015 Eigenvalues --- 0.16024 0.16107 0.16155 0.16500 0.16909 Eigenvalues --- 0.19266 0.19872 0.20140 0.21877 0.22087 Eigenvalues --- 0.22533 0.22912 0.23365 0.23805 0.23964 Eigenvalues --- 0.24213 0.24616 0.24882 0.24987 0.25055 Eigenvalues --- 0.25077 0.25384 0.25850 0.25931 0.28370 Eigenvalues --- 0.29461 0.29932 0.30988 0.31696 0.32279 Eigenvalues --- 0.33248 0.33720 0.34448 0.34536 0.34557 Eigenvalues --- 0.34611 0.34783 0.34977 0.35242 0.35399 Eigenvalues --- 0.35434 0.35471 0.35491 0.35532 0.35699 Eigenvalues --- 0.35946 0.36115 0.36240 0.36892 0.38660 Eigenvalues --- 0.40504 0.41513 0.41861 0.42368 0.43076 Eigenvalues --- 0.43730 0.44698 0.45311 0.45722 0.45946 Eigenvalues --- 0.46342 0.46681 0.47062 0.47188 0.47720 Eigenvalues --- 0.48002 0.48825 0.49773 0.51565 0.52346 Eigenvalues --- 0.52870 0.53798 0.55260 0.55404 0.60152 Eigenvalues --- 0.63482 0.68934 1.22563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.05839078D-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= 1.73535449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000984 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 -0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01265 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34645 -0.00000 0.00000 0.00001 0.00001 -1.34644 D15 2.80025 -0.00000 0.00000 0.00001 0.00001 2.80026 D16 0.76183 0.00000 0.00000 0.00001 0.00001 0.76184 D17 1.66264 -0.00000 0.00000 0.00001 0.00001 1.66265 D18 -0.47385 0.00000 0.00000 0.00001 0.00001 -0.47384 D19 -2.51226 0.00000 0.00000 0.00001 0.00001 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22391 0.00000 0.00000 0.00001 0.00001 1.22392 D31 -2.94724 0.00000 0.00000 0.00001 0.00001 -2.94723 D32 -0.82821 0.00000 0.00000 0.00001 0.00001 -0.82820 D33 -2.95487 0.00000 0.00000 0.00001 0.00001 -2.95486 D34 -0.84283 0.00000 0.00000 0.00001 0.00001 -0.84282 D35 1.27620 0.00000 0.00000 0.00001 0.00001 1.27621 D36 -0.87420 0.00000 0.00000 0.00001 0.00001 -0.87419 D37 1.23784 0.00000 0.00000 0.00001 0.00001 1.23785 D38 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01310 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00007 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.181262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889984 8.119654 6.736500 2 9 0 -1.797671 10.945878 2.997547 3 9 0 2.390510 9.338954 -0.058563 4 8 0 1.183789 8.321249 4.467299 5 7 0 1.089592 11.288349 4.951493 6 7 0 2.380306 11.056161 5.306923 7 7 0 2.207932 12.979252 4.100042 8 7 0 -0.464176 7.306555 6.529532 9 7 0 3.547504 3.961793 12.095195 10 6 0 2.998400 12.101603 4.772850 11 6 0 1.013066 12.426446 4.230395 12 6 0 0.044740 10.325492 5.218952 13 6 0 0.056101 9.132835 4.226556 14 6 0 -1.258605 8.306154 4.409906 15 6 0 -1.273470 7.082552 3.494815 16 6 0 -1.413322 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795905 4.484093 11.367616 20 6 0 0.073526 6.373560 8.739150 21 6 0 -0.236119 6.214708 10.099588 22 6 0 0.649543 5.596021 10.963730 23 6 0 1.879979 5.119884 10.482093 24 6 0 2.202345 5.275836 9.125382 25 6 0 1.306842 5.895404 8.269761 26 6 0 0.171278 9.633478 2.796609 27 6 0 1.243891 9.246867 1.991606 28 6 0 1.344326 9.730050 0.695735 29 6 0 0.411943 10.598505 0.148765 30 6 0 -0.658587 10.996629 0.942512 31 6 0 -0.756390 10.512125 2.236407 32 1 0 4.065635 12.236331 4.884269 33 1 0 0.076008 12.806616 3.845970 34 1 0 1.023091 7.875888 5.318509 35 1 0 -2.099670 8.957344 4.151949 36 1 0 -2.712867 7.262610 9.018677 37 1 0 -1.176800 6.588298 10.491737 38 1 0 0.400916 5.480827 12.013242 39 1 0 3.152182 4.908319 8.751786 40 1 0 1.554221 6.010518 7.220109 41 1 0 1.994662 8.573240 2.384643 42 1 0 0.525786 10.954942 -0.868325 43 1 0 -1.413904 11.680527 0.572683 44 1 0 -0.909039 10.855423 5.176018 45 1 0 0.183122 9.947464 6.234662 46 1 0 -0.412209 6.443208 3.702364 47 1 0 -2.183657 6.497908 3.645907 48 1 0 -1.231979 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691559 5.427972 0.000000 4 O 4.667498 4.235322 4.793259 0.000000 5 N 5.391095 3.503067 5.531111 3.007823 0.000000 6 N 6.200220 4.775026 5.633590 3.101027 1.358744 7 N 7.520330 4.625469 5.529837 4.783382 2.198820 8 N 2.566809 5.243834 7.462096 2.828108 4.556214 9 N 9.351186 12.653677 13.340402 9.098176 10.523889 10 C 7.374612 5.243062 5.598599 4.204433 2.082508 11 C 6.329520 3.407674 5.461239 4.115570 1.349483 12 C 3.972566 2.951948 5.859015 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041955 5.860881 2.443115 3.834167 15 C 3.767920 3.930312 5.580555 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230261 9.542287 5.022859 5.970515 18 C 2.547479 6.286254 8.831757 4.135874 5.498201 19 C 8.184978 11.528818 12.421417 8.058353 9.506631 20 C 3.980181 7.574527 9.568789 4.824405 6.287597 21 C 4.688515 8.675332 10.947516 6.178699 7.348620 22 C 6.063535 9.903025 11.769939 7.065119 8.291154 23 C 6.766138 10.172794 11.365149 6.849172 8.322391 24 C 6.302846 9.257422 10.044361 5.657715 7.403370 25 C 4.991145 7.933570 9.077079 4.512049 6.335768 26 C 5.213995 2.374770 3.628187 2.353366 2.867999 27 C 6.393243 3.626246 2.350831 2.643755 3.598942 28 C 7.550735 4.080285 1.347747 4.029291 4.539235 29 C 7.774682 3.621964 2.354609 4.942811 4.899111 30 C 6.842983 2.350162 3.612067 4.793342 4.383282 31 C 5.525123 1.360788 4.067702 3.679825 3.373702 32 H 8.292070 6.293119 5.969290 4.879219 3.124103 33 H 6.254590 2.773597 5.712003 4.661733 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432785 35 H 2.829527 2.319076 6.167314 3.359339 4.030415 36 H 2.444223 7.117447 10.618472 6.084380 6.870754 37 H 4.402483 8.691195 11.471733 6.698459 7.610606 38 H 6.755549 10.769555 12.828566 8.100749 9.168963 39 H 7.133149 9.698682 9.891053 5.820609 7.707223 40 H 4.943004 7.309103 8.047169 3.613123 5.763506 41 H 6.557757 4.515181 2.590805 2.249105 3.844435 42 H 8.805663 4.510377 2.596985 5.986500 5.856561 43 H 7.269889 2.562607 4.511652 5.762013 5.059177 44 H 3.720710 2.354482 6.370835 3.362179 2.057271 45 H 3.610639 3.924192 6.696830 2.601823 2.065474 46 H 4.260966 4.763435 5.512273 2.580576 5.224090 47 H 3.561000 4.511518 6.535874 3.916496 5.947019 48 H 4.658547 3.647254 4.817547 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862653 6.724736 0.000000 9 N 9.888026 12.125655 7.632667 0.000000 10 C 1.326734 1.359329 6.169915 10.962425 0.000000 11 C 2.214936 1.322987 5.803581 11.829151 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204420 4.409230 2.984910 10.042164 4.215346 14 C 4.648533 5.826727 2.474496 10.051658 5.714828 15 C 5.694153 6.874412 3.148752 10.341540 6.713651 16 C 4.973405 6.488397 1.307174 8.894328 6.195684 17 C 6.467079 8.141608 2.311201 7.761575 7.735610 18 C 5.752765 7.664198 1.378963 6.862529 7.069662 19 C 8.949682 11.195136 6.480854 1.169218 10.077619 20 C 6.247253 8.349382 2.458050 5.398906 7.556249 21 C 7.297601 9.366269 3.740245 4.834654 8.572734 22 C 8.050351 10.200535 4.881435 3.514127 9.282604 23 C 7.891267 10.129550 5.089138 2.593052 9.087944 24 C 6.929968 9.197646 4.239409 3.515103 8.134454 25 C 6.046830 8.269186 2.855915 4.836668 7.321658 26 C 3.633938 4.128087 4.444445 11.403097 4.241436 27 C 3.944149 4.393812 5.222555 11.632762 4.354669 28 C 4.908653 4.784604 6.570936 12.964354 4.998308 29 C 5.539900 4.950366 7.233168 14.021230 5.507379 30 C 5.318505 4.702949 6.698450 13.840609 5.409807 31 C 4.422998 4.283347 5.365817 12.594684 4.801919 32 H 2.100422 2.148954 6.894111 10.987898 1.081461 33 H 3.241646 2.153940 6.143613 12.583000 3.145874 34 H 3.457789 5.378926 2.000670 8.222912 4.696409 35 H 5.080274 5.893545 3.324582 10.951769 6.021810 36 H 7.355852 9.004845 3.354755 7.717033 8.605897 37 H 7.713437 9.651657 4.089351 5.638143 8.974102 38 H 8.942989 11.050359 5.844034 3.495024 10.149132 39 H 7.089347 9.363242 4.875243 3.497223 8.221857 40 H 5.459049 7.663251 2.496104 5.651276 6.721313 41 H 3.854002 4.732971 4.983020 10.861472 4.377255 42 H 6.448501 5.622465 8.307770 15.036215 6.265102 43 H 6.099089 5.219832 7.451018 14.729655 6.106319 44 H 3.298064 3.922230 3.824182 10.735824 4.121115 45 H 2.630119 4.224713 2.735021 9.027357 3.834449 46 H 5.626019 7.052884 2.956510 9.606058 6.692954 47 H 6.660811 7.842201 3.453378 10.519912 7.715251 48 H 5.891703 6.772221 4.156458 11.299700 6.749561 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429821 1.551583 0.000000 14 C 4.708452 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395302 2.910387 2.514891 1.500274 2.483938 17 C 7.098259 4.665248 4.789988 3.907889 4.700733 18 C 6.752678 4.300407 4.266446 3.664361 4.344100 19 C 10.825868 8.916104 8.950534 8.913862 9.235410 20 C 7.605855 5.292484 5.289367 4.924616 5.460779 21 C 8.636756 6.387333 6.564553 6.147528 6.741830 22 C 9.598159 7.465665 7.632218 7.344281 7.854454 23 C 9.655108 7.626736 7.652584 7.541517 7.913175 24 C 8.746800 6.739026 6.594035 6.587619 6.859212 25 C 7.684875 5.525036 5.328492 5.224148 5.555847 26 C 3.250388 2.522428 1.519427 2.531617 3.013638 27 C 3.895534 3.607930 2.533545 3.604941 3.644311 28 C 4.458039 4.743729 3.805638 4.753714 4.657999 29 C 4.512474 5.090793 4.347780 5.118879 5.137957 30 C 3.955879 4.385549 3.843104 4.429616 4.712996 31 C 3.282010 3.093900 2.554070 3.137296 3.689571 32 H 3.127599 4.464405 5.112792 6.634670 7.549706 33 H 1.081845 2.835848 3.693496 4.727936 5.891461 34 H 4.678854 2.639629 1.925447 2.493356 3.037998 35 H 4.661539 2.758408 2.164188 1.094523 2.151576 36 H 7.967146 5.605672 5.842033 4.944152 5.711159 37 H 8.836509 6.577313 6.873661 6.320316 7.015023 38 H 10.449356 8.352246 8.607470 8.279324 8.827949 39 H 9.030007 7.175157 6.921702 7.060613 7.207595 40 H 7.098970 4.990207 4.577618 4.591206 4.798219 41 H 4.383780 3.860814 2.731997 3.841455 3.759697 42 H 5.329138 6.138611 5.431251 6.169266 6.104893 43 H 4.452577 5.054857 4.690676 5.112220 5.449767 44 H 2.656464 1.091955 2.190955 2.684753 4.146542 45 H 3.294123 1.092576 2.170771 2.846439 4.223286 46 H 6.173279 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337650 6.778674 27 C 4.872100 7.234411 6.583382 10.630255 7.426641 28 C 6.122747 8.518882 7.933443 11.979824 8.807808 29 C 6.565250 8.951558 8.558271 12.997382 9.579113 30 C 5.852583 8.154454 7.944979 12.768298 9.093751 31 C 4.508962 6.789748 6.584482 11.503693 7.752557 32 H 7.061930 8.516994 7.751067 10.185441 8.072740 33 H 5.515813 7.240230 7.079793 11.542850 8.082538 34 H 2.491920 4.253091 3.245573 7.158131 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332194 9.902369 6.993505 42 H 7.629355 10.017662 9.636414 14.026531 10.653505 43 H 6.493648 8.696813 8.632100 13.639712 9.852286 44 H 3.085711 4.702758 4.656275 9.625816 5.809340 45 H 2.637754 3.936117 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181338 8.537342 5.060632 47 H 2.708764 4.544411 4.408677 9.406182 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947808 6.724441 27 C 8.782015 9.704687 9.461763 8.220614 7.116987 28 C 10.163064 11.090746 10.831128 9.572626 8.489511 29 C 10.892958 11.918254 11.787624 10.588485 9.427120 30 C 10.339114 11.458734 11.488431 10.386134 9.141881 31 C 8.975973 10.114885 10.198923 9.144989 7.872256 32 H 9.053429 9.629292 9.314319 8.361064 7.699342 33 H 9.091667 10.148110 10.313985 9.439606 8.297574 34 H 5.215730 6.099660 5.915438 4.758486 3.565491 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370151 9.180083 8.803835 7.506901 6.502193 42 H 11.972694 12.989645 12.834084 11.616250 10.474426 43 H 11.046460 12.216911 12.332401 11.280337 10.005755 44 H 6.799308 7.974215 8.296352 7.510658 6.251653 45 H 5.389515 6.443345 6.650227 5.853002 4.671570 46 H 6.403725 7.387319 7.278051 6.132518 4.910839 47 H 6.747080 7.898794 8.071277 7.124262 5.824656 48 H 7.806996 8.905294 8.910975 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128273 5.026593 5.588451 6.201366 6.276351 33 H 3.343507 4.180243 4.582343 4.319483 3.499394 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729709 3.991278 4.940000 5.002709 4.066435 36 H 7.256270 8.304995 9.582298 9.978375 9.131671 37 H 8.384834 9.229299 10.591900 11.206379 10.530414 38 H 10.111557 10.739034 12.125670 12.921167 12.414011 39 H 8.165602 8.256187 9.561245 10.672353 10.610101 40 H 5.882663 6.156907 7.513084 8.506370 8.316613 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884757 4.166898 5.139752 5.204255 4.243258 45 H 3.452382 4.429401 5.663513 6.124897 5.460410 46 H 3.367295 3.678296 4.788378 5.529357 5.330209 47 H 4.012335 4.694845 5.621114 5.981809 5.465590 48 H 2.673332 3.130682 3.898243 4.278012 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765066 0.000000 33 H 2.923743 4.161780 0.000000 34 H 4.428956 5.334708 5.232344 0.000000 35 H 2.809101 7.021327 4.432166 3.504575 0.000000 36 H 7.770865 9.369062 8.079030 5.293839 5.189718 37 H 9.150062 9.530326 9.187123 5.767122 6.830591 38 H 11.056212 10.482808 10.976205 7.137427 8.952040 39 H 9.440855 8.336178 9.793517 5.012673 8.070629 40 H 7.102160 7.108031 7.730258 2.716208 5.607879 41 H 3.368908 4.894414 4.872185 3.168252 4.475987 42 H 3.388129 6.874942 5.084837 6.928549 6.007209 43 H 2.136695 6.994572 3.768597 6.552640 4.549412 44 H 2.963523 5.171016 2.558613 3.554020 2.463538 45 H 4.145790 4.704932 3.727208 2.415846 3.244868 46 H 4.338615 7.416756 6.383725 2.593180 3.061133 47 H 4.487507 8.574187 6.704171 3.870356 2.512361 48 H 3.169658 7.585858 5.750038 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928782 10.237820 7.437205 5.490288 42 H 11.039701 12.288913 13.997010 11.662167 9.535605 43 H 9.619778 11.152339 13.138350 11.558966 9.227516 44 H 5.561306 6.821797 8.794879 8.040378 5.806812 45 H 4.831763 5.590713 7.306864 6.367434 4.283756 46 H 5.850439 6.833831 8.405834 6.368471 4.053220 47 H 5.452659 6.920066 8.816278 7.554334 5.194631 48 H 6.739177 8.085938 9.891295 8.070152 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629429 6.213107 4.703869 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473680 6.490514 6.182865 4.678263 4.364260 47 H 4.832819 6.898153 6.074271 4.791015 4.919627 48 H 3.438902 5.178074 4.689223 4.427453 4.788094 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418591 0.0696895 0.0645943 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 3124.7384885388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000005 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2406 617. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 2 cycles NFock= 2 Conv=0.95D-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 0.000000545 0.000000284 0.000001614 2 9 -0.000001061 0.000000409 0.000001334 3 9 -0.000002944 0.000000298 -0.000001062 4 8 -0.000000573 0.000000022 -0.000000477 5 7 -0.000000012 0.000000425 -0.000000329 6 7 0.000000539 -0.000000351 -0.000000887 7 7 -0.000000894 -0.000000006 -0.000000802 8 7 0.000000264 -0.000000001 0.000000472 9 7 0.000003167 -0.000000924 -0.000002185 10 6 0.000000068 -0.000000617 -0.000000768 11 6 -0.000000187 0.000000194 -0.000000144 12 6 -0.000000043 -0.000000101 0.000000394 13 6 -0.000000621 0.000000085 0.000000200 14 6 -0.000000625 0.000000264 0.000000901 15 6 -0.000001223 0.000000357 0.000000760 16 6 0.000000294 0.000000101 0.000000941 17 6 0.000001426 -0.000000025 0.000001325 18 6 0.000001433 -0.000000170 0.000000404 19 6 0.000003010 -0.000001007 -0.000001547 20 6 0.000001559 -0.000000270 -0.000000078 21 6 0.000002305 -0.000000321 -0.000000121 22 6 0.000002515 -0.000000455 -0.000000381 23 6 0.000002389 -0.000000571 -0.000001251 24 6 0.000001666 -0.000000479 -0.000001557 25 6 0.000001093 -0.000000299 -0.000000725 26 6 -0.000001270 0.000000256 0.000000146 27 6 -0.000001833 0.000000208 -0.000000417 28 6 -0.000002459 0.000000290 -0.000000396 29 6 -0.000002696 0.000000499 0.000000098 30 6 -0.000002258 0.000000531 0.000000817 31 6 -0.000001674 0.000000497 0.000000862 32 1 0.000000161 -0.000000295 -0.000001703 33 1 -0.000000277 0.000000132 0.000000599 34 1 -0.000000148 -0.000000038 -0.000000472 35 1 -0.000000667 0.000000388 0.000001375 36 1 0.000001774 -0.000000006 0.000001612 37 1 0.000002576 -0.000000320 0.000000675 38 1 0.000003299 -0.000000637 -0.000000255 39 1 0.000001463 -0.000000623 -0.000001857 40 1 0.000000713 -0.000000306 -0.000000847 41 1 -0.000001696 0.000000121 -0.000000904 42 1 -0.000003218 0.000000571 0.000000107 43 1 -0.000002351 0.000000638 0.000001248 44 1 0.000000065 0.000000178 0.000000889 45 1 0.000000586 -0.000000055 0.000000224 46 1 -0.000001198 0.000000252 0.000000214 47 1 -0.000001208 0.000000435 0.000001196 48 1 -0.000001777 0.000000440 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000064 Search for a local minimum. Step number 119 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 20 21 22 23 24 25 26 27 28 29 30 119 DE= -4.55D-12 DEPred=-2.18D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00172 0.00273 0.00317 0.00372 0.00628 Eigenvalues --- 0.00837 0.00953 0.01136 0.01288 0.01656 Eigenvalues --- 0.01694 0.01824 0.01951 0.02045 0.02049 Eigenvalues --- 0.02098 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02238 0.02245 0.02249 0.02260 0.02410 Eigenvalues --- 0.02447 0.02624 0.03492 0.04430 0.04708 Eigenvalues --- 0.04984 0.05206 0.05304 0.05470 0.05614 Eigenvalues --- 0.05631 0.05940 0.06531 0.06935 0.07051 Eigenvalues --- 0.07609 0.07971 0.08605 0.09751 0.12618 Eigenvalues --- 0.14947 0.15694 0.15896 0.15934 0.15977 Eigenvalues --- 0.15993 0.15998 0.16002 0.16008 0.16015 Eigenvalues --- 0.16025 0.16106 0.16154 0.16508 0.16909 Eigenvalues --- 0.19264 0.19842 0.20155 0.21873 0.22083 Eigenvalues --- 0.22531 0.22911 0.23372 0.23813 0.23971 Eigenvalues --- 0.24224 0.24617 0.24872 0.24987 0.25055 Eigenvalues --- 0.25077 0.25423 0.25851 0.25925 0.28361 Eigenvalues --- 0.29459 0.29933 0.30988 0.31693 0.32273 Eigenvalues --- 0.33257 0.33701 0.34447 0.34535 0.34556 Eigenvalues --- 0.34610 0.34787 0.34976 0.35241 0.35400 Eigenvalues --- 0.35436 0.35473 0.35491 0.35532 0.35694 Eigenvalues --- 0.35945 0.36118 0.36275 0.36883 0.38627 Eigenvalues --- 0.40521 0.41510 0.41897 0.42384 0.43078 Eigenvalues --- 0.43742 0.44701 0.45308 0.45739 0.45914 Eigenvalues --- 0.46350 0.46681 0.47059 0.47191 0.47723 Eigenvalues --- 0.48002 0.48809 0.49792 0.51524 0.52386 Eigenvalues --- 0.52857 0.53874 0.55126 0.55394 0.59823 Eigenvalues --- 0.63467 0.69125 1.22558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.29481870D-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= 1.72290698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000344 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 -0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24900 0.00000 0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13530 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03443 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80026 0.00000 0.00000 -0.00000 -0.00000 2.80026 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 -0.00000 0.00000 -0.00000 -0.00000 1.66265 D18 -0.47384 -0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27621 0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23785 D38 -2.92631 0.00000 0.00000 -0.00000 -0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10352 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 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 0.000003 0.000004 YES Predicted change in Energy=-1.636321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889985 8.119653 6.736501 2 9 0 -1.797676 10.945874 2.997544 3 9 0 2.390512 9.338959 -0.058561 4 8 0 1.183787 8.321251 4.467299 5 7 0 1.089592 11.288348 4.951493 6 7 0 2.380305 11.056159 5.306929 7 7 0 2.207938 12.979248 4.100043 8 7 0 -0.464176 7.306556 6.529532 9 7 0 3.547505 3.961793 12.095195 10 6 0 2.998401 12.101599 4.772857 11 6 0 1.013070 12.426444 4.230392 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132836 4.226555 14 6 0 -1.258606 8.306154 4.409906 15 6 0 -1.273470 7.082552 3.494816 16 6 0 -1.413322 7.884818 5.841464 17 6 0 -2.156256 7.391117 8.101589 18 6 0 -0.861792 7.022199 7.818943 19 6 0 2.795906 4.484093 11.367616 20 6 0 0.073527 6.373561 8.739149 21 6 0 -0.236117 6.214710 10.099587 22 6 0 0.649544 5.596023 10.963730 23 6 0 1.879979 5.119885 10.482092 24 6 0 2.202345 5.275835 9.125381 25 6 0 1.306842 5.895403 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246869 1.991606 28 6 0 1.344326 9.730053 0.695736 29 6 0 0.411942 10.598506 0.148764 30 6 0 -0.658590 10.996627 0.942510 31 6 0 -0.756393 10.512124 2.236405 32 1 0 4.065636 12.236327 4.884281 33 1 0 0.076015 12.806614 3.845961 34 1 0 1.023090 7.875890 5.318509 35 1 0 -2.099671 8.957344 4.151950 36 1 0 -2.712866 7.262609 9.018678 37 1 0 -1.176798 6.588302 10.491737 38 1 0 0.400918 5.480830 12.013242 39 1 0 3.152181 4.908317 8.751785 40 1 0 1.554220 6.010516 7.220108 41 1 0 1.994663 8.573245 2.384645 42 1 0 0.525785 10.954943 -0.868325 43 1 0 -1.413908 11.680524 0.572680 44 1 0 -0.909041 10.855426 5.176014 45 1 0 0.183117 9.947466 6.234661 46 1 0 -0.412208 6.443208 3.702364 47 1 0 -2.183657 6.497907 3.645908 48 1 0 -1.231980 7.385323 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503074 5.531108 3.007820 0.000000 6 N 6.200217 4.775034 5.633593 3.101025 1.358744 7 N 7.520332 4.625479 5.529830 4.783377 2.198819 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653680 13.340402 9.098177 10.523888 10 C 7.374611 5.243071 5.598599 4.204429 2.082508 11 C 6.329523 3.407682 5.461230 4.115565 1.349483 12 C 3.972567 2.951950 5.859014 2.424748 1.445802 13 C 4.000722 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860883 2.443115 3.834167 15 C 3.767920 3.930309 5.580558 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712481 6.230261 9.542287 5.022858 5.970515 18 C 2.547480 6.286255 8.831757 4.135874 5.498200 19 C 8.184979 11.528821 12.421417 8.058355 9.506631 20 C 3.980181 7.574528 9.568789 4.824405 6.287596 21 C 4.688515 8.675333 10.947515 6.178698 7.348618 22 C 6.063534 9.903026 11.769939 7.065119 8.291152 23 C 6.766138 10.172796 11.365149 6.849173 8.322390 24 C 6.302846 9.257424 10.044361 5.657716 7.403369 25 C 4.991145 7.933572 9.077079 4.512050 6.335768 26 C 5.213995 2.374770 3.628187 2.353366 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598941 28 C 7.550736 4.080285 1.347747 4.029291 4.539234 29 C 7.774683 3.621964 2.354609 4.942811 4.899111 30 C 6.842984 2.350162 3.612067 4.793342 4.383285 31 C 5.525123 1.360788 4.067702 3.679825 3.373706 32 H 8.292068 6.293130 5.969294 4.879216 3.124103 33 H 6.254596 2.773605 5.711990 4.661728 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829527 2.319075 6.167315 3.359339 4.030416 36 H 2.444223 7.117448 10.618473 6.084380 6.870753 37 H 4.402482 8.691195 11.471731 6.698458 7.610603 38 H 6.755548 10.769556 12.828565 8.100749 9.168961 39 H 7.133150 9.698685 9.891053 5.820611 7.707224 40 H 4.943004 7.309105 8.047170 3.613125 5.763506 41 H 6.557757 4.515181 2.590805 2.249104 3.844431 42 H 8.805664 4.510377 2.596985 5.986500 5.856562 43 H 7.269890 2.562607 4.511652 5.762013 5.059181 44 H 3.720714 2.354482 6.370832 3.362179 2.057271 45 H 3.610636 3.924193 6.696830 2.601824 2.065474 46 H 4.260965 4.763433 5.512275 2.580576 5.224089 47 H 3.561000 4.511515 6.535877 3.916496 5.947019 48 H 4.658547 3.647251 4.817550 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888020 12.125650 7.632668 0.000000 10 C 1.326734 1.359330 6.169910 10.962417 0.000000 11 C 2.214936 1.322986 5.803581 11.829150 2.083586 12 C 2.448772 3.601917 3.330255 10.002440 3.475296 13 C 3.204421 4.409229 2.984910 10.042166 4.215346 14 C 4.648532 5.826727 2.474496 10.051659 5.714828 15 C 5.694153 6.874411 3.148752 10.341541 6.713651 16 C 4.973402 6.488396 1.307174 8.894328 6.195681 17 C 6.467073 8.141607 2.311200 7.761574 7.735605 18 C 5.752759 7.664195 1.378963 6.862530 7.069656 19 C 8.949676 11.195132 6.480855 1.169218 10.077611 20 C 6.247246 8.349378 2.458050 5.398907 7.556242 21 C 7.297592 9.366264 3.740245 4.834654 8.572725 22 C 8.050343 10.200530 4.881435 3.514128 9.282595 23 C 7.891260 10.129546 5.089138 2.593052 9.087935 24 C 6.929963 9.197642 4.239409 3.515104 8.134447 25 C 6.046825 8.269182 2.855915 4.836669 7.321651 26 C 3.633942 4.128087 4.444446 11.403099 4.241440 27 C 3.944152 4.393807 5.222555 11.632763 4.354670 28 C 4.908657 4.784600 6.570936 12.964355 4.998311 29 C 5.539906 4.950367 7.233168 14.021231 5.507385 30 C 5.318513 4.702954 6.698451 13.840611 5.409816 31 C 4.423004 4.283352 5.365818 12.594686 4.801927 32 H 2.100422 2.148954 6.894106 10.987886 1.081461 33 H 3.241646 2.153939 6.143615 12.583003 3.145874 34 H 3.457784 5.378920 2.000670 8.222913 4.696403 35 H 5.080274 5.893548 3.324582 10.951770 6.021811 36 H 7.355847 9.004845 3.354755 7.717033 8.605893 37 H 7.713428 9.651652 4.089351 5.638144 8.974092 38 H 8.942980 11.050354 5.844034 3.495025 10.149122 39 H 7.089343 9.363238 4.875243 3.497224 8.221851 40 H 5.459046 7.663248 2.496104 5.651276 6.721308 41 H 3.854002 4.732963 4.983020 10.861473 4.377252 42 H 6.448508 5.622466 8.307770 15.036216 6.265109 43 H 6.099098 5.219841 7.451019 14.729657 6.106330 44 H 3.298064 3.922230 3.824186 10.735830 4.121115 45 H 2.630118 4.224713 2.735022 9.027361 3.834448 46 H 5.626018 7.052881 2.956510 9.606058 6.692952 47 H 6.660810 7.842201 3.453377 10.519911 7.715251 48 H 5.891704 6.772221 4.156458 11.299701 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429819 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500273 2.483938 17 C 7.098261 4.665248 4.789988 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825867 8.916107 8.950536 8.913862 9.235410 20 C 7.605854 5.292485 5.289367 4.924616 5.460779 21 C 8.636756 6.387334 6.564553 6.147528 6.741829 22 C 9.598158 7.465667 7.632218 7.344281 7.854453 23 C 9.655107 7.626738 7.652585 7.541517 7.913175 24 C 8.746799 6.739029 6.594037 6.587619 6.859212 25 C 7.684874 5.525038 5.328493 5.224148 5.555847 26 C 3.250385 2.522427 1.519427 2.531618 3.013639 27 C 3.895527 3.607929 2.533544 3.604942 3.644313 28 C 4.458032 4.743728 3.805638 4.753715 4.658001 29 C 4.512471 5.090792 4.347780 5.118880 5.137958 30 C 3.955880 4.385548 3.843104 4.429616 4.712996 31 C 3.282013 3.093900 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112793 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727937 5.891460 34 H 4.678850 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967149 5.605672 5.842033 4.944152 5.711158 37 H 8.836508 6.577312 6.873660 6.320315 7.015023 38 H 10.449356 8.352247 8.607470 8.279324 8.827949 39 H 9.030007 7.175160 6.921704 7.060613 7.207595 40 H 7.098970 4.990210 4.577620 4.591207 4.798218 41 H 4.383771 3.860813 2.731997 3.841456 3.759700 42 H 5.329135 6.138610 5.431251 6.169267 6.104894 43 H 4.452581 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173276 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734396 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463670 4.229689 0.000000 21 C 4.722995 3.010459 2.498969 3.714309 1.404245 22 C 5.977592 4.391666 3.769324 2.450791 2.425927 23 C 6.326620 5.207349 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776041 2.485132 3.715618 1.403577 26 C 3.852261 6.211958 5.754117 10.337651 6.778674 27 C 4.872101 7.234411 6.583382 10.630256 7.426641 28 C 6.122747 8.518883 7.933443 11.979825 8.807807 29 C 6.565251 8.951559 8.558272 12.997383 9.579113 30 C 5.852583 8.154454 7.944980 12.768300 9.093752 31 C 4.508962 6.789748 6.584483 11.503695 7.752558 32 H 7.061927 8.516987 7.751059 10.185430 8.072730 33 H 5.515817 7.240236 7.079797 11.542853 8.082541 34 H 2.491920 4.253091 3.245573 7.158132 3.854795 35 H 2.115620 4.249226 4.327120 9.800127 5.695711 36 H 3.488645 1.080454 2.218926 6.601835 2.938116 37 H 4.833419 2.704932 2.726045 4.580091 2.163560 38 H 6.867421 5.048699 4.643533 2.673253 3.409375 39 H 6.178458 5.896317 4.631487 2.673849 3.409577 40 H 3.770938 4.055946 2.686861 4.590596 2.152148 41 H 4.902846 7.163170 6.332194 9.902369 6.993504 42 H 7.629356 10.017662 9.636414 14.026532 10.653505 43 H 6.493649 8.696814 8.632100 13.639714 9.852286 44 H 3.085715 4.702763 4.656279 9.625822 5.809345 45 H 2.637752 3.936115 3.486971 7.938661 4.365463 46 H 2.766987 4.826325 4.181337 8.537342 5.060632 47 H 2.708764 4.544411 4.408677 9.406182 5.572382 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413052 1.404512 0.000000 24 C 2.788666 2.427599 1.403177 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075179 7.947809 6.724442 27 C 8.782014 9.704687 9.461763 8.220614 7.116988 28 C 10.163063 11.090746 10.831129 9.572626 8.489511 29 C 10.892957 11.918254 11.787625 10.588485 9.427121 30 C 10.339114 11.458735 11.488432 10.386135 9.141882 31 C 8.975973 10.114886 10.198924 9.144990 7.872257 32 H 9.053417 9.629280 9.314308 8.361054 7.699333 33 H 9.091670 10.148113 10.313987 9.439607 8.297576 34 H 5.215729 6.099660 5.915439 4.758488 3.565492 35 H 6.809498 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302636 4.311401 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370150 9.180082 8.803835 7.506901 6.502194 42 H 11.972694 12.989645 12.834084 11.616251 10.474426 43 H 11.046460 12.216911 12.332402 11.280338 10.005756 44 H 6.799312 7.974219 8.296357 7.510663 6.251659 45 H 5.389515 6.443346 6.650230 5.853006 4.671574 46 H 6.403724 7.387319 7.278051 6.132517 4.910838 47 H 6.747080 7.898794 8.071276 7.124261 5.824655 48 H 7.806996 8.905294 8.910975 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026597 5.588457 6.201376 6.276363 33 H 3.343502 4.180233 4.582332 4.319474 3.499389 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066435 36 H 7.256270 8.304995 9.582299 9.978376 9.131672 37 H 8.384833 9.229298 10.591899 11.206379 10.530414 38 H 10.111557 10.739034 12.125670 12.921167 12.414012 39 H 8.165604 8.256188 9.561245 10.672354 10.610103 40 H 5.882665 6.156908 7.513085 8.506371 8.316614 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884755 4.166895 5.139749 5.204252 4.243255 45 H 3.452382 4.429401 5.663513 6.124896 5.460410 46 H 3.367295 3.678298 4.788379 5.529358 5.330209 47 H 4.012335 4.694847 5.621116 5.981810 5.465590 48 H 2.673332 3.130684 3.898245 4.278014 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923741 4.161780 0.000000 34 H 4.428956 5.334702 5.232340 0.000000 35 H 2.809101 7.021329 4.432169 3.504574 0.000000 36 H 7.770866 9.369055 8.079037 5.293839 5.189718 37 H 9.150062 9.530314 9.187126 5.767121 6.830590 38 H 11.056212 10.482795 10.976209 7.137427 8.952040 39 H 9.440857 8.336169 9.793519 5.012675 8.070630 40 H 7.102162 7.108025 7.730259 2.716210 5.607879 41 H 3.368908 4.894414 4.872174 3.168251 4.475989 42 H 3.388129 6.874952 5.084828 6.928549 6.007211 43 H 2.136695 6.994585 3.768597 6.552640 4.549413 44 H 2.963521 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338614 7.416754 6.383723 2.593181 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169657 7.585861 5.750036 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673094 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796938 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928780 10.237819 7.437205 5.490289 42 H 11.039702 12.288912 13.997010 11.662168 9.535606 43 H 9.619779 11.152339 13.138351 11.558967 9.227517 44 H 5.561311 6.821801 8.794883 8.040384 5.806817 45 H 4.831761 5.590711 7.306865 6.367439 4.283761 46 H 5.850438 6.833830 8.405834 6.368471 4.053219 47 H 5.452658 6.920066 8.816278 7.554333 5.194630 48 H 6.739177 8.085937 9.891295 8.070152 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629426 6.213104 4.703866 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473683 6.490515 6.182864 4.678264 4.364260 47 H 4.832822 6.898155 6.074271 4.791016 4.919625 48 H 3.438905 5.178076 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696895 0.0645943 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 3124.7384412627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000002 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3035 1533. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000815 0.000000121 0.000001869 2 9 -0.000001135 0.000000478 0.000001438 3 9 -0.000002955 0.000000289 -0.000001047 4 8 -0.000000556 0.000000015 -0.000000527 5 7 -0.000000145 -0.000000497 0.000000028 6 7 -0.000000134 -0.000000026 -0.000000942 7 7 0.000000244 -0.000000094 -0.000000484 8 7 0.000000666 -0.000000041 0.000000138 9 7 0.000003159 -0.000000954 -0.000002205 10 6 -0.000000031 0.000000139 -0.000001425 11 6 -0.000000101 -0.000000078 0.000000140 12 6 0.000000141 0.000000153 0.000000265 13 6 -0.000000625 0.000000189 0.000000207 14 6 -0.000000559 0.000000269 0.000000804 15 6 -0.000001254 0.000000357 0.000000751 16 6 -0.000000012 0.000000222 0.000000847 17 6 0.000001187 0.000000065 0.000001245 18 6 0.000000798 0.000000018 0.000000634 19 6 0.000002607 -0.000000642 -0.000001914 20 6 0.000001583 -0.000000293 -0.000000024 21 6 0.000002326 -0.000000441 0.000000353 22 6 0.000002931 -0.000000637 -0.000000512 23 6 0.000002411 -0.000000658 -0.000001103 24 6 0.000001694 -0.000000608 -0.000001054 25 6 0.000001451 -0.000000434 -0.000000815 26 6 -0.000001387 0.000000251 0.000000252 27 6 -0.000001820 0.000000231 -0.000000474 28 6 -0.000002541 0.000000394 -0.000000475 29 6 -0.000002709 0.000000465 0.000000198 30 6 -0.000002171 0.000000508 0.000000724 31 6 -0.000001498 0.000000372 0.000000722 32 1 -0.000000027 -0.000000364 -0.000001728 33 1 -0.000000599 0.000000220 0.000000476 34 1 -0.000000145 -0.000000094 -0.000000397 35 1 -0.000000684 0.000000369 0.000001390 36 1 0.000001881 0.000000004 0.000001473 37 1 0.000002556 -0.000000299 0.000000641 38 1 0.000003276 -0.000000592 -0.000000396 39 1 0.000001388 -0.000000579 -0.000001902 40 1 0.000000702 -0.000000269 -0.000000989 41 1 -0.000001670 0.000000094 -0.000000891 42 1 -0.000003226 0.000000564 0.000000142 43 1 -0.000002353 0.000000638 0.000001257 44 1 0.000000110 0.000000138 0.000000914 45 1 0.000000570 -0.000000062 0.000000232 46 1 -0.000001167 0.000000226 0.000000222 47 1 -0.000001215 0.000000426 0.000001196 48 1 -0.000001776 0.000000447 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000068 Search for a local minimum. Step number 120 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 21 22 23 24 25 26 27 28 29 30 120 DE= 4.55D-13 DEPred=-1.64D-12 R=-2.78D-01 Trust test=-2.78D-01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00173 0.00270 0.00320 0.00372 0.00631 Eigenvalues --- 0.00838 0.00953 0.01136 0.01288 0.01656 Eigenvalues --- 0.01694 0.01824 0.01950 0.02046 0.02049 Eigenvalues --- 0.02099 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02180 0.02201 0.02210 0.02215 0.02231 Eigenvalues --- 0.02238 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02446 0.02623 0.03492 0.04427 0.04703 Eigenvalues --- 0.04980 0.05216 0.05315 0.05475 0.05615 Eigenvalues --- 0.05631 0.05940 0.06496 0.06931 0.07060 Eigenvalues --- 0.07607 0.07967 0.08605 0.09750 0.12619 Eigenvalues --- 0.14955 0.15682 0.15895 0.15933 0.15977 Eigenvalues --- 0.15993 0.15998 0.16002 0.16008 0.16015 Eigenvalues --- 0.16025 0.16107 0.16155 0.16506 0.16909 Eigenvalues --- 0.19269 0.19846 0.20153 0.21894 0.22091 Eigenvalues --- 0.22534 0.22911 0.23357 0.23811 0.23943 Eigenvalues --- 0.24190 0.24606 0.24893 0.24986 0.25058 Eigenvalues --- 0.25082 0.25376 0.25856 0.25951 0.28358 Eigenvalues --- 0.29470 0.29947 0.30981 0.31690 0.32281 Eigenvalues --- 0.33253 0.33757 0.34448 0.34538 0.34558 Eigenvalues --- 0.34612 0.34785 0.34967 0.35241 0.35400 Eigenvalues --- 0.35435 0.35472 0.35491 0.35532 0.35702 Eigenvalues --- 0.35947 0.36114 0.36276 0.36915 0.38655 Eigenvalues --- 0.40544 0.41529 0.41911 0.42379 0.43080 Eigenvalues --- 0.43725 0.44697 0.45316 0.45765 0.45952 Eigenvalues --- 0.46350 0.46682 0.47063 0.47196 0.47718 Eigenvalues --- 0.48004 0.48819 0.49815 0.51550 0.52360 Eigenvalues --- 0.52855 0.53758 0.55205 0.55419 0.60011 Eigenvalues --- 0.63485 0.69097 1.22560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.70257049D-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= 1.73001395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000235 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 -0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 -0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 -0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13530 0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04144 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80026 -0.00000 0.00000 0.00000 0.00000 2.80026 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66265 -0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 -0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82820 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92631 -0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 -0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 -0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.682775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119653 6.736500 2 9 0 -1.797674 10.945877 2.997546 3 9 0 2.390510 9.338955 -0.058562 4 8 0 1.183787 8.321249 4.467299 5 7 0 1.089593 11.288348 4.951493 6 7 0 2.380305 11.056159 5.306927 7 7 0 2.207938 12.979249 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961795 12.095194 10 6 0 2.998402 12.101600 4.772855 11 6 0 1.013070 12.426444 4.230394 12 6 0 0.044739 10.325492 5.218951 13 6 0 0.056100 9.132835 4.226555 14 6 0 -1.258606 8.306154 4.409906 15 6 0 -1.273472 7.082552 3.494815 16 6 0 -1.413322 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795906 4.484095 11.367615 20 6 0 0.073526 6.373561 8.739150 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649544 5.596020 10.963730 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202346 5.275839 9.125382 25 6 0 1.306843 5.895407 8.269761 26 6 0 0.171277 9.633478 2.796608 27 6 0 1.243890 9.246867 1.991606 28 6 0 1.344326 9.730050 0.695735 29 6 0 0.411943 10.598505 0.148765 30 6 0 -0.658588 10.996628 0.942511 31 6 0 -0.756392 10.512124 2.236406 32 1 0 4.065637 12.236327 4.884278 33 1 0 0.076014 12.806615 3.845965 34 1 0 1.023090 7.875888 5.318509 35 1 0 -2.099671 8.957344 4.151950 36 1 0 -2.712868 7.262609 9.018677 37 1 0 -1.176801 6.588296 10.491737 38 1 0 0.400917 5.480825 12.013241 39 1 0 3.152184 4.908324 8.751786 40 1 0 1.554222 6.010522 7.220109 41 1 0 1.994662 8.573241 2.384644 42 1 0 0.525786 10.954942 -0.868325 43 1 0 -1.413905 11.680526 0.572681 44 1 0 -0.909040 10.855425 5.176016 45 1 0 0.183119 9.947465 6.234662 46 1 0 -0.412210 6.443208 3.702364 47 1 0 -2.183658 6.497908 3.645908 48 1 0 -1.231981 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503071 5.531110 3.007821 0.000000 6 N 6.200219 4.775030 5.633594 3.101026 1.358744 7 N 7.520333 4.625476 5.529835 4.783380 2.198820 8 N 2.566809 5.243834 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340400 9.098175 10.523885 10 C 7.374612 5.243068 5.598601 4.204431 2.082509 11 C 6.329523 3.407679 5.461235 4.115567 1.349483 12 C 3.972567 2.951949 5.859015 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930311 5.580556 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230262 9.542287 5.022859 5.970515 18 C 2.547479 6.286254 8.831757 4.135874 5.498200 19 C 8.184978 11.528819 12.421414 8.058352 9.506628 20 C 3.980181 7.574528 9.568789 4.824405 6.287596 21 C 4.688516 8.675333 10.947516 6.178699 7.348619 22 C 6.063535 9.903026 11.769938 7.065119 8.291153 23 C 6.766138 10.172794 11.365147 6.849171 8.322389 24 C 6.302846 9.257422 10.044359 5.657713 7.403366 25 C 4.991145 7.933570 9.077077 4.512048 6.335764 26 C 5.213995 2.374770 3.628187 2.353366 2.868000 27 C 6.393243 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774683 3.621964 2.354609 4.942811 4.899112 30 C 6.842984 2.350162 3.612067 4.793342 4.383284 31 C 5.525124 1.360788 4.067702 3.679825 3.373704 32 H 8.292070 6.293126 5.969295 4.879217 3.124103 33 H 6.254595 2.773602 5.711996 4.661730 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432783 35 H 2.829527 2.319076 6.167315 3.359339 4.030415 36 H 2.444223 7.117448 10.618472 6.084380 6.870754 37 H 4.402483 8.691197 11.471733 6.698460 7.610607 38 H 6.755549 10.769557 12.828565 8.100749 9.168963 39 H 7.133149 9.698681 9.891050 5.820608 7.707218 40 H 4.943004 7.309102 8.047167 3.613121 5.763500 41 H 6.557757 4.515181 2.590805 2.249104 3.844434 42 H 8.805664 4.510377 2.596984 5.986500 5.856562 43 H 7.269890 2.562607 4.511652 5.762013 5.059180 44 H 3.720713 2.354482 6.370834 3.362179 2.057271 45 H 3.610638 3.924192 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512273 2.580576 5.224090 47 H 3.560999 4.511516 6.535875 3.916496 5.947019 48 H 4.658546 3.647252 4.817548 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862650 6.724735 0.000000 9 N 9.888019 12.125648 7.632667 0.000000 10 C 1.326734 1.359330 6.169911 10.962416 0.000000 11 C 2.214935 1.322987 5.803581 11.829147 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648533 5.826728 2.474496 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341540 6.713652 16 C 4.973404 6.488397 1.307174 8.894328 6.195682 17 C 6.467076 8.141608 2.311201 7.761575 7.735608 18 C 5.752761 7.664196 1.378963 6.862530 7.069658 19 C 8.949675 11.195130 6.480854 1.169218 10.077611 20 C 6.247248 8.349379 2.458050 5.398906 7.556244 21 C 7.297597 9.366267 3.740245 4.834654 8.572730 22 C 8.050346 10.200532 4.881435 3.514127 9.282598 23 C 7.891260 10.129545 5.089138 2.593052 9.087936 24 C 6.929961 9.197640 4.239409 3.515103 8.134445 25 C 6.046823 8.269180 2.855915 4.836668 7.321650 26 C 3.633941 4.128088 4.444445 11.403096 4.241439 27 C 3.944152 4.393811 5.222555 11.632760 4.354671 28 C 4.908657 4.784604 6.570936 12.964352 4.998312 29 C 5.539905 4.950368 7.233168 14.021228 5.507384 30 C 5.318510 4.702953 6.698450 13.840608 5.409813 31 C 4.423002 4.283351 5.365817 12.594683 4.801925 32 H 2.100422 2.148954 6.894107 10.987886 1.081461 33 H 3.241646 2.153940 6.143614 12.582999 3.145874 34 H 3.457787 5.378923 2.000670 8.222911 4.696406 35 H 5.080274 5.893548 3.324582 10.951769 6.021811 36 H 7.355849 9.004846 3.354755 7.717034 8.605895 37 H 7.713434 9.651657 4.089352 5.638143 8.974099 38 H 8.942984 11.050357 5.844035 3.495024 10.149127 39 H 7.089339 9.363233 4.875243 3.497223 8.221846 40 H 5.459041 7.663244 2.496103 5.651276 6.721304 41 H 3.854004 4.732968 4.983019 10.861470 4.377255 42 H 6.448506 5.622467 8.307770 15.036213 6.265107 43 H 6.099095 5.219838 7.451018 14.729654 6.106326 44 H 3.298064 3.922231 3.824183 10.735826 4.121115 45 H 2.630118 4.224713 2.735021 9.027357 3.834448 46 H 5.626019 7.052883 2.956510 9.606058 6.692953 47 H 6.660811 7.842202 3.453378 10.519912 7.715252 48 H 5.891704 6.772222 4.156458 11.299700 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429821 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910387 2.514891 1.500274 2.483938 17 C 7.098261 4.665249 4.789989 3.907889 4.700732 18 C 6.752678 4.300407 4.266446 3.664361 4.344100 19 C 10.825864 8.916104 8.950534 8.913862 9.235409 20 C 7.605854 5.292484 5.289367 4.924616 5.460779 21 C 8.636757 6.387334 6.564554 6.147529 6.741830 22 C 9.598159 7.465666 7.632218 7.344282 7.854454 23 C 9.655105 7.626736 7.652584 7.541517 7.913175 24 C 8.746796 6.739025 6.594034 6.587618 6.859213 25 C 7.684871 5.525034 5.328491 5.224147 5.555848 26 C 3.250387 2.522428 1.519427 2.531617 3.013638 27 C 3.895531 3.607929 2.533545 3.604941 3.644311 28 C 4.458036 4.743729 3.805638 4.753714 4.657999 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282012 3.093900 2.554071 3.137296 3.689571 32 H 3.127598 4.464405 5.112793 6.634671 7.549707 33 H 1.081845 2.835849 3.693495 4.727937 5.891461 34 H 4.678852 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967149 5.605672 5.842034 4.944152 5.711158 37 H 8.836511 6.577315 6.873662 6.320317 7.015023 38 H 10.449357 8.352247 8.607471 8.279324 8.827949 39 H 9.030002 7.175155 6.921701 7.060612 7.207595 40 H 7.098964 4.990204 4.577616 4.591206 4.798219 41 H 4.383776 3.860814 2.731997 3.841455 3.759698 42 H 5.329137 6.138611 5.431250 6.169267 6.104893 43 H 4.452580 5.054858 4.690676 5.112220 5.449767 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846438 4.223285 46 H 6.173278 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579112 30 C 5.852583 8.154454 7.944980 12.768297 9.093751 31 C 4.508962 6.789749 6.584483 11.503692 7.752557 32 H 7.061928 8.516990 7.751062 10.185430 8.072733 33 H 5.515816 7.240234 7.079796 11.542849 8.082539 34 H 2.491920 4.253092 3.245573 7.158130 3.854795 35 H 2.115619 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704934 2.726046 4.580090 2.163560 38 H 6.867421 5.048701 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017662 9.636414 14.026530 10.653504 43 H 6.493649 8.696814 8.632100 13.639712 9.852286 44 H 3.085713 4.702761 4.656277 9.625818 5.809342 45 H 2.637753 3.936117 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181338 8.537342 5.060633 47 H 2.708764 4.544410 4.408677 9.406182 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116986 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488430 10.386132 9.141880 31 C 8.975973 10.114886 10.198923 9.144988 7.872255 32 H 9.053422 9.629284 9.314309 8.361053 7.699332 33 H 9.091670 10.148113 10.313985 9.439603 8.297573 34 H 5.215730 6.099660 5.915437 4.758485 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370150 9.180082 8.803833 7.506899 6.502192 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216911 12.332400 11.280336 10.005754 44 H 6.799311 7.974218 8.296353 7.510658 6.251654 45 H 5.389516 6.443346 6.650227 5.853001 4.671569 46 H 6.403725 7.387319 7.278051 6.132518 4.910840 47 H 6.747080 7.898794 8.071277 7.124263 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128277 5.026597 5.588456 6.201373 6.276359 33 H 3.343504 4.180238 4.582337 4.319478 3.499392 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991279 4.940001 5.002710 4.066435 36 H 7.256270 8.304995 9.582299 9.978376 9.131671 37 H 8.384835 9.229300 10.591901 11.206381 10.530416 38 H 10.111557 10.739034 12.125670 12.921168 12.414012 39 H 8.165600 8.256184 9.561242 10.672350 10.610099 40 H 5.882661 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166897 5.139751 5.204254 4.243257 45 H 3.452382 4.429401 5.663513 6.124897 5.460410 46 H 3.367295 3.678296 4.788378 5.529357 5.330209 47 H 4.012335 4.694845 5.621115 5.981810 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765072 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334705 5.232342 0.000000 35 H 2.809101 7.021328 4.432169 3.504575 0.000000 36 H 7.770866 9.369058 8.079035 5.293839 5.189718 37 H 9.150064 9.530321 9.187128 5.767123 6.830592 38 H 11.056213 10.482800 10.976209 7.137427 8.952040 39 H 9.440854 8.336165 9.793513 5.012671 8.070628 40 H 7.102158 7.108021 7.730254 2.716206 5.607878 41 H 3.368908 4.894416 4.872179 3.168251 4.475988 42 H 3.388129 6.874949 5.084832 6.928549 6.007210 43 H 2.136695 6.994580 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704931 3.727209 2.415847 3.244866 46 H 4.338614 7.416756 6.383724 2.593180 3.061133 47 H 4.487507 8.574188 6.704172 3.870356 2.512361 48 H 3.169658 7.585860 5.750037 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673096 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490286 42 H 11.039701 12.288914 13.997010 11.662165 9.535603 43 H 9.619779 11.152341 13.138352 11.558964 9.227514 44 H 5.561310 6.821802 8.794882 8.040378 5.806811 45 H 4.831762 5.590715 7.306865 6.367433 4.283754 46 H 5.850439 6.833831 8.405833 6.368472 4.053221 47 H 5.452658 6.920066 8.816278 7.554335 5.194632 48 H 6.739177 8.085938 9.891295 8.070153 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629428 6.213106 4.703868 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473681 6.490514 6.182864 4.678263 4.364260 47 H 4.832820 6.898154 6.074271 4.791016 4.919626 48 H 3.438904 5.178075 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696895 0.0645943 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 3124.7384487075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3107 1679. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 2 cycles NFock= 2 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 0.000000865 0.000000117 0.000001871 2 9 -0.000001153 0.000000471 0.000001421 3 9 -0.000002971 0.000000308 -0.000001033 4 8 -0.000000537 0.000000015 -0.000000540 5 7 0.000000013 -0.000000032 -0.000000125 6 7 0.000000296 -0.000000284 -0.000000870 7 7 -0.000000233 -0.000000255 -0.000000506 8 7 0.000000821 -0.000000071 0.000000184 9 7 0.000003091 -0.000000895 -0.000002250 10 6 -0.000000069 -0.000000083 -0.000001200 11 6 -0.000000341 0.000000148 -0.000000124 12 6 0.000000086 0.000000072 0.000000298 13 6 -0.000000598 0.000000146 0.000000236 14 6 -0.000000518 0.000000246 0.000000825 15 6 -0.000001243 0.000000349 0.000000740 16 6 -0.000000243 0.000000281 0.000000836 17 6 0.000001276 0.000000094 0.000001087 18 6 0.000000683 -0.000000056 0.000000811 19 6 0.000002878 -0.000000855 -0.000001711 20 6 0.000001572 -0.000000256 -0.000000032 21 6 0.000002295 -0.000000419 0.000000320 22 6 0.000002867 -0.000000591 -0.000000551 23 6 0.000002323 -0.000000590 -0.000001130 24 6 0.000001688 -0.000000587 -0.000001123 25 6 0.000001472 -0.000000433 -0.000000875 26 6 -0.000001361 0.000000260 0.000000218 27 6 -0.000001779 0.000000212 -0.000000463 28 6 -0.000002502 0.000000353 -0.000000496 29 6 -0.000002694 0.000000468 0.000000187 30 6 -0.000002190 0.000000522 0.000000736 31 6 -0.000001558 0.000000447 0.000000733 32 1 0.000000069 -0.000000369 -0.000001680 33 1 -0.000000471 0.000000185 0.000000533 34 1 -0.000000183 -0.000000069 -0.000000390 35 1 -0.000000677 0.000000392 0.000001378 36 1 0.000001901 -0.000000009 0.000001499 37 1 0.000002536 -0.000000288 0.000000612 38 1 0.000003266 -0.000000600 -0.000000354 39 1 0.000001416 -0.000000591 -0.000001917 40 1 0.000000685 -0.000000274 -0.000000970 41 1 -0.000001685 0.000000107 -0.000000902 42 1 -0.000003225 0.000000560 0.000000131 43 1 -0.000002356 0.000000632 0.000001263 44 1 0.000000060 0.000000174 0.000000892 45 1 0.000000584 -0.000000077 0.000000248 46 1 -0.000001165 0.000000235 0.000000228 47 1 -0.000001218 0.000000436 0.000001205 48 1 -0.000001775 0.000000453 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000046 Search for a local minimum. Step number 121 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 22 23 24 25 26 27 28 29 30 121 DE= -6.28D-11 DEPred=-1.68D-12 R= 3.73D+01 Trust test= 3.73D+01 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00175 0.00270 0.00319 0.00372 0.00628 Eigenvalues --- 0.00837 0.00956 0.01136 0.01288 0.01655 Eigenvalues --- 0.01694 0.01824 0.01952 0.02046 0.02050 Eigenvalues --- 0.02099 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02201 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02448 0.02622 0.03494 0.04425 0.04703 Eigenvalues --- 0.04979 0.05220 0.05322 0.05475 0.05615 Eigenvalues --- 0.05631 0.05939 0.06502 0.06930 0.07054 Eigenvalues --- 0.07610 0.07968 0.08603 0.09750 0.12618 Eigenvalues --- 0.14960 0.15658 0.15898 0.15926 0.15977 Eigenvalues --- 0.15994 0.15999 0.16002 0.16010 0.16014 Eigenvalues --- 0.16027 0.16108 0.16157 0.16514 0.16921 Eigenvalues --- 0.19260 0.19856 0.20116 0.21889 0.22089 Eigenvalues --- 0.22532 0.22912 0.23364 0.23812 0.23961 Eigenvalues --- 0.24214 0.24615 0.24885 0.24992 0.25059 Eigenvalues --- 0.25080 0.25326 0.25851 0.25938 0.28384 Eigenvalues --- 0.29466 0.29944 0.30959 0.31697 0.32260 Eigenvalues --- 0.33219 0.33804 0.34449 0.34539 0.34562 Eigenvalues --- 0.34613 0.34793 0.34985 0.35242 0.35399 Eigenvalues --- 0.35434 0.35470 0.35491 0.35531 0.35693 Eigenvalues --- 0.35950 0.36117 0.36255 0.36925 0.38671 Eigenvalues --- 0.40534 0.41545 0.41925 0.42368 0.43086 Eigenvalues --- 0.43712 0.44714 0.45329 0.45744 0.45953 Eigenvalues --- 0.46377 0.46682 0.47073 0.47203 0.47725 Eigenvalues --- 0.48008 0.48824 0.49836 0.51544 0.52373 Eigenvalues --- 0.52866 0.53849 0.55209 0.55435 0.60053 Eigenvalues --- 0.63564 0.69015 1.22570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.32413670D-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= 1.74776330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000207 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 -0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96463 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 -0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80026 0.00000 0.00000 -0.00000 -0.00000 2.80025 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 -0.00000 0.00000 -0.00000 -0.00000 1.66264 D18 -0.47384 0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82820 D33 -2.95486 0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23785 D38 -2.92631 0.00000 0.00000 -0.00000 -0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 -0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85404 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.661993D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889985 8.119656 6.736502 2 9 0 -1.797676 10.945875 2.997543 3 9 0 2.390512 9.338957 -0.058561 4 8 0 1.183787 8.321251 4.467300 5 7 0 1.089592 11.288348 4.951494 6 7 0 2.380304 11.056159 5.306931 7 7 0 2.207939 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961794 12.095192 10 6 0 2.998401 12.101599 4.772859 11 6 0 1.013071 12.426443 4.230393 12 6 0 0.044737 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409905 15 6 0 -1.273470 7.082551 3.494816 16 6 0 -1.413323 7.884819 5.841464 17 6 0 -2.156257 7.391120 8.101590 18 6 0 -0.861794 7.022200 7.818944 19 6 0 2.795907 4.484093 11.367613 20 6 0 0.073526 6.373561 8.739150 21 6 0 -0.236118 6.214708 10.099588 22 6 0 0.649545 5.596020 10.963729 23 6 0 1.879980 5.119885 10.482091 24 6 0 2.202346 5.275838 9.125381 25 6 0 1.306842 5.895405 8.269760 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243891 9.246868 1.991606 28 6 0 1.344327 9.730052 0.695736 29 6 0 0.411943 10.598505 0.148764 30 6 0 -0.658589 10.996627 0.942509 31 6 0 -0.756393 10.512123 2.236404 32 1 0 4.065636 12.236326 4.884283 33 1 0 0.076016 12.806614 3.845961 34 1 0 1.023089 7.875890 5.318509 35 1 0 -2.099672 8.957343 4.151949 36 1 0 -2.712867 7.262614 9.018679 37 1 0 -1.176799 6.588297 10.491738 38 1 0 0.400919 5.480826 12.013241 39 1 0 3.152183 4.908321 8.751784 40 1 0 1.554220 6.010520 7.220108 41 1 0 1.994663 8.573243 2.384645 42 1 0 0.525786 10.954942 -0.868325 43 1 0 -1.413906 11.680524 0.572679 44 1 0 -0.909041 10.855426 5.176014 45 1 0 0.183116 9.947466 6.234662 46 1 0 -0.412209 6.443208 3.702365 47 1 0 -2.183657 6.497907 3.645908 48 1 0 -1.231979 7.385322 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812531 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235323 4.793258 0.000000 5 N 5.391093 3.503074 5.531109 3.007820 0.000000 6 N 6.200215 4.775034 5.633595 3.101025 1.358744 7 N 7.520330 4.625480 5.529831 4.783377 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653678 13.340398 9.098174 10.523885 10 C 7.374608 5.243072 5.598601 4.204429 2.082508 11 C 6.329521 3.407682 5.461230 4.115565 1.349483 12 C 3.972565 2.951950 5.859014 2.424748 1.445802 13 C 4.000722 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860883 2.443115 3.834167 15 C 3.767921 3.930310 5.580558 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230261 9.542287 5.022858 5.970513 18 C 2.547479 6.286255 8.831758 4.135874 5.498199 19 C 8.184979 11.528820 12.421413 8.058352 9.506628 20 C 3.980181 7.574529 9.568789 4.824404 6.287595 21 C 4.688516 8.675335 10.947516 6.178699 7.348619 22 C 6.063535 9.903028 11.769938 7.065118 8.291153 23 C 6.766139 10.172795 11.365146 6.849171 8.322389 24 C 6.302846 9.257423 10.044358 5.657713 7.403366 25 C 4.991145 7.933571 9.077077 4.512048 6.335765 26 C 5.213995 2.374770 3.628187 2.353366 2.868001 27 C 6.393243 3.626246 2.350831 2.643754 3.598941 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774683 3.621964 2.354609 4.942811 4.899112 30 C 6.842984 2.350162 3.612067 4.793342 4.383285 31 C 5.525123 1.360788 4.067702 3.679825 3.373706 32 H 8.292065 6.293130 5.969296 4.879216 3.124103 33 H 6.254595 2.773605 5.711990 4.661728 2.134168 34 H 4.169205 4.771625 5.737883 0.974027 3.432782 35 H 2.829528 2.319075 6.167315 3.359339 4.030416 36 H 2.444223 7.117447 10.618472 6.084379 6.870751 37 H 4.402484 8.691198 11.471733 6.698459 7.610605 38 H 6.755550 10.769558 12.828564 8.100749 9.168962 39 H 7.133149 9.698682 9.891049 5.820608 7.707219 40 H 4.943004 7.309103 8.047167 3.613122 5.763502 41 H 6.557757 4.515181 2.590805 2.249104 3.844432 42 H 8.805664 4.510377 2.596984 5.986500 5.856563 43 H 7.269890 2.562607 4.511652 5.762013 5.059182 44 H 3.720712 2.354482 6.370832 3.362179 2.057271 45 H 3.610634 3.924193 6.696830 2.601824 2.065474 46 H 4.260967 4.763434 5.512275 2.580576 5.224089 47 H 3.561002 4.511516 6.535877 3.916496 5.947019 48 H 4.658548 3.647252 4.817550 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125646 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214936 1.322986 5.803581 11.829147 2.083586 12 C 2.448772 3.601917 3.330255 10.002438 3.475296 13 C 3.204421 4.409229 2.984910 10.042163 4.215346 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694153 6.874411 3.148752 10.341538 6.713652 16 C 4.973402 6.488396 1.307174 8.894328 6.195681 17 C 6.467071 8.141606 2.311201 7.761576 7.735604 18 C 5.752758 7.664195 1.378963 6.862530 7.069656 19 C 8.949673 11.195129 6.480854 1.169218 10.077608 20 C 6.247245 8.349378 2.458050 5.398906 7.556241 21 C 7.297593 9.366265 3.740246 4.834653 8.572726 22 C 8.050342 10.200530 4.881435 3.514127 9.282594 23 C 7.891258 10.129544 5.089138 2.593051 9.087933 24 C 6.929960 9.197639 4.239409 3.515103 8.134443 25 C 6.046822 8.269179 2.855915 4.836668 7.321648 26 C 3.633943 4.128087 4.444446 11.403096 4.241441 27 C 3.944153 4.393808 5.222555 11.632760 4.354671 28 C 4.908658 4.784601 6.570936 12.964351 4.998313 29 C 5.539907 4.950368 7.233168 14.021228 5.507387 30 C 5.318513 4.702955 6.698451 13.840609 5.409816 31 C 4.423005 4.283353 5.365818 12.594684 4.801928 32 H 2.100421 2.148954 6.894105 10.987881 1.081461 33 H 3.241646 2.153940 6.143615 12.583001 3.145874 34 H 3.457785 5.378921 2.000669 8.222911 4.696404 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355844 9.004843 3.354755 7.717035 8.605890 37 H 7.713430 9.651655 4.089352 5.638143 8.974095 38 H 8.942980 11.050354 5.844035 3.495024 10.149122 39 H 7.089338 9.363233 4.875242 3.497224 8.221845 40 H 5.459041 7.663243 2.496103 5.651276 6.721304 41 H 3.854003 4.732964 4.983019 10.861469 4.377253 42 H 6.448509 5.622467 8.307770 15.036213 6.265110 43 H 6.099098 5.219842 7.451019 14.729654 6.106330 44 H 3.298064 3.922231 3.824186 10.735829 4.121115 45 H 2.630118 4.224713 2.735021 9.027359 3.834448 46 H 5.626018 7.052881 2.956509 9.606055 6.692952 47 H 6.660810 7.842201 3.453377 10.519910 7.715251 48 H 5.891705 6.772222 4.156457 11.299698 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910387 2.514891 1.500274 2.483938 17 C 7.098260 4.665247 4.789988 3.907889 4.700733 18 C 6.752678 4.300408 4.266447 3.664361 4.344100 19 C 10.825865 8.916106 8.950534 8.913861 9.235408 20 C 7.605854 5.292485 5.289368 4.924616 5.460779 21 C 8.636757 6.387335 6.564554 6.147529 6.741829 22 C 9.598159 7.465667 7.632218 7.344282 7.854453 23 C 9.655105 7.626737 7.652584 7.541517 7.913174 24 C 8.746796 6.739027 6.594035 6.587618 6.859211 25 C 7.684871 5.525036 5.328491 5.224147 5.555846 26 C 3.250386 2.522428 1.519427 2.531618 3.013639 27 C 3.895528 3.607929 2.533545 3.604942 3.644313 28 C 4.458033 4.743728 3.805638 4.753715 4.658001 29 C 4.512472 5.090792 4.347780 5.118880 5.137958 30 C 3.955881 4.385549 3.843105 4.429617 4.712996 31 C 3.282013 3.093901 2.554071 3.137296 3.689571 32 H 3.127599 4.464405 5.112792 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037997 35 H 4.661542 2.758408 2.164188 1.094523 2.151576 36 H 7.967147 5.605670 5.842033 4.944152 5.711159 37 H 8.836511 6.577315 6.873662 6.320318 7.015024 38 H 10.449357 8.352248 8.607471 8.279325 8.827948 39 H 9.030002 7.175157 6.921701 7.060612 7.207593 40 H 7.098965 4.990206 4.577617 4.591205 4.798217 41 H 4.383772 3.860813 2.731997 3.841456 3.759699 42 H 5.329136 6.138611 5.431251 6.169267 6.104894 43 H 4.452581 5.054858 4.690676 5.112221 5.449767 44 H 2.656466 1.091955 2.190955 2.684755 4.146543 45 H 3.294124 1.092576 2.170771 2.846437 4.223284 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606182 5.693313 0.000000 20 C 3.590432 2.532556 1.463671 4.229689 0.000000 21 C 4.722997 3.010461 2.498970 3.714309 1.404245 22 C 5.977593 4.391668 3.769325 2.450790 2.425927 23 C 6.326620 5.207351 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776043 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754118 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630253 7.426641 28 C 6.122748 8.518883 7.933443 11.979822 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579113 30 C 5.852583 8.154454 7.944980 12.768298 9.093752 31 C 4.508963 6.789748 6.584483 11.503693 7.752558 32 H 7.061926 8.516985 7.751058 10.185425 8.072729 33 H 5.515816 7.240235 7.079797 11.542851 8.082541 34 H 2.491920 4.253090 3.245573 7.158130 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080453 2.218926 6.601837 2.938117 37 H 4.833421 2.704934 2.726046 4.580090 2.163560 38 H 6.867422 5.048701 4.643534 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152149 41 H 4.902846 7.163170 6.332194 9.902366 6.993504 42 H 7.629356 10.017662 9.636414 14.026529 10.653505 43 H 6.493649 8.696814 8.632101 13.639712 9.852287 44 H 3.085714 4.702761 4.656279 9.625821 5.809345 45 H 2.637751 3.936114 3.486971 7.938659 4.365463 46 H 2.766987 4.826326 4.181337 8.537339 5.060631 47 H 2.708764 4.544412 4.408677 9.406180 5.572382 48 H 3.437421 5.731247 5.398540 10.210166 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414736 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461761 8.220612 7.116986 28 C 10.163064 11.090745 10.831127 9.572624 8.489509 29 C 10.892959 11.918254 11.787623 10.588483 9.427119 30 C 10.339116 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114887 10.198924 9.144988 7.872255 32 H 9.053417 9.629278 9.314305 8.361050 7.699329 33 H 9.091672 10.148114 10.313986 9.439605 8.297574 34 H 5.215730 6.099660 5.915437 4.758486 3.565490 35 H 6.809500 8.078183 8.404428 7.536303 6.159235 36 H 2.898406 4.226886 5.275140 5.302639 4.311403 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370150 9.180081 8.803832 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046462 12.216912 12.332401 11.280336 10.005755 44 H 6.799314 7.974221 8.296356 7.510661 6.251657 45 H 5.389517 6.443347 6.650229 5.853004 4.671572 46 H 6.403724 7.387317 7.278049 6.132515 4.910837 47 H 6.747080 7.898794 8.071275 7.124261 5.824654 48 H 7.806996 8.905293 8.910973 7.801737 6.526027 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201377 6.276363 33 H 3.343502 4.180233 4.582332 4.319474 3.499390 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066436 36 H 7.256269 8.304995 9.582298 9.978376 9.131671 37 H 8.384836 9.229300 10.591901 11.206381 10.530417 38 H 10.111557 10.739033 12.125670 12.921168 12.414013 39 H 8.165601 8.256184 9.561241 10.672350 10.610100 40 H 5.882662 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148639 1.083733 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884755 4.166896 5.139749 5.204252 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367296 3.678298 4.788380 5.529358 5.330210 47 H 4.012335 4.694847 5.621116 5.981811 5.465590 48 H 2.673332 3.130684 3.898245 4.278014 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765076 0.000000 33 H 2.923741 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432170 3.504574 0.000000 36 H 7.770865 9.369052 8.079035 5.293838 5.189718 37 H 9.150065 9.530315 9.187130 5.767122 6.830593 38 H 11.056214 10.482794 10.976211 7.137427 8.952041 39 H 9.440854 8.336163 9.793515 5.012672 8.070628 40 H 7.102159 7.108019 7.730255 2.716207 5.607878 41 H 3.368908 4.894414 4.872174 3.168251 4.475988 42 H 3.388129 6.874954 5.084828 6.928549 6.007211 43 H 2.136695 6.994586 3.768597 6.552640 4.549413 44 H 2.963521 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338615 7.416754 6.383723 2.593179 3.061133 47 H 4.487507 8.574187 6.704172 3.870355 2.512361 48 H 3.169658 7.585861 5.750037 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232512 0.000000 38 H 4.673097 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300682 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237818 7.437201 5.490286 42 H 11.039701 12.288915 13.997010 11.662164 9.535603 43 H 9.619778 11.152342 13.138353 11.558964 9.227515 44 H 5.561309 6.821804 8.794885 8.040381 5.806814 45 H 4.831759 5.590714 7.306866 6.367436 4.283757 46 H 5.850439 6.833830 8.405832 6.368468 4.053218 47 H 5.452660 6.920067 8.816277 7.554332 5.194629 48 H 6.739178 8.085938 9.891294 8.070150 5.696591 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213104 4.703867 0.000000 45 H 4.471333 7.182260 6.132864 1.771421 0.000000 46 H 3.473683 6.490515 6.182865 4.678264 4.364259 47 H 4.832821 6.898155 6.074271 4.791016 4.919625 48 H 3.438905 5.178076 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696895 0.0645943 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 3124.7384537759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2781 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2582 2464. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 0.000000312 0.000001610 2 9 -0.000001072 0.000000449 0.000001394 3 9 -0.000002929 0.000000287 -0.000001073 4 8 -0.000000600 -0.000000016 -0.000000445 5 7 0.000000084 -0.000000091 -0.000000134 6 7 -0.000000001 -0.000000157 -0.000000918 7 7 -0.000000166 0.000000013 -0.000000642 8 7 0.000000215 0.000000018 0.000000413 9 7 0.000003211 -0.000000986 -0.000002152 10 6 0.000000027 -0.000000198 -0.000001156 11 6 -0.000000346 -0.000000080 0.000000069 12 6 0.000000074 0.000000093 0.000000339 13 6 -0.000000638 0.000000169 0.000000186 14 6 -0.000000639 0.000000273 0.000000886 15 6 -0.000001220 0.000000345 0.000000763 16 6 0.000000398 0.000000036 0.000001027 17 6 0.000001457 -0.000000036 0.000001301 18 6 0.000001467 -0.000000136 0.000000354 19 6 0.000002819 -0.000000804 -0.000001714 20 6 0.000001590 -0.000000275 -0.000000109 21 6 0.000002303 -0.000000327 -0.000000077 22 6 0.000002648 -0.000000517 -0.000000398 23 6 0.000002429 -0.000000643 -0.000001174 24 6 0.000001626 -0.000000486 -0.000001465 25 6 0.000001126 -0.000000309 -0.000000747 26 6 -0.000001349 0.000000270 0.000000181 27 6 -0.000001888 0.000000242 -0.000000379 28 6 -0.000002477 0.000000317 -0.000000416 29 6 -0.000002698 0.000000495 0.000000123 30 6 -0.000002258 0.000000531 0.000000811 31 6 -0.000001511 0.000000356 0.000000817 32 1 0.000000094 -0.000000332 -0.000001714 33 1 -0.000000421 0.000000180 0.000000537 34 1 -0.000000108 -0.000000050 -0.000000474 35 1 -0.000000673 0.000000370 0.000001374 36 1 0.000001756 -0.000000022 0.000001656 37 1 0.000002558 -0.000000313 0.000000657 38 1 0.000003275 -0.000000623 -0.000000278 39 1 0.000001443 -0.000000608 -0.000001881 40 1 0.000000695 -0.000000307 -0.000000816 41 1 -0.000001690 0.000000116 -0.000000916 42 1 -0.000003220 0.000000571 0.000000106 43 1 -0.000002359 0.000000643 0.000001249 44 1 0.000000114 0.000000138 0.000000903 45 1 0.000000566 -0.000000034 0.000000165 46 1 -0.000001212 0.000000256 0.000000208 47 1 -0.000001205 0.000000432 0.000001189 48 1 -0.000001779 0.000000438 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000041 Search for a local minimum. Step number 122 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 23 24 25 26 27 28 29 30 122 Trust test= 0.00D+00 RLast= 9.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00172 0.00268 0.00321 0.00373 0.00631 Eigenvalues --- 0.00838 0.00956 0.01136 0.01289 0.01656 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02099 0.02121 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02201 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02447 0.02622 0.03493 0.04423 0.04703 Eigenvalues --- 0.04980 0.05223 0.05331 0.05476 0.05616 Eigenvalues --- 0.05631 0.05941 0.06502 0.06930 0.07057 Eigenvalues --- 0.07613 0.07961 0.08611 0.09750 0.12618 Eigenvalues --- 0.14960 0.15672 0.15899 0.15926 0.15976 Eigenvalues --- 0.15994 0.16000 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16107 0.16159 0.16509 0.16919 Eigenvalues --- 0.19265 0.19846 0.20129 0.21890 0.22085 Eigenvalues --- 0.22530 0.22915 0.23363 0.23803 0.23979 Eigenvalues --- 0.24213 0.24618 0.24882 0.24994 0.25065 Eigenvalues --- 0.25079 0.25373 0.25839 0.25932 0.28441 Eigenvalues --- 0.29465 0.29948 0.30989 0.31685 0.32272 Eigenvalues --- 0.33267 0.33764 0.34450 0.34539 0.34561 Eigenvalues --- 0.34613 0.34790 0.34986 0.35242 0.35399 Eigenvalues --- 0.35435 0.35478 0.35492 0.35533 0.35711 Eigenvalues --- 0.35948 0.36120 0.36254 0.36905 0.38703 Eigenvalues --- 0.40536 0.41531 0.41938 0.42376 0.43082 Eigenvalues --- 0.43710 0.44753 0.45324 0.45736 0.45937 Eigenvalues --- 0.46371 0.46681 0.47069 0.47214 0.47722 Eigenvalues --- 0.48005 0.48825 0.49783 0.51563 0.52346 Eigenvalues --- 0.52862 0.53788 0.55239 0.55418 0.60119 Eigenvalues --- 0.63453 0.69035 1.22554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.05724306D-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= 1.72191542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000245 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 -0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96463 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04144 -0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 -0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80025 -0.00000 0.00000 0.00000 0.00000 2.80026 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66264 0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82820 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23785 0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92631 -0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85404 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 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=-7.039298D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119651 6.736500 2 9 0 -1.797674 10.945877 2.997546 3 9 0 2.390510 9.338955 -0.058563 4 8 0 1.183787 8.321249 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306929 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961798 12.095194 10 6 0 2.998403 12.101598 4.772857 11 6 0 1.013072 12.426444 4.230394 12 6 0 0.044739 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082553 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156258 7.391115 8.101588 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649543 5.596020 10.963729 23 6 0 1.879980 5.119887 10.482092 24 6 0 2.202347 5.275841 9.125382 25 6 0 1.306844 5.895408 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243889 9.246867 1.991606 28 6 0 1.344325 9.730050 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942511 31 6 0 -0.756392 10.512124 2.236406 32 1 0 4.065638 12.236324 4.884280 33 1 0 0.076016 12.806615 3.845964 34 1 0 1.023090 7.875889 5.318509 35 1 0 -2.099671 8.957345 4.151950 36 1 0 -2.712868 7.262607 9.018676 37 1 0 -1.176802 6.588294 10.491736 38 1 0 0.400916 5.480824 12.013240 39 1 0 3.152185 4.908326 8.751786 40 1 0 1.554223 6.010524 7.220109 41 1 0 1.994661 8.573241 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572681 44 1 0 -0.909040 10.855426 5.176015 45 1 0 0.183118 9.947465 6.234662 46 1 0 -0.412211 6.443208 3.702363 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231982 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391097 3.503072 5.531110 3.007821 0.000000 6 N 6.200219 4.775032 5.633595 3.101025 1.358744 7 N 7.520334 4.625478 5.529835 4.783378 2.198820 8 N 2.566809 5.243834 7.462095 2.828108 4.556212 9 N 9.351186 12.653677 13.340400 9.098175 10.523884 10 C 7.374613 5.243069 5.598602 4.204430 2.082509 11 C 6.329525 3.407680 5.461234 4.115566 1.349483 12 C 3.972568 2.951949 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930310 5.580556 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230262 9.542287 5.022859 5.970516 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421414 8.058352 9.506627 20 C 3.980181 7.574528 9.568788 4.824404 6.287595 21 C 4.688515 8.675334 10.947516 6.178699 7.348619 22 C 6.063535 9.903026 11.769938 7.065119 8.291153 23 C 6.766138 10.172794 11.365147 6.849171 8.322387 24 C 6.302846 9.257422 10.044358 5.657713 7.403364 25 C 4.991145 7.933570 9.077077 4.512047 6.335763 26 C 5.213996 2.374770 3.628187 2.353365 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899112 30 C 6.842985 2.350162 3.612067 4.793342 4.383285 31 C 5.525124 1.360788 4.067702 3.679825 3.373705 32 H 8.292070 6.293127 5.969297 4.879216 3.124103 33 H 6.254598 2.773603 5.711994 4.661729 2.134167 34 H 4.169206 4.771625 5.737882 0.974027 3.432782 35 H 2.829528 2.319076 6.167315 3.359339 4.030416 36 H 2.444223 7.117449 10.618472 6.084380 6.870755 37 H 4.402483 8.691197 11.471732 6.698460 7.610607 38 H 6.755548 10.769557 12.828565 8.100749 9.168962 39 H 7.133149 9.698681 9.891050 5.820607 7.707216 40 H 4.943004 7.309102 8.047166 3.613121 5.763498 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805665 4.510377 2.596984 5.986500 5.856563 43 H 7.269890 2.562607 4.511652 5.762013 5.059181 44 H 3.720715 2.354481 6.370833 3.362179 2.057271 45 H 3.610639 3.924192 6.696830 2.601824 2.065474 46 H 4.260964 4.763434 5.512273 2.580576 5.224090 47 H 3.560998 4.511516 6.535875 3.916496 5.947019 48 H 4.658546 3.647252 4.817548 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125645 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214935 1.322987 5.803580 11.829145 2.083586 12 C 2.448772 3.601917 3.330254 10.002436 3.475296 13 C 3.204420 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694153 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467075 8.141609 2.311201 7.761575 7.735608 18 C 5.752760 7.664196 1.378963 6.862529 7.069657 19 C 8.949672 11.195128 6.480854 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398906 7.556241 21 C 7.297595 9.366266 3.740245 4.834654 8.572728 22 C 8.050344 10.200530 4.881435 3.514127 9.282596 23 C 7.891258 10.129543 5.089138 2.593052 9.087933 24 C 6.929958 9.197637 4.239409 3.515103 8.134441 25 C 6.046820 8.269177 2.855915 4.836668 7.321647 26 C 3.633942 4.128088 4.444445 11.403096 4.241440 27 C 3.944153 4.393810 5.222554 11.632760 4.354672 28 C 4.908658 4.784604 6.570935 12.964352 4.998313 29 C 5.539906 4.950369 7.233167 14.021228 5.507386 30 C 5.318512 4.702955 6.698450 13.840608 5.409815 31 C 4.423003 4.283353 5.365817 12.594683 4.801926 32 H 2.100422 2.148954 6.894105 10.987881 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457785 5.378921 2.000669 8.222911 4.696404 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355849 9.004847 3.354755 7.717033 8.605895 37 H 7.713433 9.651657 4.089351 5.638143 8.974098 38 H 8.942983 11.050355 5.844034 3.495024 10.149125 39 H 7.089335 9.363230 4.875243 3.497224 8.221842 40 H 5.459038 7.663241 2.496104 5.651276 6.721301 41 H 3.854004 4.732967 4.983019 10.861470 4.377255 42 H 6.448508 5.622469 8.307769 15.036213 6.265109 43 H 6.099096 5.219840 7.451018 14.729654 6.106328 44 H 3.298063 3.922231 3.824184 10.735826 4.121115 45 H 2.630118 4.224713 2.735020 9.027357 3.834448 46 H 5.626018 7.052882 2.956510 9.606059 6.692953 47 H 6.660810 7.842202 3.453378 10.519913 7.715252 48 H 5.891704 6.772222 4.156458 11.299701 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098262 4.665250 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825863 8.916104 8.950534 8.913862 9.235410 20 C 7.605853 5.292484 5.289367 4.924616 5.460779 21 C 8.636757 6.387335 6.564554 6.147528 6.741829 22 C 9.598158 7.465666 7.632218 7.344281 7.854454 23 C 9.655104 7.626735 7.652584 7.541517 7.913176 24 C 8.746794 6.739025 6.594034 6.587619 6.859213 25 C 7.684869 5.525034 5.328491 5.224148 5.555848 26 C 3.250387 2.522428 1.519427 2.531617 3.013638 27 C 3.895530 3.607929 2.533544 3.604941 3.644311 28 C 4.458035 4.743728 3.805638 4.753714 4.657999 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093900 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112792 6.634670 7.549707 33 H 1.081845 2.835849 3.693495 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493357 3.037999 35 H 4.661542 2.758408 2.164188 1.094523 2.151576 36 H 7.967150 5.605673 5.842034 4.944152 5.711158 37 H 8.836512 6.577315 6.873662 6.320316 7.015022 38 H 10.449357 8.352248 8.607471 8.279324 8.827949 39 H 9.029999 7.175154 6.921701 7.060612 7.207596 40 H 7.098962 4.990204 4.577616 4.591206 4.798220 41 H 4.383775 3.860814 2.731997 3.841455 3.759698 42 H 5.329137 6.138611 5.431250 6.169266 6.104893 43 H 4.452581 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760787 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778673 27 C 4.872100 7.234411 6.583381 10.630254 7.426640 28 C 6.122747 8.518882 7.933443 11.979822 8.807807 29 C 6.565251 8.951559 8.558271 12.997380 9.579112 30 C 5.852583 8.154455 7.944980 12.768297 9.093751 31 C 4.508962 6.789749 6.584483 11.503692 7.752557 32 H 7.061927 8.516989 7.751060 10.185425 8.072730 33 H 5.515817 7.240236 7.079796 11.542849 8.082540 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115619 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673849 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332193 9.902367 6.993503 42 H 7.629356 10.017662 9.636414 14.026529 10.653504 43 H 6.493649 8.696814 8.632100 13.639712 9.852286 44 H 3.085714 4.702763 4.656278 9.625818 5.809343 45 H 2.637753 3.936117 3.486971 7.938657 4.365462 46 H 2.766987 4.826324 4.181338 8.537343 5.060633 47 H 2.708764 4.544409 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210169 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782014 9.704686 9.461762 8.220611 7.116985 28 C 10.163064 11.090745 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427118 30 C 10.339115 11.458735 11.488430 10.386132 9.141880 31 C 8.975973 10.114886 10.198923 9.144988 7.872255 32 H 9.053420 9.629281 9.314305 8.361048 7.699328 33 H 9.091671 10.148113 10.313984 9.439602 8.297572 34 H 5.215730 6.099660 5.915437 4.758485 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370150 9.180081 8.803833 7.506899 6.502191 42 H 11.972694 12.989645 12.834083 11.616248 10.474424 43 H 11.046461 12.216911 12.332400 11.280336 10.005754 44 H 6.799312 7.974219 8.296354 7.510658 6.251654 45 H 5.389516 6.443346 6.650227 5.853001 4.671569 46 H 6.403724 7.387319 7.278052 6.132519 4.910840 47 H 6.747080 7.898794 8.071277 7.124264 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201375 6.276361 33 H 3.343504 4.180237 4.582336 4.319477 3.499391 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991279 4.940001 5.002710 4.066435 36 H 7.256270 8.304995 9.582298 9.978376 9.131672 37 H 8.384835 9.229300 10.591900 11.206380 10.530416 38 H 10.111557 10.739034 12.125670 12.921167 12.414012 39 H 8.165600 8.256184 9.561241 10.672350 10.610099 40 H 5.882661 6.156904 7.513081 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884756 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429401 5.663513 6.124897 5.460410 46 H 3.367295 3.678296 4.788378 5.529357 5.330208 47 H 4.012335 4.694845 5.621115 5.981809 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765074 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504575 0.000000 36 H 7.770866 9.369057 8.079038 5.293839 5.189718 37 H 9.150064 9.530319 9.187130 5.767123 6.830591 38 H 11.056213 10.482797 10.976209 7.137427 8.952040 39 H 9.440853 8.336159 9.793512 5.012671 8.070628 40 H 7.102158 7.108016 7.730252 2.716206 5.607878 41 H 3.368908 4.894416 4.872177 3.168251 4.475988 42 H 3.388129 6.874952 5.084831 6.928549 6.007210 43 H 2.136695 6.994583 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244866 46 H 4.338614 7.416755 6.383724 2.593181 3.061133 47 H 4.487506 8.574187 6.704172 3.870357 2.512361 48 H 3.169658 7.585861 5.750037 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928781 10.237819 7.437201 5.490285 42 H 11.039701 12.288914 13.997010 11.662164 9.535603 43 H 9.619779 11.152340 13.138352 11.558964 9.227514 44 H 5.561312 6.821803 8.794883 8.040378 5.806811 45 H 4.831763 5.590715 7.306866 6.367432 4.283753 46 H 5.850438 6.833830 8.405833 6.368473 4.053222 47 H 5.452657 6.920065 8.816277 7.554336 5.194634 48 H 6.739176 8.085937 9.891294 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473681 6.490514 6.182864 4.678264 4.364260 47 H 4.832820 6.898154 6.074271 4.791016 4.919626 48 H 3.438904 5.178075 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7384752370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 2 cycles NFock= 2 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 0.000000470 0.000000314 0.000001682 2 9 -0.000001103 0.000000455 0.000001383 3 9 -0.000002937 0.000000297 -0.000001065 4 8 -0.000000609 0.000000005 -0.000000421 5 7 0.000000222 -0.000000050 -0.000000113 6 7 -0.000000005 -0.000000163 -0.000000962 7 7 -0.000000220 0.000000063 -0.000000696 8 7 0.000000175 0.000000070 0.000000450 9 7 0.000003084 -0.000000897 -0.000002262 10 6 0.000000027 -0.000000336 -0.000001041 11 6 -0.000000421 -0.000000113 0.000000051 12 6 0.000000104 0.000000107 0.000000345 13 6 -0.000000606 0.000000162 0.000000166 14 6 -0.000000634 0.000000297 0.000000863 15 6 -0.000001224 0.000000350 0.000000737 16 6 0.000000507 -0.000000024 0.000000968 17 6 0.000001366 -0.000000044 0.000001434 18 6 0.000001360 -0.000000084 0.000000170 19 6 0.000003049 -0.000000962 -0.000001525 20 6 0.000001492 -0.000000250 -0.000000067 21 6 0.000002309 -0.000000373 0.000000107 22 6 0.000002657 -0.000000525 -0.000000407 23 6 0.000002306 -0.000000567 -0.000001239 24 6 0.000001699 -0.000000534 -0.000001395 25 6 0.000001234 -0.000000335 -0.000000801 26 6 -0.000001318 0.000000247 0.000000162 27 6 -0.000001886 0.000000243 -0.000000384 28 6 -0.000002469 0.000000308 -0.000000424 29 6 -0.000002697 0.000000498 0.000000117 30 6 -0.000002262 0.000000543 0.000000796 31 6 -0.000001525 0.000000376 0.000000816 32 1 0.000000099 -0.000000320 -0.000001710 33 1 -0.000000442 0.000000208 0.000000521 34 1 -0.000000146 -0.000000039 -0.000000487 35 1 -0.000000673 0.000000375 0.000001370 36 1 0.000001782 -0.000000002 0.000001579 37 1 0.000002566 -0.000000308 0.000000665 38 1 0.000003292 -0.000000622 -0.000000306 39 1 0.000001451 -0.000000618 -0.000001873 40 1 0.000000709 -0.000000301 -0.000000885 41 1 -0.000001688 0.000000120 -0.000000928 42 1 -0.000003221 0.000000569 0.000000108 43 1 -0.000002355 0.000000640 0.000001247 44 1 0.000000099 0.000000152 0.000000904 45 1 0.000000564 -0.000000049 0.000000181 46 1 -0.000001192 0.000000245 0.000000216 47 1 -0.000001213 0.000000433 0.000001196 48 1 -0.000001780 0.000000439 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000037 Search for a local minimum. Step number 123 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 24 25 26 27 28 29 30 123 Trust test= 0.00D+00 RLast= 9.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00269 0.00320 0.00373 0.00629 Eigenvalues --- 0.00837 0.00956 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01952 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02448 0.02620 0.03494 0.04422 0.04704 Eigenvalues --- 0.04982 0.05223 0.05336 0.05476 0.05616 Eigenvalues --- 0.05631 0.05940 0.06507 0.06927 0.07057 Eigenvalues --- 0.07615 0.07958 0.08606 0.09749 0.12619 Eigenvalues --- 0.14967 0.15684 0.15899 0.15931 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16025 0.16107 0.16159 0.16509 0.16913 Eigenvalues --- 0.19248 0.19847 0.20150 0.21890 0.22091 Eigenvalues --- 0.22532 0.22915 0.23372 0.23817 0.23975 Eigenvalues --- 0.24222 0.24619 0.24890 0.24991 0.25063 Eigenvalues --- 0.25077 0.25428 0.25846 0.25935 0.28392 Eigenvalues --- 0.29461 0.29935 0.30991 0.31688 0.32300 Eigenvalues --- 0.33276 0.33733 0.34451 0.34539 0.34560 Eigenvalues --- 0.34612 0.34788 0.34981 0.35241 0.35399 Eigenvalues --- 0.35436 0.35479 0.35491 0.35535 0.35713 Eigenvalues --- 0.35948 0.36124 0.36260 0.36914 0.38709 Eigenvalues --- 0.40545 0.41544 0.41933 0.42381 0.43083 Eigenvalues --- 0.43718 0.44747 0.45313 0.45751 0.45926 Eigenvalues --- 0.46357 0.46683 0.47062 0.47208 0.47723 Eigenvalues --- 0.48006 0.48824 0.49785 0.51634 0.52353 Eigenvalues --- 0.52885 0.53792 0.55262 0.55415 0.60150 Eigenvalues --- 0.63422 0.69017 1.22572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.01741587D-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= 1.72287260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000214 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 -0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92362 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 -0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04145 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80026 -0.00000 0.00000 -0.00000 -0.00000 2.80025 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 0.00000 0.00000 -0.00000 -0.00000 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82821 D33 -2.95486 0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23784 D38 -2.92631 -0.00000 0.00000 -0.00000 -0.00000 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 -0.00000 -0.00000 1.00007 D63 2.27985 -0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 -0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.597461D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889987 8.119650 6.736500 2 9 0 -1.797676 10.945876 2.997544 3 9 0 2.390510 9.338956 -0.058562 4 8 0 1.183786 8.321250 4.467298 5 7 0 1.089594 11.288346 4.951494 6 7 0 2.380305 11.056156 5.306933 7 7 0 2.207944 12.979244 4.100046 8 7 0 -0.464177 7.306557 6.529532 9 7 0 3.547509 3.961800 12.095195 10 6 0 2.998405 12.101595 4.772862 11 6 0 1.013075 12.426442 4.230393 12 6 0 0.044738 10.325493 5.218950 13 6 0 0.056098 9.132836 4.226555 14 6 0 -1.258608 8.306155 4.409906 15 6 0 -1.273473 7.082553 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156258 7.391113 8.101588 18 6 0 -0.861793 7.022198 7.818943 19 6 0 2.795908 4.484098 11.367616 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236118 6.214707 10.099586 22 6 0 0.649544 5.596021 10.963729 23 6 0 1.879981 5.119888 10.482092 24 6 0 2.202348 5.275842 9.125382 25 6 0 1.306844 5.895408 8.269761 26 6 0 0.171276 9.633479 2.796608 27 6 0 1.243889 9.246868 1.991606 28 6 0 1.344325 9.730051 0.695735 29 6 0 0.411941 10.598505 0.148764 30 6 0 -0.658590 10.996628 0.942510 31 6 0 -0.756394 10.512124 2.236405 32 1 0 4.065639 12.236321 4.884288 33 1 0 0.076021 12.806614 3.845961 34 1 0 1.023089 7.875890 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712868 7.262604 9.018676 37 1 0 -1.176802 6.588294 10.491736 38 1 0 0.400917 5.480825 12.013240 39 1 0 3.152186 4.908327 8.751786 40 1 0 1.554223 6.010524 7.220109 41 1 0 1.994661 8.573243 2.384644 42 1 0 0.525784 10.954942 -0.868326 43 1 0 -1.413908 11.680525 0.572680 44 1 0 -0.909040 10.855427 5.176013 45 1 0 0.183115 9.947466 6.234661 46 1 0 -0.412211 6.443209 3.702362 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231983 7.385325 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812534 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391099 3.503075 5.531109 3.007819 0.000000 6 N 6.200218 4.775036 5.633597 3.101025 1.358743 7 N 7.520336 4.625483 5.529833 4.783376 2.198820 8 N 2.566810 5.243835 7.462096 2.828107 4.556210 9 N 9.351186 12.653678 13.340400 9.098176 10.523882 10 C 7.374613 5.243075 5.598604 4.204428 2.082508 11 C 6.329528 3.407685 5.461230 4.115564 1.349483 12 C 3.972570 2.951950 5.859014 2.424748 1.445802 13 C 4.000724 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767918 3.930309 5.580557 2.918598 5.039315 16 C 1.742633 4.195913 7.168959 2.970485 4.317481 17 C 1.712480 6.230263 9.542287 5.022859 5.970517 18 C 2.547479 6.286255 8.831757 4.135873 5.498199 19 C 8.184979 11.528820 12.421415 8.058353 9.506625 20 C 3.980181 7.574529 9.568788 4.824404 6.287594 21 C 4.688515 8.675334 10.947515 6.178699 7.348617 22 C 6.063535 9.903027 11.769938 7.065119 8.291151 23 C 6.766138 10.172795 11.365147 6.849172 8.322386 24 C 6.302846 9.257423 10.044359 5.657714 7.403362 25 C 4.991145 7.933571 9.077077 4.512048 6.335761 26 C 5.213996 2.374770 3.628187 2.353365 2.868001 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550737 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899114 30 C 6.842986 2.350162 3.612067 4.793342 4.383287 31 C 5.525125 1.360788 4.067702 3.679825 3.373707 32 H 8.292069 6.293133 5.969301 4.879215 3.124103 33 H 6.254603 2.773607 5.711988 4.661726 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432780 35 H 2.829527 2.319075 6.167316 3.359339 4.030416 36 H 2.444223 7.117450 10.618473 6.084380 6.870756 37 H 4.402482 8.691197 11.471732 6.698459 7.610605 38 H 6.755548 10.769558 12.828565 8.100749 9.168960 39 H 7.133150 9.698682 9.891050 5.820608 7.707214 40 H 4.943005 7.309103 8.047167 3.613121 5.763497 41 H 6.557758 4.515181 2.590805 2.249104 3.844431 42 H 8.805665 4.510377 2.596985 5.986500 5.856564 43 H 7.269891 2.562607 4.511652 5.762013 5.059184 44 H 3.720719 2.354481 6.370831 3.362179 2.057271 45 H 3.610638 3.924192 6.696830 2.601824 2.065474 46 H 4.260964 4.763433 5.512273 2.580576 5.224089 47 H 3.560997 4.511515 6.535876 3.916496 5.947019 48 H 4.658545 3.647250 4.817550 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862645 6.724732 0.000000 9 N 9.888011 12.125640 7.632668 0.000000 10 C 1.326734 1.359330 6.169907 10.962406 0.000000 11 C 2.214935 1.322987 5.803580 11.829143 2.083586 12 C 2.448772 3.601917 3.330255 10.002437 3.475296 13 C 3.204421 4.409230 2.984910 10.042164 4.215347 14 C 4.648532 5.826729 2.474497 10.051659 5.714828 15 C 5.694154 6.874412 3.148753 10.341543 6.713652 16 C 4.973401 6.488397 1.307173 8.894328 6.195681 17 C 6.467073 8.141610 2.311201 7.761575 7.735606 18 C 5.752756 7.664195 1.378963 6.862530 7.069654 19 C 8.949667 11.195123 6.480855 1.169218 10.077601 20 C 6.247241 8.349375 2.458050 5.398907 7.556237 21 C 7.297590 9.366263 3.740245 4.834654 8.572723 22 C 8.050338 10.200527 4.881435 3.514127 9.282590 23 C 7.891253 10.129539 5.089138 2.593052 9.087927 24 C 6.929953 9.197633 4.239409 3.515104 8.134436 25 C 6.046816 8.269174 2.855915 4.836669 7.321642 26 C 3.633945 4.128089 4.444445 11.403097 4.241443 27 C 3.944155 4.393809 5.222554 11.632761 4.354673 28 C 4.908661 4.784603 6.570935 12.964352 4.998316 29 C 5.539911 4.950372 7.233168 14.021229 5.507391 30 C 5.318517 4.702959 6.698450 13.840609 5.409821 31 C 4.423007 4.283357 5.365817 12.594684 4.801931 32 H 2.100422 2.148954 6.894101 10.987872 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457783 5.378918 2.000669 8.222912 4.696401 35 H 5.080274 5.893550 3.324582 10.951770 6.021813 36 H 7.355847 9.004848 3.354755 7.717033 8.605894 37 H 7.713428 9.651655 4.089351 5.638143 8.974093 38 H 8.942977 11.050352 5.844035 3.495024 10.149119 39 H 7.089331 9.363225 4.875243 3.497224 8.221836 40 H 5.459034 7.663238 2.496104 5.651276 6.721297 41 H 3.854005 4.732964 4.983019 10.861471 4.377254 42 H 6.448513 5.622471 8.307770 15.036214 6.265115 43 H 6.099102 5.219847 7.451019 14.729655 6.106335 44 H 3.298063 3.922231 3.824186 10.735828 4.121115 45 H 2.630117 4.224713 2.735020 9.027358 3.834447 46 H 5.626018 7.052881 2.956511 9.606061 6.692952 47 H 6.660810 7.842202 3.453378 10.519914 7.715252 48 H 5.891706 6.772223 4.156459 11.299703 6.749565 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429819 1.551583 0.000000 14 C 4.708454 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395304 2.910388 2.514892 1.500274 2.483938 17 C 7.098264 4.665251 4.789990 3.907889 4.700732 18 C 6.752678 4.300409 4.266447 3.664361 4.344100 19 C 10.825861 8.916105 8.950535 8.913863 9.235412 20 C 7.605853 5.292485 5.289367 4.924616 5.460780 21 C 8.636756 6.387335 6.564554 6.147528 6.741830 22 C 9.598157 7.465667 7.632218 7.344282 7.854455 23 C 9.655102 7.626736 7.652584 7.541517 7.913177 24 C 8.746792 6.739026 6.594035 6.587619 6.859215 25 C 7.684868 5.525035 5.328491 5.224148 5.555849 26 C 3.250386 2.522428 1.519427 2.531617 3.013638 27 C 3.895528 3.607929 2.533544 3.604942 3.644312 28 C 4.458033 4.743728 3.805638 4.753715 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955883 4.385549 3.843104 4.429616 4.712995 31 C 3.282015 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112793 6.634671 7.549707 33 H 1.081845 2.835849 3.693493 4.727938 5.891461 34 H 4.678848 2.639629 1.925447 2.493356 3.037999 35 H 4.661543 2.758408 2.164188 1.094523 2.151575 36 H 7.967153 5.605675 5.842035 4.944152 5.711157 37 H 8.836511 6.577315 6.873662 6.320316 7.015023 38 H 10.449356 8.352248 8.607471 8.279324 8.827949 39 H 9.029997 7.175155 6.921702 7.060613 7.207598 40 H 7.098961 4.990205 4.577617 4.591207 4.798222 41 H 4.383771 3.860813 2.731997 3.841455 3.759699 42 H 5.329137 6.138611 5.431251 6.169267 6.104893 43 H 4.452584 5.054858 4.690676 5.112220 5.449765 44 H 2.656465 1.091955 2.190955 2.684755 4.146543 45 H 3.294123 1.092576 2.170771 2.846436 4.223284 46 H 6.173276 4.192967 2.779961 2.165080 1.092524 47 H 6.760787 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734396 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951764 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211959 5.754117 10.337650 6.778674 27 C 4.872101 7.234411 6.583381 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951560 8.558272 12.997381 9.579112 30 C 5.852584 8.154455 7.944980 12.768298 9.093752 31 C 4.508963 6.789750 6.584483 11.503693 7.752558 32 H 7.061926 8.516987 7.751056 10.185417 8.072724 33 H 5.515819 7.240240 7.079798 11.542849 8.082541 34 H 2.491920 4.253091 3.245572 7.158131 3.854795 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938116 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673849 3.409577 40 H 3.770938 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332193 9.902368 6.993504 42 H 7.629356 10.017663 9.636414 14.026530 10.653504 43 H 6.493649 8.696815 8.632101 13.639712 9.852286 44 H 3.085717 4.702767 4.656281 9.625821 5.809346 45 H 2.637752 3.936117 3.486971 7.938658 4.365462 46 H 2.766987 4.826324 4.181338 8.537345 5.060634 47 H 2.708764 4.544409 4.408677 9.406184 5.572383 48 H 3.437421 5.731245 5.398540 10.210171 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075178 7.947807 6.724440 27 C 8.782014 9.704686 9.461762 8.220612 7.116986 28 C 10.163064 11.090745 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114886 10.198924 9.144988 7.872255 32 H 9.053413 9.629273 9.314297 8.361041 7.699322 33 H 9.091672 10.148114 10.313984 9.439602 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565490 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226884 5.275138 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142403 1.084536 41 H 8.370150 9.180081 8.803833 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005755 44 H 6.799315 7.974221 8.296356 7.510661 6.251657 45 H 5.389517 6.443346 6.650228 5.853002 4.671570 46 H 6.403725 7.387320 7.278053 6.132521 4.910842 47 H 6.747080 7.898795 8.071278 7.124265 5.824658 48 H 7.806997 8.905295 8.910977 7.801742 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128281 5.026601 5.588463 6.201383 6.276369 33 H 3.343501 4.180232 4.582330 4.319473 3.499390 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940002 5.002711 4.066436 36 H 7.256271 8.304995 9.582299 9.978377 9.131673 37 H 8.384835 9.229300 10.591900 11.206381 10.530416 38 H 10.111557 10.739034 12.125670 12.921168 12.414013 39 H 8.165601 8.256184 9.561242 10.672351 10.610100 40 H 5.882662 6.156905 7.513082 8.506369 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884755 4.166895 5.139748 5.204251 4.243255 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367294 3.678296 4.788378 5.529356 5.330207 47 H 4.012335 4.694846 5.621115 5.981810 5.465589 48 H 2.673332 3.130684 3.898244 4.278013 3.953335 31 32 33 34 35 31 C 0.000000 32 H 5.765080 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334700 5.232339 0.000000 35 H 2.809101 7.021330 4.432171 3.504574 0.000000 36 H 7.770867 9.369055 8.079043 5.293839 5.189718 37 H 9.150064 9.530313 9.187132 5.767122 6.830591 38 H 11.056213 10.482789 10.976210 7.137427 8.952040 39 H 9.440854 8.336152 9.793511 5.012672 8.070629 40 H 7.102159 7.108011 7.730252 2.716207 5.607879 41 H 3.368908 4.894416 4.872172 3.168251 4.475989 42 H 3.388129 6.874960 5.084828 6.928549 6.007211 43 H 2.136695 6.994592 3.768598 6.552640 4.549413 44 H 2.963521 5.171016 2.558616 3.554022 2.463539 45 H 4.145790 4.704929 3.727209 2.415847 3.244864 46 H 4.338613 7.416754 6.383723 2.593182 3.061133 47 H 4.487506 8.574188 6.704173 3.870357 2.512361 48 H 3.169656 7.585863 5.750036 3.685235 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673094 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928781 10.237819 7.437202 5.490286 42 H 11.039702 12.288914 13.997010 11.662165 9.535603 43 H 9.619780 11.152341 13.138352 11.558965 9.227515 44 H 5.561316 6.821806 8.794886 8.040380 5.806814 45 H 4.831763 5.590714 7.306866 6.367434 4.283755 46 H 5.850438 6.833831 8.405835 6.368475 4.053224 47 H 5.452656 6.920065 8.816278 7.554337 5.194634 48 H 6.739176 8.085937 9.891295 8.070155 5.696596 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629426 6.213103 4.703866 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473681 6.490513 6.182863 4.678264 4.364260 47 H 4.832821 6.898154 6.074270 4.791017 4.919625 48 H 3.438906 5.178075 4.689221 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7383708172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2072 346. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 0.000000208 0.000001760 2 9 -0.000001104 0.000000461 0.000001407 3 9 -0.000002958 0.000000295 -0.000001044 4 8 -0.000000539 -0.000000007 -0.000000500 5 7 -0.000000005 -0.000000077 -0.000000147 6 7 0.000000199 -0.000000187 -0.000000858 7 7 -0.000000252 -0.000000114 -0.000000575 8 7 0.000000476 -0.000000035 0.000000312 9 7 0.000003229 -0.000001001 -0.000002134 10 6 -0.000000004 -0.000000153 -0.000001198 11 6 -0.000000233 0.000000098 -0.000000031 12 6 0.000000025 0.000000053 0.000000300 13 6 -0.000000621 0.000000126 0.000000224 14 6 -0.000000623 0.000000273 0.000000844 15 6 -0.000001231 0.000000351 0.000000755 16 6 0.000000137 0.000000185 0.000000842 17 6 0.000001289 0.000000031 0.000001277 18 6 0.000001108 -0.000000074 0.000000534 19 6 0.000002512 -0.000000587 -0.000002016 20 6 0.000001590 -0.000000288 -0.000000021 21 6 0.000002332 -0.000000399 0.000000176 22 6 0.000002883 -0.000000610 -0.000000501 23 6 0.000002506 -0.000000699 -0.000001085 24 6 0.000001649 -0.000000571 -0.000001136 25 6 0.000001336 -0.000000405 -0.000000746 26 6 -0.000001361 0.000000267 0.000000213 27 6 -0.000001804 0.000000221 -0.000000460 28 6 -0.000002498 0.000000349 -0.000000454 29 6 -0.000002707 0.000000480 0.000000168 30 6 -0.000002206 0.000000517 0.000000760 31 6 -0.000001576 0.000000435 0.000000761 32 1 0.000000046 -0.000000350 -0.000001713 33 1 -0.000000434 0.000000166 0.000000544 34 1 -0.000000141 -0.000000071 -0.000000424 35 1 -0.000000676 0.000000373 0.000001387 36 1 0.000001835 -0.000000007 0.000001531 37 1 0.000002554 -0.000000304 0.000000648 38 1 0.000003267 -0.000000599 -0.000000365 39 1 0.000001385 -0.000000579 -0.000001893 40 1 0.000000701 -0.000000283 -0.000000936 41 1 -0.000001677 0.000000101 -0.000000904 42 1 -0.000003224 0.000000564 0.000000130 43 1 -0.000002351 0.000000634 0.000001258 44 1 0.000000085 0.000000159 0.000000903 45 1 0.000000578 -0.000000068 0.000000238 46 1 -0.000001179 0.000000236 0.000000218 47 1 -0.000001212 0.000000435 0.000001198 48 1 -0.000001778 0.000000449 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 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 0.000000381 RMS 0.000000033 Search for a local minimum. Step number 124 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 25 26 27 28 29 30 124 Trust test= 0.00D+00 RLast= 8.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00266 0.00321 0.00373 0.00630 Eigenvalues --- 0.00837 0.00956 0.01136 0.01289 0.01656 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02238 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02448 0.02622 0.03494 0.04420 0.04701 Eigenvalues --- 0.04985 0.05228 0.05346 0.05478 0.05616 Eigenvalues --- 0.05631 0.05939 0.06503 0.06929 0.07058 Eigenvalues --- 0.07612 0.07962 0.08615 0.09749 0.12618 Eigenvalues --- 0.14977 0.15679 0.15897 0.15930 0.15976 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16014 Eigenvalues --- 0.16025 0.16108 0.16158 0.16511 0.16913 Eigenvalues --- 0.19249 0.19857 0.20158 0.21883 0.22092 Eigenvalues --- 0.22531 0.22914 0.23366 0.23812 0.23973 Eigenvalues --- 0.24214 0.24620 0.24893 0.24987 0.25061 Eigenvalues --- 0.25078 0.25417 0.25856 0.25940 0.28371 Eigenvalues --- 0.29464 0.29941 0.30986 0.31690 0.32294 Eigenvalues --- 0.33255 0.33746 0.34450 0.34540 0.34563 Eigenvalues --- 0.34613 0.34787 0.34982 0.35241 0.35399 Eigenvalues --- 0.35435 0.35476 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36119 0.36256 0.36921 0.38710 Eigenvalues --- 0.40542 0.41537 0.41960 0.42376 0.43087 Eigenvalues --- 0.43720 0.44731 0.45324 0.45790 0.45929 Eigenvalues --- 0.46356 0.46683 0.47061 0.47201 0.47721 Eigenvalues --- 0.48006 0.48832 0.49814 0.51619 0.52331 Eigenvalues --- 0.52867 0.53804 0.55256 0.55412 0.60160 Eigenvalues --- 0.63490 0.69010 1.22550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.22058963D-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= 1.73158791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000193 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 -0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 -0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92362 0.00000 0.00000 0.00000 0.00000 1.92362 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24900 0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04145 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 -0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80025 0.00000 0.00000 0.00000 0.00000 2.80025 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66264 -0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82821 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23784 0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92632 0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00007 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.274107D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119651 6.736500 2 9 0 -1.797674 10.945877 2.997545 3 9 0 2.390510 9.338955 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306929 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961798 12.095194 10 6 0 2.998403 12.101598 4.772857 11 6 0 1.013072 12.426443 4.230394 12 6 0 0.044739 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082553 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156258 7.391115 8.101588 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484097 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214706 10.099587 22 6 0 0.649543 5.596020 10.963729 23 6 0 1.879980 5.119887 10.482092 24 6 0 2.202347 5.275841 9.125382 25 6 0 1.306844 5.895408 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243889 9.246867 1.991606 28 6 0 1.344325 9.730050 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756392 10.512124 2.236405 32 1 0 4.065638 12.236324 4.884281 33 1 0 0.076017 12.806615 3.845964 34 1 0 1.023089 7.875889 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712868 7.262606 9.018676 37 1 0 -1.176802 6.588294 10.491736 38 1 0 0.400916 5.480824 12.013240 39 1 0 3.152185 4.908327 8.751787 40 1 0 1.554223 6.010524 7.220109 41 1 0 1.994662 8.573241 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572681 44 1 0 -0.909040 10.855426 5.176015 45 1 0 0.183118 9.947465 6.234662 46 1 0 -0.412211 6.443209 3.702363 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231982 7.385325 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812534 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391098 3.503072 5.531110 3.007821 0.000000 6 N 6.200219 4.775032 5.633595 3.101025 1.358743 7 N 7.520334 4.625478 5.529834 4.783378 2.198820 8 N 2.566810 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340400 9.098175 10.523883 10 C 7.374613 5.243070 5.598602 4.204430 2.082508 11 C 6.329525 3.407681 5.461233 4.115566 1.349483 12 C 3.972569 2.951950 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930310 5.580556 2.918598 5.039315 16 C 1.742633 4.195913 7.168959 2.970485 4.317481 17 C 1.712480 6.230263 9.542287 5.022859 5.970516 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421414 8.058352 9.506626 20 C 3.980181 7.574528 9.568788 4.824404 6.287595 21 C 4.688516 8.675334 10.947516 6.178699 7.348619 22 C 6.063535 9.903027 11.769938 7.065119 8.291153 23 C 6.766138 10.172794 11.365147 6.849171 8.322387 24 C 6.302846 9.257422 10.044359 5.657713 7.403364 25 C 4.991145 7.933570 9.077077 4.512048 6.335763 26 C 5.213996 2.374770 3.628187 2.353365 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899112 30 C 6.842985 2.350162 3.612067 4.793342 4.383285 31 C 5.525125 1.360788 4.067702 3.679825 3.373705 32 H 8.292070 6.293128 5.969297 4.879216 3.124103 33 H 6.254599 2.773604 5.711993 4.661728 2.134168 34 H 4.169206 4.771625 5.737882 0.974027 3.432782 35 H 2.829527 2.319076 6.167315 3.359339 4.030416 36 H 2.444223 7.117449 10.618472 6.084380 6.870755 37 H 4.402483 8.691198 11.471733 6.698460 7.610607 38 H 6.755549 10.769557 12.828565 8.100749 9.168962 39 H 7.133150 9.698681 9.891050 5.820608 7.707216 40 H 4.943004 7.309102 8.047167 3.613121 5.763498 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805665 4.510377 2.596985 5.986500 5.856563 43 H 7.269891 2.562607 4.511652 5.762013 5.059181 44 H 3.720716 2.354481 6.370833 3.362179 2.057271 45 H 3.610639 3.924192 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512273 2.580576 5.224089 47 H 3.560998 4.511516 6.535875 3.916496 5.947019 48 H 4.658546 3.647251 4.817549 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888015 12.125644 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962412 0.000000 11 C 2.214935 1.322987 5.803580 11.829145 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474497 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307173 8.894327 6.195682 17 C 6.467075 8.141610 2.311201 7.761574 7.735608 18 C 5.752760 7.664196 1.378963 6.862529 7.069657 19 C 8.949672 11.195127 6.480854 1.169218 10.077607 20 C 6.247246 8.349378 2.458050 5.398906 7.556241 21 C 7.297595 9.366266 3.740245 4.834653 8.572728 22 C 8.050344 10.200530 4.881435 3.514127 9.282596 23 C 7.891258 10.129543 5.089138 2.593051 9.087933 24 C 6.929958 9.197637 4.239409 3.515103 8.134441 25 C 6.046820 8.269177 2.855915 4.836668 7.321646 26 C 3.633942 4.128088 4.444445 11.403096 4.241440 27 C 3.944153 4.393810 5.222554 11.632760 4.354672 28 C 4.908658 4.784603 6.570935 12.964352 4.998313 29 C 5.539907 4.950369 7.233167 14.021228 5.507386 30 C 5.318512 4.702955 6.698450 13.840608 5.409815 31 C 4.423004 4.283353 5.365817 12.594683 4.801927 32 H 2.100422 2.148954 6.894105 10.987880 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457785 5.378921 2.000669 8.222911 4.696404 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355849 9.004848 3.354755 7.717033 8.605895 37 H 7.713433 9.651658 4.089352 5.638143 8.974098 38 H 8.942983 11.050356 5.844034 3.495024 10.149125 39 H 7.089335 9.363229 4.875243 3.497223 8.221842 40 H 5.459038 7.663241 2.496104 5.651275 6.721300 41 H 3.854004 4.732967 4.983019 10.861470 4.377255 42 H 6.448508 5.622469 8.307770 15.036213 6.265110 43 H 6.099097 5.219841 7.451019 14.729654 6.106329 44 H 3.298063 3.922231 3.824185 10.735826 4.121115 45 H 2.630118 4.224713 2.735020 9.027357 3.834448 46 H 5.626018 7.052882 2.956511 9.606060 6.692952 47 H 6.660810 7.842202 3.453378 10.519913 7.715252 48 H 5.891705 6.772222 4.156459 11.299702 6.749564 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098263 4.665250 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825863 8.916104 8.950534 8.913862 9.235410 20 C 7.605854 5.292484 5.289367 4.924616 5.460780 21 C 8.636757 6.387335 6.564554 6.147529 6.741830 22 C 9.598159 7.465667 7.632218 7.344282 7.854454 23 C 9.655104 7.626736 7.652584 7.541517 7.913176 24 C 8.746794 6.739025 6.594035 6.587619 6.859214 25 C 7.684869 5.525035 5.328491 5.224148 5.555849 26 C 3.250387 2.522428 1.519427 2.531617 3.013638 27 C 3.895530 3.607929 2.533544 3.604942 3.644311 28 C 4.458035 4.743728 3.805638 4.753714 4.657999 29 C 4.512473 5.090793 4.347780 5.118880 5.137957 30 C 3.955882 4.385549 3.843104 4.429616 4.712995 31 C 3.282013 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112792 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037999 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967151 5.605674 5.842034 4.944152 5.711158 37 H 8.836512 6.577316 6.873662 6.320317 7.015023 38 H 10.449357 8.352248 8.607471 8.279324 8.827949 39 H 9.029999 7.175154 6.921701 7.060613 7.207597 40 H 7.098962 4.990204 4.577616 4.591207 4.798221 41 H 4.383774 3.860814 2.731997 3.841455 3.759698 42 H 5.329137 6.138611 5.431251 6.169267 6.104893 43 H 4.452581 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211959 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583381 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979822 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579112 30 C 5.852583 8.154455 7.944980 12.768297 9.093752 31 C 4.508963 6.789749 6.584483 11.503693 7.752558 32 H 7.061927 8.516990 7.751060 10.185425 8.072730 33 H 5.515817 7.240237 7.079797 11.542849 8.082540 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017663 9.636414 14.026530 10.653504 43 H 6.493649 8.696815 8.632101 13.639712 9.852286 44 H 3.085715 4.702764 4.656279 9.625818 5.809344 45 H 2.637752 3.936117 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181338 8.537343 5.060633 47 H 2.708764 4.544409 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210169 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116985 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141880 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053420 9.629280 9.314305 8.361048 7.699328 33 H 9.091671 10.148113 10.313984 9.439602 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370150 9.180082 8.803833 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005754 44 H 6.799313 7.974219 8.296354 7.510659 6.251655 45 H 5.389517 6.443346 6.650227 5.853001 4.671569 46 H 6.403725 7.387320 7.278052 6.132520 4.910841 47 H 6.747080 7.898794 8.071278 7.124264 5.824658 48 H 7.806997 8.905295 8.910976 7.801741 6.526031 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201376 6.276362 33 H 3.343503 4.180236 4.582335 4.319477 3.499391 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066436 36 H 7.256271 8.304995 9.582299 9.978377 9.131672 37 H 8.384836 9.229300 10.591901 11.206381 10.530417 38 H 10.111557 10.739034 12.125670 12.921168 12.414013 39 H 8.165600 8.256184 9.561242 10.672350 10.610099 40 H 5.882661 6.156905 7.513081 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884756 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367295 3.678296 4.788377 5.529356 5.330208 47 H 4.012335 4.694845 5.621115 5.981810 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334702 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504575 0.000000 36 H 7.770867 9.369058 8.079039 5.293839 5.189718 37 H 9.150065 9.530319 9.187131 5.767123 6.830591 38 H 11.056213 10.482797 10.976210 7.137427 8.952040 39 H 9.440854 8.336159 9.793512 5.012671 8.070629 40 H 7.102158 7.108016 7.730253 2.716206 5.607879 41 H 3.368908 4.894416 4.872176 3.168251 4.475988 42 H 3.388129 6.874953 5.084831 6.928549 6.007211 43 H 2.136695 6.994584 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338614 7.416755 6.383724 2.593181 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169657 7.585861 5.750037 3.685235 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325560 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490285 42 H 11.039702 12.288914 13.997010 11.662165 9.535603 43 H 9.619780 11.152341 13.138352 11.558964 9.227514 44 H 5.561313 6.821804 8.794884 8.040378 5.806812 45 H 4.831764 5.590715 7.306866 6.367433 4.283753 46 H 5.850438 6.833831 8.405834 6.368474 4.053223 47 H 5.452657 6.920065 8.816277 7.554337 5.194634 48 H 6.739177 8.085938 9.891295 8.070155 5.696595 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473681 6.490513 6.182863 4.678264 4.364260 47 H 4.832820 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7384339053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3035 1533. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 0.000000202 0.000001757 2 9 -0.000001106 0.000000451 0.000001398 3 9 -0.000002956 0.000000300 -0.000001048 4 8 -0.000000562 0.000000008 -0.000000497 5 7 -0.000000048 0.000000011 -0.000000166 6 7 0.000000286 -0.000000247 -0.000000880 7 7 -0.000000333 -0.000000138 -0.000000594 8 7 0.000000529 -0.000000028 0.000000330 9 7 0.000003159 -0.000000944 -0.000002192 10 6 -0.000000021 -0.000000190 -0.000001132 11 6 -0.000000224 0.000000109 -0.000000061 12 6 0.000000046 0.000000023 0.000000330 13 6 -0.000000613 0.000000135 0.000000222 14 6 -0.000000578 0.000000256 0.000000862 15 6 -0.000001234 0.000000352 0.000000750 16 6 0.000000055 0.000000182 0.000000869 17 6 0.000001340 0.000000032 0.000001225 18 6 0.000001087 -0.000000117 0.000000606 19 6 0.000002956 -0.000000912 -0.000001609 20 6 0.000001582 -0.000000277 -0.000000051 21 6 0.000002282 -0.000000347 0.000000048 22 6 0.000002609 -0.000000495 -0.000000426 23 6 0.000002384 -0.000000611 -0.000001179 24 6 0.000001687 -0.000000517 -0.000001442 25 6 0.000001234 -0.000000344 -0.000000794 26 6 -0.000001350 0.000000270 0.000000194 27 6 -0.000001810 0.000000218 -0.000000445 28 6 -0.000002497 0.000000341 -0.000000461 29 6 -0.000002697 0.000000480 0.000000160 30 6 -0.000002210 0.000000518 0.000000772 31 6 -0.000001578 0.000000432 0.000000770 32 1 0.000000075 -0.000000346 -0.000001697 33 1 -0.000000432 0.000000172 0.000000545 34 1 -0.000000159 -0.000000058 -0.000000431 35 1 -0.000000671 0.000000384 0.000001377 36 1 0.000001837 -0.000000007 0.000001546 37 1 0.000002570 -0.000000311 0.000000650 38 1 0.000003283 -0.000000622 -0.000000291 39 1 0.000001452 -0.000000613 -0.000001885 40 1 0.000000703 -0.000000293 -0.000000900 41 1 -0.000001688 0.000000110 -0.000000904 42 1 -0.000003223 0.000000565 0.000000123 43 1 -0.000002355 0.000000637 0.000001256 44 1 0.000000080 0.000000167 0.000000895 45 1 0.000000582 -0.000000060 0.000000228 46 1 -0.000001183 0.000000243 0.000000220 47 1 -0.000001212 0.000000434 0.000001198 48 1 -0.000001777 0.000000447 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000196 RMS 0.000000021 Search for a local minimum. Step number 125 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 26 27 28 29 30 125 Trust test= 0.00D+00 RLast= 7.25D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00268 0.00320 0.00373 0.00629 Eigenvalues --- 0.00837 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01952 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02448 0.02621 0.03495 0.04420 0.04703 Eigenvalues --- 0.04984 0.05225 0.05342 0.05477 0.05616 Eigenvalues --- 0.05631 0.05939 0.06506 0.06930 0.07055 Eigenvalues --- 0.07612 0.07965 0.08610 0.09748 0.12618 Eigenvalues --- 0.14979 0.15678 0.15900 0.15928 0.15975 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16107 0.16157 0.16517 0.16917 Eigenvalues --- 0.19248 0.19856 0.20154 0.21877 0.22087 Eigenvalues --- 0.22529 0.22914 0.23367 0.23813 0.23972 Eigenvalues --- 0.24220 0.24620 0.24889 0.24987 0.25061 Eigenvalues --- 0.25080 0.25397 0.25855 0.25939 0.28375 Eigenvalues --- 0.29467 0.29950 0.30981 0.31687 0.32286 Eigenvalues --- 0.33242 0.33764 0.34450 0.34540 0.34564 Eigenvalues --- 0.34613 0.34788 0.34982 0.35241 0.35399 Eigenvalues --- 0.35436 0.35476 0.35491 0.35533 0.35701 Eigenvalues --- 0.35949 0.36117 0.36253 0.36916 0.38709 Eigenvalues --- 0.40541 0.41537 0.41992 0.42381 0.43087 Eigenvalues --- 0.43714 0.44735 0.45325 0.45773 0.45944 Eigenvalues --- 0.46365 0.46681 0.47064 0.47201 0.47723 Eigenvalues --- 0.48008 0.48829 0.49813 0.51592 0.52334 Eigenvalues --- 0.52873 0.53821 0.55240 0.55404 0.60129 Eigenvalues --- 0.63523 0.69019 1.22558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.53600641D-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= 1.73132882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 0.00000 0.00000 0.00000 0.00000 1.92362 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13531 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80025 0.00000 0.00000 -0.00000 -0.00000 2.80025 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 -0.00000 0.00000 -0.00000 -0.00000 1.66264 D18 -0.47384 -0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82821 D33 -2.95486 -0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23784 D38 -2.92631 0.00000 0.00000 -0.00000 -0.00000 -2.92632 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.740137D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119652 6.736500 2 9 0 -1.797676 10.945876 2.997544 3 9 0 2.390510 9.338956 -0.058562 4 8 0 1.183786 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056157 5.306932 7 7 0 2.207942 12.979245 4.100045 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547508 3.961798 12.095194 10 6 0 2.998403 12.101597 4.772860 11 6 0 1.013073 12.426442 4.230393 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132836 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082553 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156258 7.391115 8.101589 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795908 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236118 6.214707 10.099587 22 6 0 0.649544 5.596020 10.963729 23 6 0 1.879981 5.119887 10.482092 24 6 0 2.202347 5.275841 9.125382 25 6 0 1.306844 5.895408 8.269761 26 6 0 0.171276 9.633479 2.796608 27 6 0 1.243889 9.246868 1.991606 28 6 0 1.344325 9.730051 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756393 10.512124 2.236405 32 1 0 4.065638 12.236323 4.884285 33 1 0 0.076019 12.806614 3.845961 34 1 0 1.023089 7.875890 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712868 7.262607 9.018677 37 1 0 -1.176801 6.588294 10.491736 38 1 0 0.400917 5.480825 12.013240 39 1 0 3.152185 4.908326 8.751786 40 1 0 1.554223 6.010523 7.220109 41 1 0 1.994662 8.573243 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413907 11.680525 0.572680 44 1 0 -0.909040 10.855427 5.176014 45 1 0 0.183116 9.947465 6.234661 46 1 0 -0.412211 6.443209 3.702363 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231982 7.385324 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391097 3.503074 5.531109 3.007820 0.000000 6 N 6.200217 4.775034 5.633596 3.101025 1.358744 7 N 7.520334 4.625481 5.529833 4.783377 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556211 9 N 9.351186 12.653678 13.340400 9.098175 10.523883 10 C 7.374612 5.243073 5.598603 4.204429 2.082508 11 C 6.329526 3.407683 5.461231 4.115565 1.349483 12 C 3.972568 2.951950 5.859014 2.424748 1.445802 13 C 4.000723 2.869506 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230263 9.542287 5.022859 5.970516 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528820 12.421414 8.058353 9.506626 20 C 3.980181 7.574529 9.568788 4.824404 6.287594 21 C 4.688516 8.675334 10.947516 6.178699 7.348618 22 C 6.063535 9.903027 11.769938 7.065119 8.291152 23 C 6.766138 10.172795 11.365147 6.849171 8.322387 24 C 6.302846 9.257423 10.044359 5.657713 7.403363 25 C 4.991145 7.933570 9.077077 4.512048 6.335762 26 C 5.213996 2.374770 3.628187 2.353366 2.868001 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550737 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899113 30 C 6.842985 2.350162 3.612067 4.793342 4.383286 31 C 5.525125 1.360788 4.067702 3.679825 3.373707 32 H 8.292068 6.293131 5.969298 4.879215 3.124103 33 H 6.254600 2.773606 5.711989 4.661727 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432781 35 H 2.829527 2.319075 6.167315 3.359339 4.030416 36 H 2.444223 7.117449 10.618473 6.084380 6.870754 37 H 4.402483 8.691198 11.471733 6.698460 7.610606 38 H 6.755549 10.769558 12.828565 8.100749 9.168961 39 H 7.133150 9.698682 9.891050 5.820608 7.707215 40 H 4.943004 7.309102 8.047167 3.613121 5.763498 41 H 6.557757 4.515181 2.590805 2.249104 3.844432 42 H 8.805665 4.510377 2.596984 5.986500 5.856564 43 H 7.269891 2.562607 4.511652 5.762013 5.059183 44 H 3.720717 2.354481 6.370832 3.362179 2.057271 45 H 3.610637 3.924192 6.696830 2.601824 2.065474 46 H 4.260965 4.763433 5.512273 2.580576 5.224089 47 H 3.560999 4.511515 6.535876 3.916496 5.947019 48 H 4.658546 3.647251 4.817550 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862647 6.724733 0.000000 9 N 9.888013 12.125643 7.632668 0.000000 10 C 1.326734 1.359329 6.169908 10.962409 0.000000 11 C 2.214935 1.322987 5.803580 11.829145 2.083586 12 C 2.448772 3.601917 3.330255 10.002437 3.475296 13 C 3.204421 4.409229 2.984910 10.042164 4.215347 14 C 4.648532 5.826728 2.474497 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341541 6.713652 16 C 4.973402 6.488397 1.307174 8.894328 6.195681 17 C 6.467073 8.141609 2.311201 7.761575 7.735606 18 C 5.752758 7.664195 1.378963 6.862530 7.069655 19 C 8.949670 11.195126 6.480854 1.169218 10.077604 20 C 6.247243 8.349377 2.458050 5.398906 7.556239 21 C 7.297592 9.366265 3.740245 4.834654 8.572725 22 C 8.050341 10.200529 4.881435 3.514127 9.282593 23 C 7.891255 10.129541 5.089138 2.593052 9.087930 24 C 6.929956 9.197635 4.239409 3.515103 8.134439 25 C 6.046818 8.269176 2.855915 4.836668 7.321644 26 C 3.633944 4.128088 4.444445 11.403097 4.241442 27 C 3.944154 4.393809 5.222555 11.632761 4.354672 28 C 4.908660 4.784603 6.570936 12.964352 4.998314 29 C 5.539909 4.950370 7.233168 14.021229 5.507389 30 C 5.318515 4.702957 6.698451 13.840609 5.409818 31 C 4.423006 4.283355 5.365817 12.594684 4.801929 32 H 2.100422 2.148954 6.894103 10.987876 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457784 5.378919 2.000669 8.222911 4.696403 35 H 5.080274 5.893549 3.324582 10.951770 6.021812 36 H 7.355846 9.004847 3.354755 7.717033 8.605893 37 H 7.713430 9.651656 4.089352 5.638143 8.974095 38 H 8.942980 11.050354 5.844034 3.495024 10.149121 39 H 7.089333 9.363227 4.875243 3.497224 8.221839 40 H 5.459036 7.663239 2.496104 5.651276 6.721299 41 H 3.854004 4.732964 4.983019 10.861470 4.377254 42 H 6.448511 5.622469 8.307770 15.036213 6.265112 43 H 6.099100 5.219844 7.451019 14.729655 6.106332 44 H 3.298063 3.922231 3.824186 10.735828 4.121115 45 H 2.630118 4.224713 2.735021 9.027358 3.834448 46 H 5.626018 7.052881 2.956511 9.606060 6.692952 47 H 6.660810 7.842202 3.453378 10.519913 7.715252 48 H 5.891705 6.772222 4.156459 11.299701 6.749564 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429819 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098263 4.665250 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266447 3.664361 4.344100 19 C 10.825862 8.916105 8.950534 8.913862 9.235410 20 C 7.605853 5.292485 5.289367 4.924616 5.460780 21 C 8.636757 6.387335 6.564554 6.147529 6.741830 22 C 9.598158 7.465667 7.632219 7.344282 7.854454 23 C 9.655103 7.626736 7.652584 7.541517 7.913176 24 C 8.746793 6.739026 6.594035 6.587619 6.859214 25 C 7.684869 5.525035 5.328491 5.224148 5.555848 26 C 3.250386 2.522428 1.519427 2.531617 3.013638 27 C 3.895528 3.607929 2.533545 3.604942 3.644312 28 C 4.458033 4.743728 3.805638 4.753715 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955882 4.385549 3.843104 4.429616 4.712995 31 C 3.282014 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112793 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678849 2.639629 1.925447 2.493356 3.037999 35 H 4.661542 2.758408 2.164188 1.094523 2.151576 36 H 7.967151 5.605674 5.842034 4.944152 5.711158 37 H 8.836512 6.577316 6.873662 6.320317 7.015023 38 H 10.449357 8.352248 8.607471 8.279324 8.827949 39 H 9.029998 7.175155 6.921701 7.060613 7.207597 40 H 7.098962 4.990205 4.577617 4.591206 4.798220 41 H 4.383772 3.860813 2.731997 3.841455 3.759699 42 H 5.329136 6.138611 5.431251 6.169267 6.104893 43 H 4.452582 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684755 4.146543 45 H 3.294123 1.092576 2.170771 2.846437 4.223284 46 H 6.173276 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211959 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997381 9.579113 30 C 5.852583 8.154455 7.944980 12.768298 9.093752 31 C 4.508963 6.789749 6.584483 11.503693 7.752558 32 H 7.061926 8.516987 7.751057 10.185421 8.072726 33 H 5.515818 7.240238 7.079798 11.542849 8.082541 34 H 2.491920 4.253091 3.245573 7.158131 3.854795 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673849 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017663 9.636414 14.026530 10.653505 43 H 6.493649 8.696815 8.632101 13.639712 9.852286 44 H 3.085716 4.702765 4.656280 9.625820 5.809345 45 H 2.637752 3.936116 3.486971 7.938658 4.365462 46 H 2.766987 4.826325 4.181338 8.537343 5.060633 47 H 2.708764 4.544410 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210169 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075178 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116986 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114886 10.198924 9.144988 7.872255 32 H 9.053416 9.629276 9.314301 8.361044 7.699325 33 H 9.091672 10.148114 10.313985 9.439603 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370150 9.180082 8.803833 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005755 44 H 6.799314 7.974221 8.296356 7.510660 6.251656 45 H 5.389517 6.443347 6.650228 5.853002 4.671570 46 H 6.403725 7.387320 7.278052 6.132519 4.910841 47 H 6.747080 7.898794 8.071277 7.124264 5.824657 48 H 7.806996 8.905295 8.910976 7.801741 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128279 5.026599 5.588460 6.201379 6.276366 33 H 3.343502 4.180233 4.582332 4.319474 3.499390 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940002 5.002710 4.066436 36 H 7.256270 8.304995 9.582299 9.978377 9.131672 37 H 8.384836 9.229300 10.591901 11.206381 10.530417 38 H 10.111557 10.739034 12.125670 12.921168 12.414013 39 H 8.165601 8.256184 9.561242 10.672350 10.610100 40 H 5.882662 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884755 4.166896 5.139749 5.204252 4.243255 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367295 3.678296 4.788378 5.529357 5.330208 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130684 3.898245 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765077 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334701 5.232340 0.000000 35 H 2.809101 7.021329 4.432170 3.504574 0.000000 36 H 7.770866 9.369055 8.079040 5.293839 5.189718 37 H 9.150065 9.530315 9.187132 5.767123 6.830591 38 H 11.056213 10.482793 10.976211 7.137427 8.952040 39 H 9.440854 8.336156 9.793511 5.012672 8.070629 40 H 7.102159 7.108014 7.730253 2.716206 5.607878 41 H 3.368908 4.894416 4.872173 3.168251 4.475989 42 H 3.388129 6.874957 5.084828 6.928549 6.007211 43 H 2.136695 6.994588 3.768597 6.552640 4.549413 44 H 2.963521 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338614 7.416754 6.383723 2.593181 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169657 7.585862 5.750036 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490285 42 H 11.039702 12.288914 13.997010 11.662165 9.535603 43 H 9.619780 11.152341 13.138352 11.558964 9.227515 44 H 5.561313 6.821805 8.794885 8.040380 5.806813 45 H 4.831762 5.590715 7.306866 6.367434 4.283755 46 H 5.850438 6.833831 8.405834 6.368473 4.053222 47 H 5.452657 6.920065 8.816277 7.554336 5.194633 48 H 6.739177 8.085938 9.891295 8.070154 5.696595 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213104 4.703866 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473681 6.490514 6.182863 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791017 4.919625 48 H 3.438905 5.178075 4.689221 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7384132914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2854 1467. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2929 2729. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000861 0.000000154 0.000001721 2 9 -0.000001074 0.000000444 0.000001386 3 9 -0.000002945 0.000000292 -0.000001054 4 8 -0.000000533 -0.000000003 -0.000000513 5 7 -0.000000100 0.000000049 -0.000000231 6 7 0.000000335 -0.000000215 -0.000000840 7 7 -0.000000368 -0.000000118 -0.000000596 8 7 0.000000646 -0.000000061 0.000000237 9 7 0.000003352 -0.000001087 -0.000002017 10 6 0.000000013 -0.000000233 -0.000001138 11 6 -0.000000221 0.000000120 -0.000000037 12 6 0.000000015 0.000000016 0.000000329 13 6 -0.000000616 0.000000113 0.000000242 14 6 -0.000000603 0.000000243 0.000000903 15 6 -0.000001247 0.000000351 0.000000752 16 6 -0.000000214 0.000000330 0.000000764 17 6 0.000001280 0.000000071 0.000001143 18 6 0.000001096 -0.000000196 0.000000921 19 6 0.000002453 -0.000000548 -0.000002058 20 6 0.000001739 -0.000000349 -0.000000038 21 6 0.000002311 -0.000000331 -0.000000086 22 6 0.000002651 -0.000000520 -0.000000417 23 6 0.000002620 -0.000000756 -0.000001081 24 6 0.000001617 -0.000000490 -0.000001417 25 6 0.000001167 -0.000000350 -0.000000634 26 6 -0.000001375 0.000000300 0.000000171 27 6 -0.000001800 0.000000217 -0.000000463 28 6 -0.000002507 0.000000345 -0.000000433 29 6 -0.000002700 0.000000479 0.000000159 30 6 -0.000002213 0.000000508 0.000000799 31 6 -0.000001586 0.000000437 0.000000773 32 1 0.000000063 -0.000000346 -0.000001709 33 1 -0.000000404 0.000000148 0.000000558 34 1 -0.000000147 -0.000000065 -0.000000419 35 1 -0.000000654 0.000000365 0.000001386 36 1 0.000001848 -0.000000014 0.000001546 37 1 0.000002585 -0.000000323 0.000000668 38 1 0.000003283 -0.000000619 -0.000000305 39 1 0.000001405 -0.000000595 -0.000001864 40 1 0.000000712 -0.000000300 -0.000000887 41 1 -0.000001689 0.000000109 -0.000000901 42 1 -0.000003224 0.000000566 0.000000124 43 1 -0.000002352 0.000000638 0.000001254 44 1 0.000000091 0.000000160 0.000000899 45 1 0.000000581 -0.000000058 0.000000232 46 1 -0.000001177 0.000000235 0.000000217 47 1 -0.000001199 0.000000439 0.000001194 48 1 -0.000001776 0.000000445 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000042 Search for a local minimum. Step number 126 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 27 28 29 30 126 Trust test= 0.00D+00 RLast= 4.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00267 0.00321 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01694 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02413 Eigenvalues --- 0.02448 0.02622 0.03494 0.04420 0.04701 Eigenvalues --- 0.04984 0.05228 0.05344 0.05477 0.05616 Eigenvalues --- 0.05631 0.05939 0.06502 0.06930 0.07056 Eigenvalues --- 0.07612 0.07967 0.08615 0.09748 0.12617 Eigenvalues --- 0.14980 0.15680 0.15899 0.15928 0.15976 Eigenvalues --- 0.15994 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16516 0.16917 Eigenvalues --- 0.19254 0.19857 0.20134 0.21886 0.22087 Eigenvalues --- 0.22530 0.22915 0.23361 0.23802 0.23978 Eigenvalues --- 0.24214 0.24619 0.24878 0.24992 0.25064 Eigenvalues --- 0.25080 0.25361 0.25859 0.25944 0.28389 Eigenvalues --- 0.29472 0.29965 0.31004 0.31690 0.32271 Eigenvalues --- 0.33233 0.33771 0.34450 0.34540 0.34565 Eigenvalues --- 0.34613 0.34789 0.34981 0.35240 0.35400 Eigenvalues --- 0.35435 0.35477 0.35491 0.35533 0.35701 Eigenvalues --- 0.35950 0.36113 0.36258 0.36913 0.38705 Eigenvalues --- 0.40547 0.41541 0.41983 0.42390 0.43084 Eigenvalues --- 0.43705 0.44738 0.45337 0.45779 0.45937 Eigenvalues --- 0.46363 0.46680 0.47072 0.47207 0.47718 Eigenvalues --- 0.48005 0.48837 0.49814 0.51553 0.52331 Eigenvalues --- 0.52852 0.53831 0.55208 0.55399 0.60019 Eigenvalues --- 0.63577 0.69027 1.22555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.26107824D-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= 1.73847887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000221 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13530 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04144 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80025 0.00000 0.00000 0.00000 0.00000 2.80026 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66264 -0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82821 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23784 0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92632 0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.258808D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889985 8.119653 6.736500 2 9 0 -1.797674 10.945877 2.997546 3 9 0 2.390510 9.338956 -0.058563 4 8 0 1.183787 8.321249 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380306 11.056158 5.306927 7 7 0 2.207938 12.979248 4.100043 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547506 3.961796 12.095194 10 6 0 2.998402 12.101599 4.772855 11 6 0 1.013070 12.426444 4.230395 12 6 0 0.044739 10.325492 5.218952 13 6 0 0.056100 9.132835 4.226555 14 6 0 -1.258606 8.306154 4.409905 15 6 0 -1.273471 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795906 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739150 21 6 0 -0.236119 6.214708 10.099587 22 6 0 0.649543 5.596020 10.963730 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202346 5.275839 9.125382 25 6 0 1.306843 5.895406 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246867 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598506 0.148765 30 6 0 -0.658588 10.996629 0.942511 31 6 0 -0.756392 10.512125 2.236406 32 1 0 4.065637 12.236326 4.884277 33 1 0 0.076014 12.806615 3.845966 34 1 0 1.023090 7.875888 5.318509 35 1 0 -2.099671 8.957344 4.151949 36 1 0 -2.712868 7.262610 9.018677 37 1 0 -1.176801 6.588296 10.491737 38 1 0 0.400917 5.480826 12.013241 39 1 0 3.152184 4.908324 8.751786 40 1 0 1.554222 6.010522 7.220109 41 1 0 1.994662 8.573241 2.384644 42 1 0 0.525785 10.954943 -0.868325 43 1 0 -1.413905 11.680527 0.572682 44 1 0 -0.909040 10.855424 5.176016 45 1 0 0.183119 9.947464 6.234662 46 1 0 -0.412209 6.443208 3.702364 47 1 0 -2.183657 6.497908 3.645907 48 1 0 -1.231980 7.385323 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503071 5.531110 3.007821 0.000000 6 N 6.200218 4.775030 5.633593 3.101025 1.358744 7 N 7.520332 4.625475 5.529834 4.783379 2.198820 8 N 2.566809 5.243834 7.462096 2.828108 4.556212 9 N 9.351185 12.653676 13.340400 9.098175 10.523884 10 C 7.374612 5.243067 5.598600 4.204430 2.082508 11 C 6.329522 3.407679 5.461234 4.115567 1.349483 12 C 3.972567 2.951949 5.859015 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767920 3.930311 5.580556 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230261 9.542287 5.022859 5.970515 18 C 2.547479 6.286254 8.831758 4.135874 5.498199 19 C 8.184978 11.528818 12.421415 8.058352 9.506627 20 C 3.980181 7.574528 9.568789 4.824405 6.287595 21 C 4.688516 8.675333 10.947516 6.178699 7.348619 22 C 6.063535 9.903026 11.769939 7.065119 8.291152 23 C 6.766138 10.172793 11.365148 6.849171 8.322388 24 C 6.302846 9.257421 10.044359 5.657713 7.403365 25 C 4.991145 7.933569 9.077078 4.512048 6.335764 26 C 5.213995 2.374770 3.628187 2.353366 2.868000 27 C 6.393243 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774683 3.621964 2.354609 4.942811 4.899112 30 C 6.842984 2.350162 3.612067 4.793342 4.383284 31 C 5.525123 1.360788 4.067702 3.679825 3.373704 32 H 8.292069 6.293125 5.969293 4.879216 3.124103 33 H 6.254594 2.773602 5.711996 4.661730 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432783 35 H 2.829527 2.319076 6.167314 3.359339 4.030416 36 H 2.444223 7.117447 10.618472 6.084380 6.870753 37 H 4.402483 8.691196 11.471733 6.698460 7.610606 38 H 6.755549 10.769556 12.828565 8.100749 9.168962 39 H 7.133149 9.698681 9.891051 5.820608 7.707217 40 H 4.943004 7.309102 8.047168 3.613121 5.763500 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805664 4.510377 2.596984 5.986500 5.856562 43 H 7.269889 2.562607 4.511652 5.762013 5.059180 44 H 3.720712 2.354482 6.370833 3.362179 2.057271 45 H 3.610638 3.924192 6.696830 2.601823 2.065474 46 H 4.260965 4.763435 5.512274 2.580576 5.224090 47 H 3.561000 4.511517 6.535875 3.916496 5.947019 48 H 4.658547 3.647253 4.817548 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862650 6.724734 0.000000 9 N 9.888017 12.125647 7.632667 0.000000 10 C 1.326734 1.359329 6.169911 10.962415 0.000000 11 C 2.214936 1.322987 5.803580 11.829146 2.083586 12 C 2.448772 3.601917 3.330254 10.002435 3.475296 13 C 3.204420 4.409230 2.984910 10.042163 4.215346 14 C 4.648532 5.826728 2.474496 10.051657 5.714828 15 C 5.694153 6.874412 3.148752 10.341540 6.713651 16 C 4.973403 6.488396 1.307174 8.894327 6.195682 17 C 6.467075 8.141608 2.311201 7.761575 7.735607 18 C 5.752761 7.664196 1.378963 6.862529 7.069658 19 C 8.949674 11.195129 6.480854 1.169218 10.077610 20 C 6.247247 8.349378 2.458050 5.398906 7.556243 21 C 7.297596 9.366266 3.740245 4.834654 8.572729 22 C 8.050345 10.200531 4.881435 3.514127 9.282597 23 C 7.891260 10.129544 5.089138 2.593051 9.087935 24 C 6.929960 9.197639 4.239409 3.515103 8.134444 25 C 6.046823 8.269179 2.855915 4.836668 7.321649 26 C 3.633941 4.128087 4.444445 11.403096 4.241439 27 C 3.944151 4.393810 5.222555 11.632761 4.354670 28 C 4.908656 4.784602 6.570936 12.964352 4.998311 29 C 5.539904 4.950367 7.233168 14.021228 5.507383 30 C 5.318510 4.702952 6.698450 13.840608 5.409812 31 C 4.423002 4.283351 5.365817 12.594683 4.801924 32 H 2.100422 2.148954 6.894107 10.987885 1.081461 33 H 3.241646 2.153940 6.143613 12.582998 3.145874 34 H 3.457786 5.378922 2.000670 8.222910 4.696406 35 H 5.080274 5.893547 3.324582 10.951769 6.021811 36 H 7.355849 9.004845 3.354755 7.717034 8.605894 37 H 7.713433 9.651656 4.089352 5.638143 8.974098 38 H 8.942984 11.050356 5.844034 3.495024 10.149126 39 H 7.089338 9.363232 4.875242 3.497223 8.221846 40 H 5.459041 7.663243 2.496103 5.651275 6.721304 41 H 3.854003 4.732967 4.983019 10.861470 4.377254 42 H 6.448506 5.622467 8.307770 15.036213 6.265106 43 H 6.099094 5.219838 7.451018 14.729653 6.106325 44 H 3.298064 3.922230 3.824183 10.735825 4.121115 45 H 2.630119 4.224713 2.735020 9.027356 3.834448 46 H 5.626018 7.052882 2.956510 9.606058 6.692952 47 H 6.660810 7.842201 3.453378 10.519912 7.715251 48 H 5.891703 6.772222 4.156458 11.299700 6.749562 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910387 2.514891 1.500273 2.483938 17 C 7.098260 4.665248 4.789989 3.907889 4.700732 18 C 6.752678 4.300407 4.266446 3.664361 4.344100 19 C 10.825863 8.916103 8.950533 8.913861 9.235409 20 C 7.605853 5.292483 5.289367 4.924616 5.460779 21 C 8.636756 6.387334 6.564553 6.147528 6.741829 22 C 9.598158 7.465666 7.632218 7.344281 7.854454 23 C 9.655104 7.626735 7.652583 7.541517 7.913175 24 C 8.746795 6.739025 6.594034 6.587618 6.859212 25 C 7.684870 5.525034 5.328491 5.224147 5.555847 26 C 3.250387 2.522428 1.519427 2.531617 3.013639 27 C 3.895531 3.607930 2.533545 3.604942 3.644312 28 C 4.458035 4.743729 3.805638 4.753714 4.658000 29 C 4.512473 5.090793 4.347780 5.118880 5.137957 30 C 3.955880 4.385549 3.843104 4.429616 4.712996 31 C 3.282012 3.093900 2.554071 3.137296 3.689571 32 H 3.127599 4.464405 5.112792 6.634670 7.549706 33 H 1.081845 2.835849 3.693495 4.727937 5.891461 34 H 4.678851 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967148 5.605672 5.842033 4.944152 5.711158 37 H 8.836510 6.577314 6.873662 6.320317 7.015023 38 H 10.449356 8.352247 8.607470 8.279324 8.827949 39 H 9.030001 7.175154 6.921701 7.060612 7.207595 40 H 7.098964 4.990204 4.577616 4.591206 4.798219 41 H 4.383776 3.860814 2.731997 3.841455 3.759698 42 H 5.329137 6.138611 5.431251 6.169267 6.104894 43 H 4.452579 5.054858 4.690676 5.112220 5.449767 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846438 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693312 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714308 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805855 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426641 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579113 30 C 5.852583 8.154454 7.944980 12.768297 9.093751 31 C 4.508962 6.789748 6.584483 11.503692 7.752557 32 H 7.061928 8.516990 7.751061 10.185429 8.072732 33 H 5.515815 7.240233 7.079795 11.542848 8.082539 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115619 4.249226 4.327121 9.800125 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993505 42 H 7.629356 10.017662 9.636414 14.026529 10.653505 43 H 6.493648 8.696813 8.632100 13.639711 9.852286 44 H 3.085713 4.702760 4.656277 9.625817 5.809342 45 H 2.637753 3.936116 3.486971 7.938656 4.365461 46 H 2.766987 4.826325 4.181338 8.537341 5.060632 47 H 2.708764 4.544411 4.408677 9.406182 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116986 28 C 10.163064 11.090746 10.831127 9.572625 8.489510 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339114 11.458734 11.488430 10.386132 9.141880 31 C 8.975973 10.114886 10.198923 9.144988 7.872255 32 H 9.053422 9.629283 9.314308 8.361052 7.699332 33 H 9.091669 10.148112 10.313984 9.439603 8.297572 34 H 5.215730 6.099660 5.915437 4.758485 3.565490 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370150 9.180082 8.803833 7.506900 6.502192 42 H 11.972694 12.989645 12.834083 11.616249 10.474425 43 H 11.046460 12.216911 12.332400 11.280336 10.005754 44 H 6.799311 7.974217 8.296353 7.510658 6.251654 45 H 5.389515 6.443345 6.650226 5.853001 4.671569 46 H 6.403724 7.387319 7.278051 6.132517 4.910839 47 H 6.747080 7.898794 8.071277 7.124262 5.824656 48 H 7.806996 8.905294 8.910975 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128276 5.026596 5.588455 6.201372 6.276358 33 H 3.343504 4.180238 4.582337 4.319478 3.499392 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729709 3.991279 4.940000 5.002709 4.066435 36 H 7.256270 8.304995 9.582298 9.978376 9.131671 37 H 8.384835 9.229300 10.591900 11.206380 10.530416 38 H 10.111557 10.739034 12.125670 12.921167 12.414012 39 H 8.165600 8.256184 9.561242 10.672351 10.610099 40 H 5.882662 6.156905 7.513082 8.506369 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166897 5.139751 5.204254 4.243257 45 H 3.452382 4.429401 5.663513 6.124897 5.460410 46 H 3.367296 3.678297 4.788379 5.529358 5.330210 47 H 4.012335 4.694845 5.621115 5.981810 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765072 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334704 5.232342 0.000000 35 H 2.809101 7.021328 4.432169 3.504574 0.000000 36 H 7.770865 9.369057 8.079034 5.293839 5.189718 37 H 9.150064 9.530320 9.187127 5.767123 6.830592 38 H 11.056212 10.482800 10.976208 7.137427 8.952040 39 H 9.440854 8.336164 9.793513 5.012671 8.070628 40 H 7.102159 7.108020 7.730254 2.716206 5.607878 41 H 3.368908 4.894414 4.872179 3.168252 4.475988 42 H 3.388129 6.874948 5.084832 6.928549 6.007210 43 H 2.136695 6.994580 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558614 3.554021 2.463539 45 H 4.145790 4.704931 3.727209 2.415847 3.244867 46 H 4.338615 7.416754 6.383724 2.593180 3.061133 47 H 4.487507 8.574187 6.704172 3.870356 2.512361 48 H 3.169658 7.585859 5.750038 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490286 42 H 11.039701 12.288914 13.997010 11.662165 9.535604 43 H 9.619778 11.152340 13.138351 11.558964 9.227514 44 H 5.561309 6.821801 8.794882 8.040377 5.806811 45 H 4.831762 5.590714 7.306865 6.367432 4.283753 46 H 5.850439 6.833830 8.405833 6.368471 4.053221 47 H 5.452658 6.920066 8.816278 7.554335 5.194632 48 H 6.739177 8.085938 9.891294 8.070152 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629428 6.213105 4.703867 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473681 6.490515 6.182865 4.678263 4.364260 47 H 4.832820 6.898154 6.074272 4.791016 4.919626 48 H 3.438903 5.178075 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696895 0.0645943 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 3124.7385487129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2941 937. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 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 0.000000678 0.000000209 0.000001732 2 9 -0.000001099 0.000000448 0.000001394 3 9 -0.000002948 0.000000296 -0.000001057 4 8 -0.000000579 0.000000006 -0.000000500 5 7 -0.000000026 -0.000000008 -0.000000169 6 7 0.000000210 -0.000000215 -0.000000900 7 7 -0.000000310 -0.000000062 -0.000000635 8 7 0.000000507 -0.000000027 0.000000322 9 7 0.000003118 -0.000000912 -0.000002233 10 6 -0.000000010 -0.000000233 -0.000001104 11 6 -0.000000226 0.000000036 -0.000000008 12 6 0.000000060 0.000000041 0.000000339 13 6 -0.000000607 0.000000144 0.000000215 14 6 -0.000000566 0.000000244 0.000000867 15 6 -0.000001230 0.000000352 0.000000748 16 6 0.000000085 0.000000156 0.000000958 17 6 0.000001350 0.000000026 0.000001234 18 6 0.000001121 -0.000000098 0.000000535 19 6 0.000003079 -0.000001004 -0.000001477 20 6 0.000001576 -0.000000267 -0.000000092 21 6 0.000002282 -0.000000341 0.000000020 22 6 0.000002547 -0.000000474 -0.000000383 23 6 0.000002337 -0.000000578 -0.000001222 24 6 0.000001701 -0.000000508 -0.000001516 25 6 0.000001196 -0.000000324 -0.000000801 26 6 -0.000001337 0.000000262 0.000000184 27 6 -0.000001831 0.000000223 -0.000000430 28 6 -0.000002491 0.000000331 -0.000000441 29 6 -0.000002696 0.000000484 0.000000144 30 6 -0.000002224 0.000000524 0.000000777 31 6 -0.000001572 0.000000417 0.000000793 32 1 0.000000086 -0.000000335 -0.000001704 33 1 -0.000000435 0.000000181 0.000000538 34 1 -0.000000154 -0.000000052 -0.000000437 35 1 -0.000000678 0.000000389 0.000001370 36 1 0.000001817 -0.000000007 0.000001566 37 1 0.000002568 -0.000000314 0.000000664 38 1 0.000003302 -0.000000632 -0.000000283 39 1 0.000001468 -0.000000625 -0.000001867 40 1 0.000000711 -0.000000300 -0.000000888 41 1 -0.000001688 0.000000113 -0.000000902 42 1 -0.000003221 0.000000568 0.000000118 43 1 -0.000002355 0.000000638 0.000001252 44 1 0.000000089 0.000000158 0.000000897 45 1 0.000000577 -0.000000054 0.000000215 46 1 -0.000001190 0.000000247 0.000000218 47 1 -0.000001214 0.000000431 0.000001196 48 1 -0.000001776 0.000000444 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 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 0.000000333 RMS 0.000000029 Search for a local minimum. Step number 127 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 28 29 30 127 Trust test= 0.00D+00 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00268 0.00319 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01692 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02121 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02447 0.02621 0.03496 0.04420 0.04703 Eigenvalues --- 0.04984 0.05227 0.05345 0.05476 0.05616 Eigenvalues --- 0.05631 0.05939 0.06509 0.06930 0.07044 Eigenvalues --- 0.07614 0.07967 0.08609 0.09748 0.12617 Eigenvalues --- 0.14980 0.15685 0.15898 0.15930 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16009 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16520 0.16922 Eigenvalues --- 0.19256 0.19851 0.20130 0.21892 0.22087 Eigenvalues --- 0.22530 0.22914 0.23363 0.23811 0.23967 Eigenvalues --- 0.24217 0.24614 0.24882 0.24995 0.25066 Eigenvalues --- 0.25085 0.25371 0.25846 0.25941 0.28393 Eigenvalues --- 0.29471 0.29957 0.30989 0.31703 0.32282 Eigenvalues --- 0.33235 0.33770 0.34450 0.34540 0.34565 Eigenvalues --- 0.34612 0.34788 0.34980 0.35241 0.35400 Eigenvalues --- 0.35437 0.35478 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36118 0.36263 0.36911 0.38695 Eigenvalues --- 0.40556 0.41545 0.42010 0.42400 0.43084 Eigenvalues --- 0.43702 0.44747 0.45334 0.45773 0.45942 Eigenvalues --- 0.46365 0.46680 0.47075 0.47212 0.47719 Eigenvalues --- 0.48008 0.48828 0.49797 0.51572 0.52340 Eigenvalues --- 0.52868 0.53817 0.55202 0.55403 0.60012 Eigenvalues --- 0.63529 0.69034 1.22592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.74096922D-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= 1.73771280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000117 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 -0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13530 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 -0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80026 -0.00000 0.00000 -0.00000 -0.00000 2.80026 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 -0.00000 0.00000 -0.00000 -0.00000 1.66265 D18 -0.47384 -0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23785 D38 -2.92631 -0.00000 0.00000 -0.00000 -0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.982054D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889985 8.119654 6.736500 2 9 0 -1.797675 10.945876 2.997545 3 9 0 2.390511 9.338957 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306930 7 7 0 2.207939 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961795 12.095194 10 6 0 2.998402 12.101599 4.772858 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258606 8.306154 4.409905 15 6 0 -1.273471 7.082552 3.494816 16 6 0 -1.413322 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795906 4.484094 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236118 6.214708 10.099587 22 6 0 0.649544 5.596021 10.963730 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202346 5.275838 9.125381 25 6 0 1.306842 5.895406 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246868 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598506 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756393 10.512124 2.236405 32 1 0 4.065637 12.236326 4.884281 33 1 0 0.076016 12.806614 3.845963 34 1 0 1.023090 7.875889 5.318509 35 1 0 -2.099671 8.957344 4.151949 36 1 0 -2.712867 7.262610 9.018677 37 1 0 -1.176800 6.588297 10.491737 38 1 0 0.400917 5.480826 12.013241 39 1 0 3.152183 4.908322 8.751785 40 1 0 1.554221 6.010521 7.220108 41 1 0 1.994662 8.573243 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413907 11.680525 0.572681 44 1 0 -0.909040 10.855425 5.176015 45 1 0 0.183117 9.947465 6.234662 46 1 0 -0.412209 6.443208 3.702364 47 1 0 -2.183657 6.497908 3.645908 48 1 0 -1.231980 7.385323 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391095 3.503073 5.531109 3.007821 0.000000 6 N 6.200217 4.775033 5.633594 3.101025 1.358744 7 N 7.520331 4.625479 5.529833 4.783378 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653678 13.340401 9.098175 10.523885 10 C 7.374611 5.243070 5.598601 4.204430 2.082508 11 C 6.329523 3.407681 5.461232 4.115566 1.349483 12 C 3.972566 2.951950 5.859014 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767920 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230261 9.542287 5.022858 5.970514 18 C 2.547479 6.286254 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421415 8.058353 9.506628 20 C 3.980181 7.574528 9.568789 4.824405 6.287595 21 C 4.688515 8.675333 10.947516 6.178699 7.348618 22 C 6.063535 9.903026 11.769938 7.065119 8.291152 23 C 6.766138 10.172794 11.365148 6.849172 8.322388 24 C 6.302846 9.257422 10.044359 5.657714 7.403365 25 C 4.991145 7.933570 9.077078 4.512048 6.335765 26 C 5.213995 2.374770 3.628187 2.353366 2.868000 27 C 6.393243 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774683 3.621964 2.354609 4.942811 4.899112 30 C 6.842984 2.350162 3.612067 4.793342 4.383285 31 C 5.525123 1.360788 4.067702 3.679825 3.373706 32 H 8.292067 6.293128 5.969296 4.879216 3.124103 33 H 6.254596 2.773604 5.711992 4.661728 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829527 2.319075 6.167315 3.359339 4.030416 36 H 2.444223 7.117447 10.618472 6.084380 6.870752 37 H 4.402483 8.691196 11.471733 6.698459 7.610605 38 H 6.755549 10.769557 12.828565 8.100749 9.168961 39 H 7.133149 9.698682 9.891051 5.820608 7.707219 40 H 4.943004 7.309103 8.047168 3.613122 5.763501 41 H 6.557757 4.515181 2.590805 2.249104 3.844432 42 H 8.805664 4.510377 2.596984 5.986500 5.856563 43 H 7.269889 2.562607 4.511652 5.762013 5.059181 44 H 3.720713 2.354481 6.370833 3.362179 2.057271 45 H 3.610636 3.924192 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512274 2.580576 5.224089 47 H 3.561000 4.511516 6.535875 3.916496 5.947019 48 H 4.658547 3.647252 4.817549 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888017 12.125646 7.632668 0.000000 10 C 1.326734 1.359329 6.169910 10.962414 0.000000 11 C 2.214936 1.322987 5.803581 11.829147 2.083586 12 C 2.448772 3.601917 3.330255 10.002437 3.475296 13 C 3.204421 4.409230 2.984910 10.042164 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694153 6.874412 3.148752 10.341540 6.713652 16 C 4.973403 6.488396 1.307174 8.894328 6.195681 17 C 6.467073 8.141607 2.311201 7.761575 7.735606 18 C 5.752759 7.664195 1.378963 6.862530 7.069656 19 C 8.949673 11.195129 6.480854 1.169218 10.077609 20 C 6.247246 8.349378 2.458050 5.398906 7.556241 21 C 7.297594 9.366265 3.740245 4.834654 8.572727 22 C 8.050343 10.200530 4.881435 3.514128 9.282595 23 C 7.891259 10.129544 5.089138 2.593052 9.087934 24 C 6.929960 9.197639 4.239409 3.515104 8.134443 25 C 6.046822 8.269179 2.855915 4.836669 7.321648 26 C 3.633942 4.128088 4.444445 11.403097 4.241440 27 C 3.944153 4.393809 5.222555 11.632761 4.354671 28 C 4.908658 4.784602 6.570936 12.964353 4.998313 29 C 5.539907 4.950369 7.233168 14.021229 5.507386 30 C 5.318512 4.702955 6.698451 13.840609 5.409816 31 C 4.423004 4.283353 5.365817 12.594684 4.801927 32 H 2.100422 2.148954 6.894105 10.987883 1.081461 33 H 3.241646 2.153940 6.143614 12.583000 3.145874 34 H 3.457785 5.378921 2.000670 8.222911 4.696404 35 H 5.080274 5.893548 3.324582 10.951770 6.021812 36 H 7.355846 9.004845 3.354755 7.717034 8.605892 37 H 7.713430 9.651655 4.089351 5.638144 8.974095 38 H 8.942981 11.050354 5.844034 3.495024 10.149123 39 H 7.089338 9.363233 4.875243 3.497224 8.221845 40 H 5.459041 7.663244 2.496103 5.651276 6.721304 41 H 3.854003 4.732965 4.983019 10.861471 4.377254 42 H 6.448508 5.622468 8.307770 15.036214 6.265110 43 H 6.099097 5.219841 7.451019 14.729655 6.106329 44 H 3.298064 3.922231 3.824185 10.735827 4.121115 45 H 2.630118 4.224713 2.735021 9.027358 3.834448 46 H 5.626018 7.052882 2.956510 9.606058 6.692952 47 H 6.660810 7.842201 3.453377 10.519912 7.715251 48 H 5.891704 6.772222 4.156458 11.299700 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910387 2.514891 1.500273 2.483938 17 C 7.098260 4.665248 4.789988 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825864 8.916105 8.950535 8.913862 9.235409 20 C 7.605854 5.292484 5.289367 4.924616 5.460779 21 C 8.636756 6.387334 6.564553 6.147528 6.741829 22 C 9.598158 7.465666 7.632218 7.344281 7.854453 23 C 9.655105 7.626736 7.652584 7.541517 7.913175 24 C 8.746796 6.739026 6.594035 6.587618 6.859212 25 C 7.684871 5.525035 5.328491 5.224147 5.555847 26 C 3.250386 2.522428 1.519427 2.531617 3.013639 27 C 3.895529 3.607929 2.533545 3.604942 3.644312 28 C 4.458034 4.743728 3.805638 4.753714 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093901 2.554071 3.137296 3.689571 32 H 3.127599 4.464405 5.112792 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037998 35 H 4.661542 2.758408 2.164188 1.094523 2.151576 36 H 7.967148 5.605672 5.842033 4.944151 5.711158 37 H 8.836510 6.577314 6.873661 6.320316 7.015023 38 H 10.449356 8.352247 8.607470 8.279324 8.827948 39 H 9.030002 7.175156 6.921702 7.060612 7.207594 40 H 7.098965 4.990206 4.577617 4.591206 4.798218 41 H 4.383773 3.860813 2.731997 3.841455 3.759699 42 H 5.329136 6.138611 5.431251 6.169267 6.104894 43 H 4.452581 5.054858 4.690676 5.112220 5.449767 44 H 2.656465 1.091955 2.190955 2.684754 4.146543 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537503 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337650 6.778674 27 C 4.872101 7.234411 6.583382 10.630255 7.426640 28 C 6.122747 8.518882 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997381 9.579112 30 C 5.852583 8.154454 7.944980 12.768298 9.093752 31 C 4.508962 6.789748 6.584483 11.503693 7.752557 32 H 7.061927 8.516987 7.751059 10.185427 8.072730 33 H 5.515816 7.240235 7.079796 11.542850 8.082540 34 H 2.491920 4.253091 3.245573 7.158131 3.854795 35 H 2.115619 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631487 2.673849 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332194 9.902368 6.993504 42 H 7.629356 10.017662 9.636414 14.026530 10.653504 43 H 6.493649 8.696813 8.632100 13.639712 9.852286 44 H 3.085714 4.702761 4.656278 9.625820 5.809344 45 H 2.637752 3.936115 3.486971 7.938658 4.365462 46 H 2.766987 4.826325 4.181337 8.537341 5.060632 47 H 2.708764 4.544411 4.408677 9.406182 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073875 9.123140 9.075178 7.947807 6.724440 27 C 8.782014 9.704686 9.461762 8.220612 7.116986 28 C 10.163064 11.090746 10.831128 9.572625 8.489510 29 C 10.892958 11.918254 11.787623 10.588484 9.427119 30 C 10.339114 11.458735 11.488431 10.386133 9.141881 31 C 8.975973 10.114886 10.198923 9.144988 7.872255 32 H 9.053418 9.629280 9.314306 8.361050 7.699330 33 H 9.091670 10.148113 10.313985 9.439604 8.297573 34 H 5.215730 6.099660 5.915438 4.758486 3.565490 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302637 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370150 9.180082 8.803833 7.506900 6.502192 42 H 11.972694 12.989645 12.834083 11.616249 10.474425 43 H 11.046460 12.216911 12.332401 11.280336 10.005755 44 H 6.799312 7.974219 8.296355 7.510660 6.251655 45 H 5.389516 6.443346 6.650228 5.853003 4.671570 46 H 6.403724 7.387318 7.278050 6.132517 4.910839 47 H 6.747080 7.898794 8.071276 7.124262 5.824656 48 H 7.806996 8.905294 8.910974 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201376 6.276362 33 H 3.343503 4.180235 4.582334 4.319476 3.499391 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729709 3.991279 4.940001 5.002709 4.066435 36 H 7.256270 8.304995 9.582298 9.978376 9.131671 37 H 8.384835 9.229300 10.591900 11.206380 10.530415 38 H 10.111557 10.739034 12.125670 12.921168 12.414012 39 H 8.165601 8.256185 9.561243 10.672351 10.610100 40 H 5.882662 6.156906 7.513083 8.506369 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884755 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367296 3.678297 4.788379 5.529358 5.330209 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504574 0.000000 36 H 7.770865 9.369055 8.079036 5.293839 5.189718 37 H 9.150063 9.530316 9.187128 5.767122 6.830591 38 H 11.056213 10.482796 10.976209 7.137427 8.952040 39 H 9.440855 8.336163 9.793514 5.012672 8.070628 40 H 7.102159 7.108020 7.730255 2.716207 5.607878 41 H 3.368908 4.894415 4.872176 3.168251 4.475988 42 H 3.388129 6.874953 5.084830 6.928549 6.007210 43 H 2.136695 6.994585 3.768597 6.552640 4.549413 44 H 2.963521 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244866 46 H 4.338615 7.416754 6.383724 2.593180 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169658 7.585860 5.750037 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928781 10.237819 7.437203 5.490287 42 H 11.039701 12.288914 13.997010 11.662166 9.535604 43 H 9.619778 11.152340 13.138351 11.558965 9.227515 44 H 5.561310 6.821802 8.794883 8.040380 5.806813 45 H 4.831761 5.590713 7.306865 6.367435 4.283756 46 H 5.850439 6.833830 8.405833 6.368471 4.053220 47 H 5.452659 6.920066 8.816277 7.554334 5.194631 48 H 6.739177 8.085937 9.891294 8.070152 5.696592 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473682 6.490515 6.182865 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696895 0.0645943 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 3124.7384850680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1649 1392. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 0.000000221 0.000001740 2 9 -0.000001104 0.000000459 0.000001401 3 9 -0.000002946 0.000000293 -0.000001055 4 8 -0.000000567 0.000000009 -0.000000489 5 7 0.000000008 -0.000000079 -0.000000150 6 7 0.000000140 -0.000000191 -0.000000882 7 7 -0.000000232 -0.000000078 -0.000000601 8 7 0.000000441 -0.000000016 0.000000330 9 7 0.000003105 -0.000000913 -0.000002250 10 6 -0.000000005 -0.000000180 -0.000001169 11 6 -0.000000254 0.000000041 0.000000009 12 6 0.000000072 0.000000062 0.000000319 13 6 -0.000000619 0.000000150 0.000000197 14 6 -0.000000599 0.000000275 0.000000840 15 6 -0.000001234 0.000000354 0.000000752 16 6 0.000000170 0.000000133 0.000000921 17 6 0.000001349 0.000000000 0.000001284 18 6 0.000001109 -0.000000061 0.000000477 19 6 0.000002956 -0.000000896 -0.000001591 20 6 0.000001539 -0.000000261 -0.000000061 21 6 0.000002317 -0.000000381 0.000000123 22 6 0.000002690 -0.000000536 -0.000000431 23 6 0.000002319 -0.000000580 -0.000001220 24 6 0.000001703 -0.000000546 -0.000001344 25 6 0.000001270 -0.000000357 -0.000000800 26 6 -0.000001347 0.000000257 0.000000210 27 6 -0.000001832 0.000000225 -0.000000434 28 6 -0.000002491 0.000000339 -0.000000445 29 6 -0.000002708 0.000000486 0.000000152 30 6 -0.000002220 0.000000527 0.000000762 31 6 -0.000001553 0.000000408 0.000000785 32 1 0.000000071 -0.000000344 -0.000001710 33 1 -0.000000453 0.000000179 0.000000531 34 1 -0.000000142 -0.000000066 -0.000000433 35 1 -0.000000678 0.000000377 0.000001378 36 1 0.000001824 -0.000000006 0.000001551 37 1 0.000002565 -0.000000309 0.000000653 38 1 0.000003293 -0.000000620 -0.000000316 39 1 0.000001441 -0.000000610 -0.000001878 40 1 0.000000709 -0.000000292 -0.000000909 41 1 -0.000001683 0.000000108 -0.000000906 42 1 -0.000003222 0.000000567 0.000000121 43 1 -0.000002352 0.000000638 0.000001255 44 1 0.000000092 0.000000153 0.000000903 45 1 0.000000576 -0.000000052 0.000000213 46 1 -0.000001184 0.000000239 0.000000218 47 1 -0.000001212 0.000000432 0.000001196 48 1 -0.000001777 0.000000445 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 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 0.000000116 RMS 0.000000012 Search for a local minimum. Step number 128 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 29 30 128 Trust test= 0.00D+00 RLast= 4.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00173 0.00268 0.00321 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02121 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02412 Eigenvalues --- 0.02448 0.02621 0.03494 0.04420 0.04702 Eigenvalues --- 0.04983 0.05227 0.05343 0.05476 0.05616 Eigenvalues --- 0.05631 0.05939 0.06505 0.06928 0.07045 Eigenvalues --- 0.07615 0.07965 0.08609 0.09748 0.12618 Eigenvalues --- 0.14983 0.15683 0.15896 0.15929 0.15979 Eigenvalues --- 0.15993 0.15998 0.16002 0.16009 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16519 0.16918 Eigenvalues --- 0.19253 0.19851 0.20131 0.21897 0.22090 Eigenvalues --- 0.22532 0.22914 0.23364 0.23812 0.23968 Eigenvalues --- 0.24212 0.24614 0.24885 0.24995 0.25066 Eigenvalues --- 0.25082 0.25372 0.25848 0.25942 0.28390 Eigenvalues --- 0.29470 0.29952 0.30985 0.31711 0.32284 Eigenvalues --- 0.33236 0.33766 0.34450 0.34540 0.34565 Eigenvalues --- 0.34613 0.34788 0.34981 0.35241 0.35400 Eigenvalues --- 0.35437 0.35478 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36118 0.36265 0.36908 0.38686 Eigenvalues --- 0.40560 0.41551 0.41998 0.42394 0.43084 Eigenvalues --- 0.43705 0.44752 0.45329 0.45787 0.45951 Eigenvalues --- 0.46368 0.46682 0.47075 0.47211 0.47720 Eigenvalues --- 0.48009 0.48824 0.49798 0.51576 0.52348 Eigenvalues --- 0.52877 0.53814 0.55217 0.55405 0.60055 Eigenvalues --- 0.63521 0.69027 1.22600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.12333541D-14. 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= 1.73067488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000164 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 -0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 -0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 0.00000 0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 -0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 -0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04144 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80026 0.00000 0.00000 0.00000 0.00000 2.80026 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66265 0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82820 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23785 0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92631 0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13607 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 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=-7.854592D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119652 6.736500 2 9 0 -1.797674 10.945877 2.997546 3 9 0 2.390510 9.338956 -0.058563 4 8 0 1.183787 8.321249 4.467298 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380306 11.056157 5.306928 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961798 12.095195 10 6 0 2.998403 12.101597 4.772856 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044739 10.325492 5.218951 13 6 0 0.056100 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409905 15 6 0 -1.273472 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156258 7.391116 8.101588 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484096 11.367616 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649543 5.596020 10.963729 23 6 0 1.879980 5.119887 10.482092 24 6 0 2.202347 5.275841 9.125382 25 6 0 1.306843 5.895408 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243889 9.246867 1.991605 28 6 0 1.344325 9.730051 0.695735 29 6 0 0.411942 10.598506 0.148765 30 6 0 -0.658589 10.996629 0.942511 31 6 0 -0.756392 10.512125 2.236406 32 1 0 4.065638 12.236324 4.884279 33 1 0 0.076016 12.806615 3.845965 34 1 0 1.023090 7.875888 5.318508 35 1 0 -2.099671 8.957344 4.151950 36 1 0 -2.712868 7.262608 9.018676 37 1 0 -1.176802 6.588294 10.491736 38 1 0 0.400916 5.480824 12.013241 39 1 0 3.152185 4.908327 8.751787 40 1 0 1.554223 6.010524 7.220109 41 1 0 1.994661 8.573241 2.384643 42 1 0 0.525785 10.954943 -0.868325 43 1 0 -1.413906 11.680527 0.572682 44 1 0 -0.909039 10.855425 5.176016 45 1 0 0.183119 9.947464 6.234662 46 1 0 -0.412210 6.443208 3.702363 47 1 0 -2.183658 6.497908 3.645907 48 1 0 -1.231981 7.385324 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391097 3.503072 5.531110 3.007821 0.000000 6 N 6.200219 4.775031 5.633594 3.101025 1.358744 7 N 7.520333 4.625477 5.529834 4.783379 2.198820 8 N 2.566809 5.243834 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340401 9.098175 10.523884 10 C 7.374613 5.243069 5.598601 4.204430 2.082509 11 C 6.329524 3.407680 5.461233 4.115567 1.349483 12 C 3.972568 2.951949 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930311 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230262 9.542287 5.022859 5.970516 18 C 2.547479 6.286254 8.831758 4.135874 5.498199 19 C 8.184979 11.528819 12.421415 8.058353 9.506627 20 C 3.980181 7.574528 9.568789 4.824405 6.287595 21 C 4.688515 8.675333 10.947516 6.178699 7.348619 22 C 6.063535 9.903026 11.769939 7.065119 8.291152 23 C 6.766138 10.172794 11.365148 6.849171 8.322387 24 C 6.302846 9.257421 10.044359 5.657713 7.403363 25 C 4.991145 7.933569 9.077078 4.512047 6.335762 26 C 5.213995 2.374770 3.628187 2.353366 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774683 3.621964 2.354609 4.942811 4.899112 30 C 6.842984 2.350162 3.612067 4.793342 4.383284 31 C 5.525124 1.360788 4.067702 3.679825 3.373705 32 H 8.292070 6.293127 5.969295 4.879216 3.124103 33 H 6.254597 2.773603 5.711995 4.661729 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829528 2.319076 6.167314 3.359339 4.030416 36 H 2.444223 7.117448 10.618472 6.084380 6.870754 37 H 4.402483 8.691197 11.471733 6.698460 7.610607 38 H 6.755549 10.769557 12.828566 8.100750 9.168962 39 H 7.133149 9.698681 9.891051 5.820607 7.707215 40 H 4.943004 7.309101 8.047167 3.613121 5.763498 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805664 4.510377 2.596984 5.986500 5.856562 43 H 7.269890 2.562607 4.511652 5.762013 5.059180 44 H 3.720714 2.354481 6.370833 3.362179 2.057271 45 H 3.610639 3.924192 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512274 2.580576 5.224089 47 H 3.560999 4.511516 6.535875 3.916496 5.947019 48 H 4.658546 3.647252 4.817548 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125645 7.632668 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214936 1.322987 5.803580 11.829145 2.083586 12 C 2.448772 3.601917 3.330254 10.002435 3.475296 13 C 3.204420 4.409230 2.984910 10.042163 4.215346 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694153 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467075 8.141608 2.311201 7.761575 7.735608 18 C 5.752760 7.664196 1.378963 6.862530 7.069657 19 C 8.949673 11.195128 6.480855 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398907 7.556242 21 C 7.297595 9.366266 3.740245 4.834654 8.572729 22 C 8.050344 10.200530 4.881435 3.514128 9.282596 23 C 7.891258 10.129543 5.089138 2.593052 9.087933 24 C 6.929957 9.197636 4.239409 3.515104 8.134441 25 C 6.046820 8.269177 2.855915 4.836669 7.321647 26 C 3.633941 4.128088 4.444445 11.403097 4.241439 27 C 3.944152 4.393810 5.222555 11.632761 4.354671 28 C 4.908657 4.784603 6.570936 12.964353 4.998312 29 C 5.539905 4.950368 7.233168 14.021229 5.507385 30 C 5.318511 4.702954 6.698450 13.840609 5.409814 31 C 4.423003 4.283352 5.365817 12.594683 4.801925 32 H 2.100422 2.148954 6.894106 10.987882 1.081461 33 H 3.241646 2.153940 6.143613 12.582998 3.145874 34 H 3.457785 5.378921 2.000670 8.222911 4.696405 35 H 5.080274 5.893548 3.324582 10.951770 6.021811 36 H 7.355849 9.004846 3.354755 7.717034 8.605895 37 H 7.713434 9.651657 4.089352 5.638144 8.974099 38 H 8.942983 11.050356 5.844035 3.495024 10.149126 39 H 7.089335 9.363229 4.875243 3.497224 8.221842 40 H 5.459037 7.663240 2.496103 5.651276 6.721300 41 H 3.854003 4.732967 4.983019 10.861471 4.377254 42 H 6.448507 5.622467 8.307770 15.036214 6.265108 43 H 6.099096 5.219839 7.451018 14.729654 6.106327 44 H 3.298064 3.922231 3.824184 10.735825 4.121115 45 H 2.630118 4.224713 2.735020 9.027356 3.834448 46 H 5.626018 7.052882 2.956510 9.606059 6.692952 47 H 6.660810 7.842201 3.453378 10.519913 7.715251 48 H 5.891704 6.772222 4.156458 11.299701 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858885 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098261 4.665249 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825863 8.916103 8.950534 8.913862 9.235410 20 C 7.605853 5.292483 5.289367 4.924616 5.460779 21 C 8.636757 6.387334 6.564554 6.147528 6.741829 22 C 9.598158 7.465666 7.632218 7.344281 7.854454 23 C 9.655103 7.626735 7.652584 7.541517 7.913176 24 C 8.746793 6.739024 6.594034 6.587618 6.859213 25 C 7.684869 5.525033 5.328490 5.224148 5.555848 26 C 3.250387 2.522428 1.519427 2.531617 3.013639 27 C 3.895530 3.607929 2.533545 3.604942 3.644312 28 C 4.458035 4.743728 3.805638 4.753714 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093900 2.554071 3.137296 3.689571 32 H 3.127599 4.464405 5.112792 6.634670 7.549706 33 H 1.081845 2.835849 3.693495 4.727938 5.891461 34 H 4.678851 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151575 36 H 7.967149 5.605673 5.842034 4.944152 5.711158 37 H 8.836512 6.577315 6.873662 6.320317 7.015023 38 H 10.449357 8.352247 8.607471 8.279324 8.827949 39 H 9.029998 7.175153 6.921700 7.060612 7.207596 40 H 7.098962 4.990203 4.577616 4.591206 4.798220 41 H 4.383775 3.860814 2.731997 3.841455 3.759698 42 H 5.329137 6.138611 5.431251 6.169267 6.104893 43 H 4.452580 5.054858 4.690676 5.112220 5.449767 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846438 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734396 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153755 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630255 7.426641 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997381 9.579112 30 C 5.852583 8.154454 7.944980 12.768298 9.093751 31 C 4.508962 6.789749 6.584483 11.503693 7.752557 32 H 7.061927 8.516990 7.751060 10.185426 8.072730 33 H 5.515816 7.240235 7.079796 11.542848 8.082539 34 H 2.491921 4.253092 3.245573 7.158131 3.854795 35 H 2.115619 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580091 2.163560 38 H 6.867421 5.048700 4.643533 2.673253 3.409375 39 H 6.178458 5.896318 4.631488 2.673849 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152148 41 H 4.902845 7.163170 6.332194 9.902368 6.993504 42 H 7.629356 10.017662 9.636414 14.026530 10.653504 43 H 6.493649 8.696814 8.632100 13.639712 9.852286 44 H 3.085714 4.702762 4.656278 9.625818 5.809342 45 H 2.637753 3.936117 3.486971 7.938656 4.365461 46 H 2.766987 4.826325 4.181338 8.537343 5.060633 47 H 2.708764 4.544410 4.408677 9.406184 5.572383 48 H 3.437421 5.731246 5.398540 10.210169 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404512 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704687 9.461762 8.220612 7.116986 28 C 10.163064 11.090746 10.831128 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488430 10.386132 9.141880 31 C 8.975973 10.114886 10.198923 9.144987 7.872254 32 H 9.053421 9.629282 9.314306 8.361048 7.699328 33 H 9.091670 10.148112 10.313983 9.439601 8.297571 34 H 5.215730 6.099661 5.915438 4.758485 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873787 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873623 3.397041 2.142402 1.084536 41 H 8.370150 9.180082 8.803834 7.506899 6.502192 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216911 12.332400 11.280335 10.005754 44 H 6.799312 7.974218 8.296353 7.510657 6.251653 45 H 5.389516 6.443345 6.650226 5.853000 4.671568 46 H 6.403724 7.387319 7.278052 6.132519 4.910840 47 H 6.747080 7.898794 8.071278 7.124264 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128277 5.026597 5.588456 6.201374 6.276360 33 H 3.343504 4.180237 4.582336 4.319477 3.499391 34 H 3.189779 3.605082 4.991107 5.874725 5.631733 35 H 2.729709 3.991279 4.940001 5.002709 4.066435 36 H 7.256270 8.304995 9.582299 9.978376 9.131671 37 H 8.384835 9.229300 10.591901 11.206381 10.530416 38 H 10.111557 10.739034 12.125671 12.921168 12.414012 39 H 8.165600 8.256184 9.561242 10.672350 10.610099 40 H 5.882661 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166897 5.139750 5.204253 4.243256 45 H 3.452382 4.429401 5.663513 6.124897 5.460410 46 H 3.367295 3.678297 4.788379 5.529358 5.330209 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765073 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021328 4.432169 3.504574 0.000000 36 H 7.770865 9.369058 8.079036 5.293840 5.189718 37 H 9.150064 9.530320 9.187129 5.767123 6.830592 38 H 11.056213 10.482799 10.976209 7.137428 8.952040 39 H 9.440853 8.336159 9.793511 5.012671 8.070628 40 H 7.102158 7.108016 7.730252 2.716205 5.607878 41 H 3.368908 4.894415 4.872178 3.168251 4.475988 42 H 3.388129 6.874950 5.084831 6.928549 6.007210 43 H 2.136695 6.994582 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415846 3.244866 46 H 4.338615 7.416754 6.383724 2.593180 3.061133 47 H 4.487507 8.574187 6.704172 3.870356 2.512361 48 H 3.169658 7.585860 5.750038 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237820 7.437202 5.490286 42 H 11.039701 12.288914 13.997010 11.662165 9.535603 43 H 9.619779 11.152341 13.138352 11.558964 9.227514 44 H 5.561310 6.821803 8.794883 8.040377 5.806810 45 H 4.831763 5.590715 7.306865 6.367431 4.283752 46 H 5.850438 6.833830 8.405834 6.368473 4.053222 47 H 5.452658 6.920065 8.816278 7.554337 5.194634 48 H 6.739177 8.085937 9.891295 8.070154 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629428 6.213105 4.703867 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473681 6.490515 6.182865 4.678264 4.364260 47 H 4.832820 6.898154 6.074271 4.791016 4.919626 48 H 3.438903 5.178075 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696896 0.0645943 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 3124.7384807423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2943 2795. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3035 1533. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 0.000000228 0.000001729 2 9 -0.000001101 0.000000452 0.000001395 3 9 -0.000002949 0.000000297 -0.000001053 4 8 -0.000000570 0.000000001 -0.000000483 5 7 0.000000029 -0.000000033 -0.000000150 6 7 0.000000176 -0.000000204 -0.000000897 7 7 -0.000000268 -0.000000070 -0.000000620 8 7 0.000000456 -0.000000002 0.000000327 9 7 0.000003188 -0.000000968 -0.000002167 10 6 -0.000000007 -0.000000215 -0.000001126 11 6 -0.000000279 0.000000034 -0.000000015 12 6 0.000000062 0.000000057 0.000000330 13 6 -0.000000613 0.000000145 0.000000211 14 6 -0.000000599 0.000000265 0.000000857 15 6 -0.000001232 0.000000349 0.000000748 16 6 0.000000154 0.000000140 0.000000905 17 6 0.000001327 0.000000022 0.000001273 18 6 0.000001137 -0.000000093 0.000000484 19 6 0.000002645 -0.000000687 -0.000001901 20 6 0.000001577 -0.000000277 -0.000000050 21 6 0.000002325 -0.000000393 0.000000157 22 6 0.000002849 -0.000000597 -0.000000487 23 6 0.000002446 -0.000000659 -0.000001119 24 6 0.000001650 -0.000000559 -0.000001183 25 6 0.000001320 -0.000000389 -0.000000769 26 6 -0.000001344 0.000000262 0.000000190 27 6 -0.000001835 0.000000228 -0.000000428 28 6 -0.000002487 0.000000332 -0.000000446 29 6 -0.000002702 0.000000485 0.000000150 30 6 -0.000002224 0.000000525 0.000000775 31 6 -0.000001558 0.000000413 0.000000784 32 1 0.000000075 -0.000000340 -0.000001704 33 1 -0.000000439 0.000000181 0.000000538 34 1 -0.000000150 -0.000000056 -0.000000443 35 1 -0.000000673 0.000000378 0.000001378 36 1 0.000001819 -0.000000010 0.000001565 37 1 0.000002548 -0.000000299 0.000000647 38 1 0.000003272 -0.000000603 -0.000000349 39 1 0.000001399 -0.000000588 -0.000001891 40 1 0.000000697 -0.000000289 -0.000000912 41 1 -0.000001685 0.000000111 -0.000000909 42 1 -0.000003222 0.000000566 0.000000120 43 1 -0.000002354 0.000000637 0.000001253 44 1 0.000000091 0.000000159 0.000000899 45 1 0.000000573 -0.000000057 0.000000214 46 1 -0.000001186 0.000000242 0.000000217 47 1 -0.000001210 0.000000434 0.000001196 48 1 -0.000001777 0.000000444 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 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 0.000000240 RMS 0.000000020 Search for a local minimum. Step number 129 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 30 129 Trust test= 0.00D+00 RLast= 4.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00173 0.00268 0.00320 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02413 Eigenvalues --- 0.02448 0.02621 0.03495 0.04420 0.04702 Eigenvalues --- 0.04982 0.05226 0.05343 0.05477 0.05616 Eigenvalues --- 0.05631 0.05939 0.06508 0.06928 0.07045 Eigenvalues --- 0.07616 0.07967 0.08609 0.09748 0.12617 Eigenvalues --- 0.14984 0.15683 0.15898 0.15929 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16520 0.16919 Eigenvalues --- 0.19254 0.19853 0.20135 0.21896 0.22090 Eigenvalues --- 0.22531 0.22914 0.23364 0.23811 0.23968 Eigenvalues --- 0.24212 0.24614 0.24885 0.24995 0.25066 Eigenvalues --- 0.25083 0.25375 0.25847 0.25942 0.28391 Eigenvalues --- 0.29470 0.29951 0.30985 0.31710 0.32284 Eigenvalues --- 0.33237 0.33765 0.34450 0.34540 0.34565 Eigenvalues --- 0.34612 0.34788 0.34981 0.35241 0.35400 Eigenvalues --- 0.35436 0.35477 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36119 0.36263 0.36910 0.38699 Eigenvalues --- 0.40555 0.41552 0.42021 0.42390 0.43085 Eigenvalues --- 0.43703 0.44751 0.45336 0.45772 0.45939 Eigenvalues --- 0.46365 0.46682 0.47076 0.47211 0.47719 Eigenvalues --- 0.48008 0.48831 0.49801 0.51578 0.52340 Eigenvalues --- 0.52869 0.53811 0.55211 0.55406 0.60044 Eigenvalues --- 0.63519 0.69027 1.22601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.38248082D-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= 1.73331582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000132 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 3.29310 0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 -0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 -0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 -0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24899 0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13531 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 -0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 -0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80026 -0.00000 0.00000 -0.00000 -0.00000 2.80025 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 -0.00000 0.00000 -0.00000 -0.00000 1.66265 D18 -0.47384 -0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82820 D33 -2.95486 0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23785 D38 -2.92631 -0.00000 0.00000 -0.00000 -0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 -0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00008 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 -0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.556789D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889985 8.119653 6.736500 2 9 0 -1.797675 10.945876 2.997545 3 9 0 2.390511 9.338956 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306930 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961796 12.095194 10 6 0 2.998402 12.101598 4.772858 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409905 15 6 0 -1.273471 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156257 7.391117 8.101589 18 6 0 -0.861793 7.022199 7.818944 19 6 0 2.795907 4.484095 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236118 6.214708 10.099587 22 6 0 0.649544 5.596020 10.963729 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202346 5.275839 9.125381 25 6 0 1.306843 5.895406 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246868 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598506 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756393 10.512124 2.236405 32 1 0 4.065637 12.236325 4.884281 33 1 0 0.076016 12.806614 3.845963 34 1 0 1.023090 7.875889 5.318509 35 1 0 -2.099671 8.957344 4.151949 36 1 0 -2.712867 7.262610 9.018677 37 1 0 -1.176801 6.588296 10.491737 38 1 0 0.400917 5.480826 12.013241 39 1 0 3.152184 4.908323 8.751786 40 1 0 1.554222 6.010522 7.220109 41 1 0 1.994662 8.573242 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572681 44 1 0 -0.909040 10.855425 5.176015 45 1 0 0.183117 9.947465 6.234662 46 1 0 -0.412210 6.443208 3.702364 47 1 0 -2.183658 6.497908 3.645908 48 1 0 -1.231980 7.385323 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503073 5.531109 3.007821 0.000000 6 N 6.200217 4.775033 5.633595 3.101025 1.358744 7 N 7.520332 4.625478 5.529833 4.783378 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340400 9.098175 10.523884 10 C 7.374611 5.243070 5.598602 4.204430 2.082509 11 C 6.329523 3.407681 5.461232 4.115566 1.349483 12 C 3.972567 2.951950 5.859014 2.424748 1.445802 13 C 4.000722 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767920 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230261 9.542287 5.022858 5.970515 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421415 8.058353 9.506627 20 C 3.980181 7.574528 9.568789 4.824405 6.287595 21 C 4.688515 8.675334 10.947516 6.178699 7.348618 22 C 6.063535 9.903026 11.769938 7.065119 8.291152 23 C 6.766138 10.172794 11.365148 6.849171 8.322388 24 C 6.302846 9.257422 10.044359 5.657714 7.403365 25 C 4.991145 7.933570 9.077078 4.512048 6.335764 26 C 5.213995 2.374770 3.628187 2.353366 2.868000 27 C 6.393243 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774683 3.621964 2.354609 4.942811 4.899112 30 C 6.842984 2.350162 3.612067 4.793342 4.383285 31 C 5.525124 1.360788 4.067702 3.679825 3.373705 32 H 8.292068 6.293128 5.969296 4.879216 3.124103 33 H 6.254596 2.773604 5.711992 4.661728 2.134167 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829527 2.319075 6.167315 3.359339 4.030416 36 H 2.444223 7.117448 10.618472 6.084380 6.870753 37 H 4.402483 8.691197 11.471733 6.698459 7.610605 38 H 6.755549 10.769557 12.828565 8.100749 9.168961 39 H 7.133149 9.698682 9.891051 5.820608 7.707218 40 H 4.943004 7.309102 8.047168 3.613122 5.763500 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805664 4.510377 2.596984 5.986500 5.856563 43 H 7.269890 2.562607 4.511652 5.762013 5.059181 44 H 3.720714 2.354482 6.370833 3.362179 2.057271 45 H 3.610637 3.924193 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512274 2.580576 5.224089 47 H 3.561000 4.511516 6.535876 3.916496 5.947019 48 H 4.658547 3.647252 4.817549 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125646 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214936 1.322987 5.803581 11.829146 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694153 6.874412 3.148752 10.341540 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467074 8.141607 2.311201 7.761575 7.735606 18 C 5.752759 7.664195 1.378963 6.862529 7.069656 19 C 8.949673 11.195128 6.480854 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398906 7.556241 21 C 7.297594 9.366265 3.740245 4.834654 8.572727 22 C 8.050343 10.200530 4.881435 3.514127 9.282595 23 C 7.891258 10.129543 5.089138 2.593052 9.087933 24 C 6.929959 9.197638 4.239409 3.515103 8.134443 25 C 6.046821 8.269179 2.855915 4.836668 7.321648 26 C 3.633942 4.128088 4.444445 11.403097 4.241440 27 C 3.944153 4.393809 5.222555 11.632761 4.354671 28 C 4.908658 4.784602 6.570936 12.964352 4.998313 29 C 5.539907 4.950369 7.233168 14.021229 5.507386 30 C 5.318512 4.702955 6.698451 13.840609 5.409815 31 C 4.423004 4.283353 5.365817 12.594684 4.801927 32 H 2.100422 2.148954 6.894105 10.987882 1.081461 33 H 3.241646 2.153940 6.143614 12.582999 3.145874 34 H 3.457785 5.378921 2.000670 8.222911 4.696404 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355847 9.004845 3.354755 7.717034 8.605893 37 H 7.713431 9.651656 4.089352 5.638143 8.974096 38 H 8.942982 11.050355 5.844035 3.495024 10.149124 39 H 7.089337 9.363232 4.875243 3.497223 8.221844 40 H 5.459040 7.663243 2.496104 5.651276 6.721303 41 H 3.854003 4.732966 4.983019 10.861470 4.377254 42 H 6.448508 5.622468 8.307770 15.036213 6.265109 43 H 6.099097 5.219841 7.451019 14.729654 6.106329 44 H 3.298064 3.922231 3.824185 10.735827 4.121115 45 H 2.630118 4.224713 2.735021 9.027358 3.834448 46 H 5.626018 7.052882 2.956510 9.606058 6.692952 47 H 6.660810 7.842202 3.453378 10.519912 7.715252 48 H 5.891704 6.772222 4.156458 11.299700 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098261 4.665248 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825864 8.916104 8.950534 8.913862 9.235409 20 C 7.605854 5.292484 5.289367 4.924616 5.460779 21 C 8.636757 6.387334 6.564553 6.147528 6.741829 22 C 9.598158 7.465666 7.632218 7.344281 7.854453 23 C 9.655104 7.626736 7.652584 7.541517 7.913175 24 C 8.746795 6.739026 6.594035 6.587618 6.859212 25 C 7.684871 5.525035 5.328491 5.224148 5.555847 26 C 3.250386 2.522428 1.519427 2.531617 3.013639 27 C 3.895529 3.607929 2.533545 3.604942 3.644312 28 C 4.458034 4.743728 3.805638 4.753714 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093901 2.554071 3.137296 3.689571 32 H 3.127599 4.464405 5.112792 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037998 35 H 4.661542 2.758408 2.164188 1.094523 2.151576 36 H 7.967148 5.605672 5.842033 4.944152 5.711158 37 H 8.836511 6.577314 6.873662 6.320316 7.015023 38 H 10.449356 8.352247 8.607471 8.279324 8.827949 39 H 9.030001 7.175156 6.921701 7.060612 7.207595 40 H 7.098964 4.990205 4.577617 4.591206 4.798219 41 H 4.383773 3.860813 2.731997 3.841455 3.759699 42 H 5.329136 6.138611 5.431251 6.169267 6.104894 43 H 4.452581 5.054858 4.690676 5.112220 5.449767 44 H 2.656465 1.091955 2.190955 2.684754 4.146543 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226819 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997381 9.579112 30 C 5.852583 8.154454 7.944980 12.768298 9.093752 31 C 4.508962 6.789748 6.584483 11.503693 7.752558 32 H 7.061927 8.516988 7.751059 10.185426 8.072729 33 H 5.515816 7.240235 7.079796 11.542850 8.082540 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115619 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631487 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017662 9.636414 14.026530 10.653504 43 H 6.493649 8.696814 8.632101 13.639712 9.852286 44 H 3.085714 4.702762 4.656278 9.625819 5.809344 45 H 2.637752 3.936115 3.486971 7.938658 4.365462 46 H 2.766987 4.826325 4.181337 8.537341 5.060632 47 H 2.708764 4.544411 4.408677 9.406182 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427599 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782014 9.704686 9.461762 8.220612 7.116986 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892958 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975973 10.114886 10.198923 9.144988 7.872255 32 H 9.053419 9.629280 9.314305 8.361050 7.699329 33 H 9.091670 10.148113 10.313985 9.439604 8.297573 34 H 5.215730 6.099660 5.915438 4.758486 3.565490 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146269 1.084693 2.159241 3.409824 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142402 1.084536 41 H 8.370150 9.180082 8.803833 7.506900 6.502192 42 H 11.972695 12.989645 12.834083 11.616249 10.474425 43 H 11.046461 12.216911 12.332401 11.280336 10.005755 44 H 6.799312 7.974219 8.296355 7.510660 6.251655 45 H 5.389516 6.443346 6.650227 5.853002 4.671570 46 H 6.403724 7.387318 7.278051 6.132517 4.910839 47 H 6.747080 7.898794 8.071277 7.124262 5.824656 48 H 7.806996 8.905294 8.910975 7.801739 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201376 6.276362 33 H 3.343503 4.180235 4.582334 4.319476 3.499391 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729709 3.991279 4.940001 5.002710 4.066435 36 H 7.256270 8.304995 9.582298 9.978376 9.131671 37 H 8.384835 9.229300 10.591900 11.206380 10.530416 38 H 10.111557 10.739034 12.125670 12.921168 12.414012 39 H 8.165601 8.256185 9.561242 10.672351 10.610100 40 H 5.882662 6.156905 7.513082 8.506369 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367295 3.678297 4.788379 5.529358 5.330209 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130683 3.898244 4.278013 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504574 0.000000 36 H 7.770865 9.369055 8.079036 5.293839 5.189718 37 H 9.150064 9.530317 9.187129 5.767123 6.830592 38 H 11.056213 10.482796 10.976209 7.137427 8.952040 39 H 9.440854 8.336162 9.793513 5.012672 8.070628 40 H 7.102159 7.108018 7.730254 2.716207 5.607878 41 H 3.368908 4.894415 4.872176 3.168251 4.475988 42 H 3.388129 6.874953 5.084830 6.928549 6.007210 43 H 2.136695 6.994584 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244866 46 H 4.338615 7.416755 6.383724 2.593180 3.061133 47 H 4.487507 8.574187 6.704172 3.870356 2.512361 48 H 3.169658 7.585860 5.750037 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232511 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490286 42 H 11.039701 12.288914 13.997010 11.662165 9.535604 43 H 9.619778 11.152340 13.138352 11.558965 9.227515 44 H 5.561310 6.821803 8.794883 8.040379 5.806813 45 H 4.831761 5.590714 7.306865 6.367434 4.283755 46 H 5.850438 6.833830 8.405833 6.368471 4.053220 47 H 5.452658 6.920066 8.816277 7.554335 5.194632 48 H 6.739177 8.085938 9.891294 8.070152 5.696593 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473682 6.490515 6.182864 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418590 0.0696895 0.0645943 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 3124.7384839313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1276 226. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 1 cycles NFock= 1 Conv=0.78D-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 0.000000500 0.000000271 0.000001756 2 9 -0.000001112 0.000000462 0.000001405 3 9 -0.000002952 0.000000296 -0.000001052 4 8 -0.000000585 0.000000009 -0.000000464 5 7 0.000000073 -0.000000094 -0.000000119 6 7 0.000000094 -0.000000187 -0.000000911 7 7 -0.000000229 -0.000000037 -0.000000626 8 7 0.000000339 -0.000000002 0.000000381 9 7 0.000003044 -0.000000870 -0.000002300 10 6 -0.000000007 -0.000000220 -0.000001138 11 6 -0.000000285 0.000000013 0.000000008 12 6 0.000000089 0.000000071 0.000000325 13 6 -0.000000606 0.000000154 0.000000194 14 6 -0.000000601 0.000000292 0.000000790 15 6 -0.000001224 0.000000352 0.000000749 16 6 0.000000410 0.000000005 0.000001051 17 6 0.000001313 -0.000000006 0.000001344 18 6 0.000001194 0.000000016 0.000000157 19 6 0.000002999 -0.000000925 -0.000001575 20 6 0.000001464 -0.000000229 -0.000000063 21 6 0.000002311 -0.000000423 0.000000317 22 6 0.000002832 -0.000000590 -0.000000491 23 6 0.000002262 -0.000000556 -0.000001195 24 6 0.000001699 -0.000000579 -0.000001189 25 6 0.000001405 -0.000000400 -0.000000895 26 6 -0.000001339 0.000000248 0.000000204 27 6 -0.000001843 0.000000232 -0.000000427 28 6 -0.000002482 0.000000327 -0.000000438 29 6 -0.000002694 0.000000484 0.000000143 30 6 -0.000002231 0.000000533 0.000000767 31 6 -0.000001546 0.000000397 0.000000789 32 1 0.000000085 -0.000000336 -0.000001708 33 1 -0.000000454 0.000000188 0.000000528 34 1 -0.000000140 -0.000000062 -0.000000450 35 1 -0.000000693 0.000000389 0.000001373 36 1 0.000001799 -0.000000009 0.000001581 37 1 0.000002532 -0.000000290 0.000000631 38 1 0.000003273 -0.000000604 -0.000000355 39 1 0.000001422 -0.000000593 -0.000001905 40 1 0.000000688 -0.000000277 -0.000000924 41 1 -0.000001687 0.000000112 -0.000000912 42 1 -0.000003222 0.000000568 0.000000117 43 1 -0.000002356 0.000000640 0.000001254 44 1 0.000000077 0.000000159 0.000000900 45 1 0.000000572 -0.000000051 0.000000200 46 1 -0.000001189 0.000000246 0.000000220 47 1 -0.000001219 0.000000430 0.000001199 48 1 -0.000001778 0.000000446 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000032 Search for a local minimum. Step number 130 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 130 Trust test= 0.00D+00 RLast= 3.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00268 0.00320 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02413 Eigenvalues --- 0.02448 0.02621 0.03495 0.04420 0.04702 Eigenvalues --- 0.04982 0.05226 0.05343 0.05477 0.05616 Eigenvalues --- 0.05631 0.05939 0.06508 0.06928 0.07045 Eigenvalues --- 0.07616 0.07967 0.08609 0.09748 0.12617 Eigenvalues --- 0.14984 0.15683 0.15898 0.15929 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16520 0.16919 Eigenvalues --- 0.19254 0.19853 0.20135 0.21896 0.22090 Eigenvalues --- 0.22531 0.22914 0.23364 0.23811 0.23968 Eigenvalues --- 0.24212 0.24614 0.24885 0.24995 0.25066 Eigenvalues --- 0.25083 0.25375 0.25847 0.25942 0.28391 Eigenvalues --- 0.29470 0.29951 0.30985 0.31710 0.32284 Eigenvalues --- 0.33237 0.33765 0.34450 0.34540 0.34565 Eigenvalues --- 0.34612 0.34788 0.34981 0.35241 0.35400 Eigenvalues --- 0.35436 0.35477 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36119 0.36263 0.36910 0.38699 Eigenvalues --- 0.40555 0.41552 0.42021 0.42390 0.43085 Eigenvalues --- 0.43703 0.44751 0.45336 0.45772 0.45939 Eigenvalues --- 0.46365 0.46682 0.47076 0.47211 0.47719 Eigenvalues --- 0.48008 0.48831 0.49801 0.51578 0.52340 Eigenvalues --- 0.52869 0.53811 0.55211 0.55406 0.60044 Eigenvalues --- 0.63519 0.69027 1.22601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.93896801D-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= 1.73331582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000444 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 3.29310 0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 0.00000 0.00000 0.00000 0.00000 2.57152 R4 2.54687 -0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 -0.00000 0.00000 -0.00000 -0.00000 1.84064 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 -0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83511 0.00000 0.00000 0.00000 0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 0.00000 0.00000 0.00000 0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R34 2.65238 0.00000 0.00000 0.00000 0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61744 0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 -0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 -0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 -0.00000 -0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 -0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 -0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 0.00000 0.00000 1.94044 A28 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 -0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24899 0.00000 0.00000 0.00000 0.00000 2.24900 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A51 2.11130 -0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 -0.00000 -0.00000 2.09631 A58 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13531 0.00000 0.00000 0.00000 0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 -0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D9 3.04144 -0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 -0.00000 -0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80025 0.00000 0.00000 -0.00000 -0.00000 2.80025 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82820 D33 -2.95486 0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 -0.00000 0.00000 -0.00000 -0.00000 1.23785 D38 -2.92631 0.00000 0.00000 -0.00000 -0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 -0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 -0.00000 -0.00000 -3.07998 D42 -3.10029 0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 -0.00000 -0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 -0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 -0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00007 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22773 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 3.11587 -0.00000 0.00000 0.00000 0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D74 -0.13607 0.00000 0.00000 0.00000 0.00000 -0.13606 D75 -0.14396 0.00000 0.00000 0.00000 0.00000 -0.14396 D76 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D77 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D89 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D102 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D103 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D104 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D105 0.00828 0.00000 0.00000 -0.00000 -0.00000 0.00828 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.291410D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889988 8.119648 6.736499 2 9 0 -1.797674 10.945878 2.997546 3 9 0 2.390508 9.338955 -0.058563 4 8 0 1.183786 8.321248 4.467298 5 7 0 1.089595 11.288345 4.951493 6 7 0 2.380307 11.056154 5.306929 7 7 0 2.207944 12.979244 4.100044 8 7 0 -0.464177 7.306557 6.529533 9 7 0 3.547509 3.961802 12.095196 10 6 0 2.998406 12.101594 4.772858 11 6 0 1.013075 12.426442 4.230394 12 6 0 0.044740 10.325492 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258608 8.306155 4.409906 15 6 0 -1.273475 7.082554 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156259 7.391112 8.101587 18 6 0 -0.861794 7.022198 7.818943 19 6 0 2.795908 4.484100 11.367616 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236121 6.214702 10.099586 22 6 0 0.649542 5.596017 10.963729 23 6 0 1.879981 5.119889 10.482093 24 6 0 2.202350 5.275848 9.125384 25 6 0 1.306846 5.895413 8.269763 26 6 0 0.171276 9.633479 2.796608 27 6 0 1.243888 9.246867 1.991605 28 6 0 1.344324 9.730051 0.695735 29 6 0 0.411941 10.598506 0.148764 30 6 0 -0.658589 10.996629 0.942511 31 6 0 -0.756393 10.512125 2.236406 32 1 0 4.065641 12.236319 4.884281 33 1 0 0.076021 12.806614 3.845963 34 1 0 1.023089 7.875888 5.318508 35 1 0 -2.099672 8.957346 4.151951 36 1 0 -2.712870 7.262602 9.018675 37 1 0 -1.176806 6.588285 10.491734 38 1 0 0.400913 5.480818 12.013239 39 1 0 3.152190 4.908337 8.751789 40 1 0 1.554227 6.010533 7.220111 41 1 0 1.994660 8.573241 2.384643 42 1 0 0.525784 10.954943 -0.868325 43 1 0 -1.413906 11.680528 0.572682 44 1 0 -0.909038 10.855426 5.176015 45 1 0 0.183118 9.947464 6.234661 46 1 0 -0.412213 6.443209 3.702362 47 1 0 -2.183661 6.497910 3.645908 48 1 0 -1.231985 7.385326 2.445365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812535 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667500 4.235322 4.793258 0.000000 5 N 5.391101 3.503073 5.531109 3.007820 0.000000 6 N 6.200222 4.775033 5.633595 3.101025 1.358744 7 N 7.520338 4.625480 5.529833 4.783377 2.198820 8 N 2.566810 5.243834 7.462096 2.828108 4.556210 9 N 9.351186 12.653677 13.340401 9.098175 10.523880 10 C 7.374616 5.243071 5.598602 4.204429 2.082508 11 C 6.329529 3.407682 5.461232 4.115565 1.349483 12 C 3.972572 2.951950 5.859014 2.424748 1.445802 13 C 4.000724 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767917 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195913 7.168959 2.970485 4.317482 17 C 1.712480 6.230264 9.542287 5.022860 5.970519 18 C 2.547479 6.286255 8.831757 4.135874 5.498200 19 C 8.184979 11.528819 12.421415 8.058353 9.506624 20 C 3.980181 7.574528 9.568789 4.824405 6.287594 21 C 4.688516 8.675335 10.947517 6.178701 7.348621 22 C 6.063535 9.903027 11.769939 7.065120 8.291153 23 C 6.766138 10.172794 11.365148 6.849172 8.322385 24 C 6.302847 9.257421 10.044358 5.657712 7.403358 25 C 4.991145 7.933568 9.077076 4.512046 6.335758 26 C 5.213997 2.374770 3.628187 2.353365 2.868000 27 C 6.393245 3.626246 2.350831 2.643754 3.598942 28 C 7.550737 4.080285 1.347747 4.029291 4.539235 29 C 7.774685 3.621964 2.354609 4.942811 4.899112 30 C 6.842986 2.350162 3.612067 4.793342 4.383285 31 C 5.525126 1.360788 4.067702 3.679825 3.373706 32 H 8.292072 6.293129 5.969297 4.879215 3.124103 33 H 6.254603 2.773605 5.711991 4.661728 2.134168 34 H 4.169207 4.771625 5.737882 0.974027 3.432781 35 H 2.829528 2.319076 6.167315 3.359339 4.030416 36 H 2.444223 7.117450 10.618473 6.084381 6.870758 37 H 4.402483 8.691200 11.471735 6.698462 7.610612 38 H 6.755549 10.769559 12.828567 8.100751 9.168965 39 H 7.133150 9.698679 9.891049 5.820605 7.707208 40 H 4.943005 7.309099 8.047165 3.613117 5.763490 41 H 6.557758 4.515181 2.590805 2.249104 3.844432 42 H 8.805666 4.510377 2.596984 5.986500 5.856563 43 H 7.269892 2.562607 4.511652 5.762013 5.059182 44 H 3.720720 2.354481 6.370832 3.362179 2.057271 45 H 3.610642 3.924192 6.696830 2.601824 2.065474 46 H 4.260963 4.763433 5.512273 2.580576 5.224089 47 H 3.560995 4.511516 6.535876 3.916496 5.947019 48 H 4.658544 3.647251 4.817549 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862646 6.724732 0.000000 9 N 9.888011 12.125640 7.632668 0.000000 10 C 1.326734 1.359329 6.169908 10.962407 0.000000 11 C 2.214935 1.322987 5.803579 11.829142 2.083586 12 C 2.448772 3.601917 3.330254 10.002434 3.475296 13 C 3.204420 4.409230 2.984909 10.042163 4.215347 14 C 4.648532 5.826728 2.474497 10.051659 5.714828 15 C 5.694153 6.874412 3.148754 10.341544 6.713652 16 C 4.973402 6.488397 1.307174 8.894328 6.195682 17 C 6.467077 8.141612 2.311201 7.761575 7.735610 18 C 5.752759 7.664196 1.378963 6.862530 7.069656 19 C 8.949668 11.195123 6.480855 1.169218 10.077602 20 C 6.247244 8.349376 2.458050 5.398906 7.556239 21 C 7.297596 9.366268 3.740246 4.834654 8.572729 22 C 8.050344 10.200531 4.881436 3.514127 9.282596 23 C 7.891254 10.129539 5.089138 2.593052 9.087928 24 C 6.929950 9.197629 4.239409 3.515103 8.134433 25 C 6.046813 8.269171 2.855915 4.836669 7.321639 26 C 3.633943 4.128088 4.444445 11.403096 4.241441 27 C 3.944153 4.393809 5.222554 11.632761 4.354671 28 C 4.908658 4.784603 6.570936 12.964352 4.998313 29 C 5.539907 4.950369 7.233168 14.021229 5.507387 30 C 5.318513 4.702956 6.698450 13.840608 5.409816 31 C 4.423004 4.283354 5.365817 12.594683 4.801928 32 H 2.100422 2.148954 6.894103 10.987874 1.081461 33 H 3.241646 2.153940 6.143613 12.582995 3.145874 34 H 3.457783 5.378919 2.000669 8.222911 4.696403 35 H 5.080274 5.893549 3.324582 10.951769 6.021812 36 H 7.355851 9.004851 3.354755 7.717033 8.605898 37 H 7.713437 9.651663 4.089352 5.638143 8.974103 38 H 8.942985 11.050358 5.844035 3.495024 10.149127 39 H 7.089324 9.363219 4.875243 3.497224 8.221830 40 H 5.459027 7.663231 2.496104 5.651276 6.721289 41 H 3.854003 4.732965 4.983019 10.861471 4.377254 42 H 6.448509 5.622468 8.307770 15.036213 6.265110 43 H 6.099098 5.219842 7.451019 14.729654 6.106330 44 H 3.298063 3.922231 3.824184 10.735825 4.121115 45 H 2.630118 4.224713 2.735019 9.027355 3.834448 46 H 5.626017 7.052881 2.956512 9.606063 6.692952 47 H 6.660810 7.842202 3.453379 10.519916 7.715251 48 H 5.891705 6.772222 4.156460 11.299704 6.749564 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395304 2.910388 2.514892 1.500274 2.483938 17 C 7.098265 4.665252 4.789990 3.907889 4.700731 18 C 6.752679 4.300409 4.266447 3.664361 4.344100 19 C 10.825860 8.916102 8.950534 8.913862 9.235413 20 C 7.605853 5.292484 5.289367 4.924616 5.460780 21 C 8.636760 6.387337 6.564555 6.147529 6.741830 22 C 9.598159 7.465668 7.632219 7.344282 7.854455 23 C 9.655101 7.626734 7.652584 7.541517 7.913178 24 C 8.746788 6.739022 6.594033 6.587619 6.859216 25 C 7.684864 5.525031 5.328489 5.224148 5.555851 26 C 3.250386 2.522428 1.519427 2.531617 3.013638 27 C 3.895529 3.607929 2.533544 3.604942 3.644312 28 C 4.458034 4.743728 3.805638 4.753714 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955882 4.385549 3.843104 4.429616 4.712996 31 C 3.282014 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112792 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678849 2.639628 1.925447 2.493357 3.037999 35 H 4.661542 2.758408 2.164188 1.094523 2.151575 36 H 7.967154 5.605676 5.842035 4.944152 5.711157 37 H 8.836518 6.577320 6.873665 6.320317 7.015022 38 H 10.449360 8.352250 8.607472 8.279325 8.827949 39 H 9.029990 7.175149 6.921698 7.060613 7.207600 40 H 7.098954 4.990198 4.577613 4.591206 4.798225 41 H 4.383773 3.860813 2.731997 3.841455 3.759699 42 H 5.329136 6.138611 5.431251 6.169267 6.104893 43 H 4.452581 5.054858 4.690676 5.112221 5.449766 44 H 2.656466 1.091955 2.190955 2.684755 4.146543 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760787 4.700066 3.506637 2.170061 1.092281 48 H 5.799955 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450791 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754118 10.337649 6.778674 27 C 4.872101 7.234412 6.583382 10.630254 7.426641 28 C 6.122747 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951560 8.558272 12.997381 9.579113 30 C 5.852584 8.154456 7.944980 12.768297 9.093752 31 C 4.508963 6.789750 6.584483 11.503692 7.752558 32 H 7.061927 8.516991 7.751059 10.185419 8.072727 33 H 5.515818 7.240240 7.079798 11.542846 8.082540 34 H 2.491920 4.253092 3.245573 7.158131 3.854795 35 H 2.115620 4.249226 4.327120 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673849 3.409577 40 H 3.770937 4.055947 2.686861 4.590596 2.152149 41 H 4.902845 7.163171 6.332194 9.902368 6.993504 42 H 7.629356 10.017663 9.636414 14.026530 10.653505 43 H 6.493649 8.696816 8.632101 13.639712 9.852286 44 H 3.085715 4.702766 4.656280 9.625817 5.809344 45 H 2.637753 3.936120 3.486972 7.938655 4.365461 46 H 2.766987 4.826324 4.181338 8.537346 5.060634 47 H 2.708764 4.544408 4.408677 9.406186 5.572384 48 H 3.437421 5.731245 5.398540 10.210171 6.506900 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073877 9.123141 9.075177 7.947806 6.724439 27 C 8.782016 9.704688 9.461762 8.220611 7.116984 28 C 10.163065 11.090747 10.831127 9.572623 8.489508 29 C 10.892960 11.918255 11.787623 10.588482 9.427118 30 C 10.339116 11.458736 11.488430 10.386131 9.141879 31 C 8.975975 10.114887 10.198923 9.144987 7.872254 32 H 9.053421 9.629280 9.314300 8.361039 7.699319 33 H 9.091674 10.148115 10.313982 9.439598 8.297568 34 H 5.215731 6.099661 5.915438 4.758484 3.565488 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898404 4.226885 5.275139 5.302638 4.311403 37 H 1.085465 2.131413 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370151 9.180083 8.803833 7.506899 6.502191 42 H 11.972696 12.989646 12.834083 11.616248 10.474423 43 H 11.046462 12.216912 12.332400 11.280335 10.005753 44 H 6.799315 7.974221 8.296353 7.510656 6.251652 45 H 5.389519 6.443347 6.650225 5.852997 4.671565 46 H 6.403725 7.387320 7.278055 6.132523 4.910844 47 H 6.747079 7.898794 8.071280 7.124268 5.824661 48 H 7.806997 8.905295 8.910978 7.801744 6.526033 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588459 6.201377 6.276363 33 H 3.343503 4.180235 4.582333 4.319475 3.499390 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066436 36 H 7.256271 8.304996 9.582300 9.978377 9.131673 37 H 8.384838 9.229302 10.591903 11.206383 10.530419 38 H 10.111559 10.739036 12.125672 12.921169 12.414014 39 H 8.165598 8.256182 9.561240 10.672349 10.610097 40 H 5.882659 6.156902 7.513080 8.506366 8.316609 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884755 4.166896 5.139749 5.204252 4.243256 45 H 3.452382 4.429401 5.663513 6.124897 5.460410 46 H 3.367295 3.678296 4.788378 5.529356 5.330208 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130684 3.898244 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765076 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334701 5.232340 0.000000 35 H 2.809102 7.021329 4.432170 3.504575 0.000000 36 H 7.770867 9.369060 8.079042 5.293840 5.189718 37 H 9.150067 9.530324 9.187136 5.767125 6.830592 38 H 11.056215 10.482799 10.976213 7.137429 8.952040 39 H 9.440852 8.336146 9.793504 5.012669 8.070628 40 H 7.102156 7.108004 7.730246 2.716202 5.607878 41 H 3.368908 4.894415 4.872175 3.168251 4.475988 42 H 3.388129 6.874954 5.084829 6.928549 6.007211 43 H 2.136695 6.994586 3.768597 6.552640 4.549414 44 H 2.963521 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415846 3.244865 46 H 4.338614 7.416754 6.383723 2.593182 3.061133 47 H 4.487506 8.574187 6.704173 3.870357 2.512361 48 H 3.169657 7.585861 5.750037 3.685235 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232509 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796940 4.300681 4.958307 2.472723 0.000000 41 H 8.239478 8.928784 10.237821 7.437200 5.490283 42 H 11.039703 12.288916 13.997012 11.662163 9.535601 43 H 9.619781 11.152343 13.138353 11.558962 9.227512 44 H 5.561316 6.821808 8.794886 8.040374 5.806807 45 H 4.831766 5.590720 7.306868 6.367427 4.283746 46 H 5.850437 6.833830 8.405834 6.368478 4.053228 47 H 5.452655 6.920063 8.816276 7.554342 5.194639 48 H 6.739175 8.085937 9.891295 8.070158 5.696598 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213104 4.703866 0.000000 45 H 4.471333 7.182259 6.132863 1.771421 0.000000 46 H 3.473681 6.490514 6.182863 4.678264 4.364260 47 H 4.832821 6.898155 6.074271 4.791016 4.919625 48 H 3.438905 5.178075 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7384015644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3115 1590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3035 1533. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.000000707 0.000000212 0.000001740 2 9 -0.000001092 0.000000452 0.000001395 3 9 -0.000002952 0.000000299 -0.000001050 4 8 -0.000000561 -0.000000012 -0.000000475 5 7 0.000000004 -0.000000029 -0.000000149 6 7 0.000000216 -0.000000196 -0.000000886 7 7 -0.000000274 -0.000000085 -0.000000610 8 7 0.000000473 -0.000000000 0.000000320 9 7 0.000003218 -0.000000995 -0.000002139 10 6 -0.000000006 -0.000000202 -0.000001142 11 6 -0.000000263 0.000000055 -0.000000025 12 6 0.000000031 0.000000053 0.000000320 13 6 -0.000000617 0.000000139 0.000000221 14 6 -0.000000616 0.000000269 0.000000869 15 6 -0.000001234 0.000000344 0.000000747 16 6 0.000000092 0.000000190 0.000000798 17 6 0.000001320 0.000000029 0.000001264 18 6 0.000001115 -0.000000128 0.000000604 19 6 0.000002643 -0.000000672 -0.000001908 20 6 0.000001591 -0.000000289 -0.000000020 21 6 0.000002311 -0.000000378 0.000000118 22 6 0.000002795 -0.000000571 -0.000000482 23 6 0.000002471 -0.000000677 -0.000001116 24 6 0.000001650 -0.000000548 -0.000001239 25 6 0.000001298 -0.000000379 -0.000000751 26 6 -0.000001362 0.000000276 0.000000181 27 6 -0.000001834 0.000000229 -0.000000423 28 6 -0.000002480 0.000000333 -0.000000463 29 6 -0.000002709 0.000000489 0.000000159 30 6 -0.000002218 0.000000521 0.000000777 31 6 -0.000001564 0.000000413 0.000000779 32 1 0.000000063 -0.000000344 -0.000001704 33 1 -0.000000436 0.000000172 0.000000546 34 1 -0.000000146 -0.000000060 -0.000000439 35 1 -0.000000663 0.000000372 0.000001383 36 1 0.000001842 -0.000000012 0.000001541 37 1 0.000002568 -0.000000305 0.000000640 38 1 0.000003264 -0.000000604 -0.000000328 39 1 0.000001409 -0.000000594 -0.000001897 40 1 0.000000695 -0.000000291 -0.000000912 41 1 -0.000001682 0.000000108 -0.000000912 42 1 -0.000003224 0.000000564 0.000000121 43 1 -0.000002353 0.000000634 0.000001254 44 1 0.000000101 0.000000159 0.000000901 45 1 0.000000573 -0.000000062 0.000000223 46 1 -0.000001182 0.000000238 0.000000217 47 1 -0.000001206 0.000000438 0.000001195 48 1 -0.000001778 0.000000446 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 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 0.000000206 RMS 0.000000019 Search for a local minimum. Step number 131 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 131 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00268 0.00320 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02413 Eigenvalues --- 0.02448 0.02621 0.03495 0.04420 0.04702 Eigenvalues --- 0.04982 0.05226 0.05343 0.05477 0.05616 Eigenvalues --- 0.05631 0.05939 0.06508 0.06928 0.07045 Eigenvalues --- 0.07616 0.07967 0.08609 0.09748 0.12617 Eigenvalues --- 0.14984 0.15683 0.15898 0.15929 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16520 0.16919 Eigenvalues --- 0.19254 0.19853 0.20135 0.21897 0.22090 Eigenvalues --- 0.22531 0.22914 0.23364 0.23811 0.23968 Eigenvalues --- 0.24212 0.24614 0.24885 0.24995 0.25066 Eigenvalues --- 0.25083 0.25375 0.25847 0.25942 0.28391 Eigenvalues --- 0.29470 0.29951 0.30985 0.31710 0.32284 Eigenvalues --- 0.33237 0.33765 0.34450 0.34540 0.34565 Eigenvalues --- 0.34612 0.34788 0.34981 0.35241 0.35400 Eigenvalues --- 0.35436 0.35477 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36119 0.36263 0.36910 0.38699 Eigenvalues --- 0.40555 0.41552 0.42021 0.42390 0.43085 Eigenvalues --- 0.43703 0.44751 0.45336 0.45772 0.45939 Eigenvalues --- 0.46365 0.46682 0.47076 0.47211 0.47719 Eigenvalues --- 0.48008 0.48831 0.49801 0.51578 0.52340 Eigenvalues --- 0.52869 0.53811 0.55211 0.55406 0.60044 Eigenvalues --- 0.63519 0.69027 1.22601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.36426379D-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= 1.73331581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000383 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 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 -0.00000 0.00000 -0.00000 -0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 -0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 0.00000 0.00000 0.00000 0.00000 2.55015 R9 2.73217 0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 -0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 0.00000 0.00000 0.00000 0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 0.00000 0.00000 0.00000 0.00000 2.87130 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 0.00000 0.00000 0.00000 0.00000 2.76594 R32 2.69066 -0.00000 0.00000 -0.00000 -0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 -0.00000 0.00000 -0.00000 -0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 -0.00000 0.00000 -0.00000 -0.00000 2.65414 R38 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R39 2.65162 -0.00000 0.00000 -0.00000 -0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63643 -0.00000 0.00000 -0.00000 -0.00000 2.63643 R45 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62034 -0.00000 0.00000 0.00000 0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A5 2.23892 -0.00000 0.00000 -0.00000 -0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 -0.00000 -0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 A10 2.11349 -0.00000 0.00000 -0.00000 -0.00000 2.11349 A11 2.14650 0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96958 0.00000 0.00000 0.00000 0.00000 1.96958 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.88690 0.00000 0.00000 0.00000 0.00000 1.88690 A18 1.93295 -0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 -0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 0.00000 0.00000 -0.00000 -0.00000 1.89135 A21 1.91673 0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 -0.00000 0.00000 -0.00000 -0.00000 1.90202 A25 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92362 0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A32 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A35 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A36 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A38 1.88884 0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 -0.00000 -0.00000 1.93216 A43 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24900 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 A49 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A50 2.07055 -0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A54 2.09237 0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10032 A56 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A57 2.09631 -0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A59 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A60 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A62 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A63 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A64 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A72 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.13906 -0.00000 0.00000 -0.00000 -0.00000 2.13906 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 -0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 0.00000 0.00000 0.00000 0.00000 3.14194 D1 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D2 3.13710 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 -0.00000 0.00000 -0.00000 -0.00000 0.00462 D4 -3.12137 0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 0.00000 0.00000 1.22769 D6 -0.86966 0.00000 0.00000 0.00000 0.00000 -0.86966 D7 -2.96464 0.00000 0.00000 0.00000 0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 -0.00000 0.00000 -0.00000 -0.00000 3.04144 D10 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D12 -3.03444 -0.00000 0.00000 0.00000 0.00000 -3.03444 D13 0.12475 -0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 -0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80025 -0.00000 0.00000 0.00000 0.00000 2.80025 D16 0.76184 0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66265 -0.00000 0.00000 -0.00000 -0.00000 1.66265 D18 -0.47384 -0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D29 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82820 0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23785 0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92631 -0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 -0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 -0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D49 -3.09698 -0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 -0.00000 0.00000 -0.00000 -0.00000 -2.07521 D53 1.09135 -0.00000 0.00000 -0.00000 -0.00000 1.09135 D54 1.02149 -0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 -0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 -0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 0.00000 0.00000 0.00000 0.00000 -1.11889 D58 0.97774 0.00000 0.00000 0.00000 0.00000 0.97774 D59 3.07212 0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 0.00000 0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 0.00000 0.00000 -1.09430 D62 1.00007 -0.00000 0.00000 0.00000 0.00000 1.00008 D63 2.27985 -0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22773 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00583 -0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13606 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 -0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 0.00000 0.00000 -3.10920 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D112 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D113 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D114 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D115 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D116 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 -0.00000 -0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D124 -3.13723 -0.00000 0.00000 -0.00000 -0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.712354D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119653 6.736501 2 9 0 -1.797675 10.945876 2.997545 3 9 0 2.390511 9.338956 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306929 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961797 12.095194 10 6 0 2.998402 12.101598 4.772857 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156257 7.391116 8.101589 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649544 5.596020 10.963729 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202347 5.275840 9.125382 25 6 0 1.306843 5.895407 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246868 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756392 10.512124 2.236405 32 1 0 4.065637 12.236325 4.884281 33 1 0 0.076016 12.806614 3.845963 34 1 0 1.023089 7.875889 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712867 7.262609 9.018677 37 1 0 -1.176802 6.588294 10.491737 38 1 0 0.400917 5.480824 12.013240 39 1 0 3.152185 4.908325 8.751786 40 1 0 1.554223 6.010523 7.220109 41 1 0 1.994662 8.573242 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572680 44 1 0 -0.909040 10.855426 5.176015 45 1 0 0.183117 9.947465 6.234662 46 1 0 -0.412210 6.443208 3.702364 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231981 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503073 5.531109 3.007821 0.000000 6 N 6.200218 4.775032 5.633594 3.101026 1.358744 7 N 7.520333 4.625478 5.529833 4.783378 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340399 9.098175 10.523884 10 C 7.374612 5.243070 5.598601 4.204430 2.082508 11 C 6.329524 3.407681 5.461232 4.115566 1.349483 12 C 3.972567 2.951950 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230262 9.542287 5.022858 5.970515 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421414 8.058352 9.506627 20 C 3.980181 7.574529 9.568788 4.824404 6.287595 21 C 4.688516 8.675334 10.947516 6.178699 7.348619 22 C 6.063535 9.903027 11.769938 7.065119 8.291153 23 C 6.766138 10.172795 11.365147 6.849171 8.322388 24 C 6.302846 9.257422 10.044359 5.657713 7.403364 25 C 4.991145 7.933570 9.077077 4.512048 6.335763 26 C 5.213996 2.374770 3.628187 2.353366 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899112 30 C 6.842985 2.350162 3.612067 4.793342 4.383285 31 C 5.525124 1.360788 4.067702 3.679825 3.373705 32 H 8.292068 6.293128 5.969296 4.879216 3.124103 33 H 6.254597 2.773604 5.711993 4.661728 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829528 2.319076 6.167315 3.359339 4.030416 36 H 2.444223 7.117448 10.618472 6.084380 6.870754 37 H 4.402483 8.691198 11.471733 6.698460 7.610607 38 H 6.755549 10.769558 12.828565 8.100749 9.168962 39 H 7.133149 9.698681 9.891050 5.820608 7.707216 40 H 4.943004 7.309102 8.047167 3.613121 5.763499 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805665 4.510377 2.596984 5.986500 5.856563 43 H 7.269890 2.562607 4.511652 5.762013 5.059181 44 H 3.720715 2.354482 6.370833 3.362179 2.057271 45 H 3.610637 3.924193 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512274 2.580576 5.224090 47 H 3.560999 4.511516 6.535876 3.916496 5.947019 48 H 4.658546 3.647251 4.817549 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125645 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214935 1.322987 5.803580 11.829146 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467074 8.141608 2.311201 7.761575 7.735607 18 C 5.752759 7.664196 1.378963 6.862529 7.069657 19 C 8.949672 11.195128 6.480854 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398906 7.556242 21 C 7.297595 9.366266 3.740245 4.834653 8.572728 22 C 8.050344 10.200531 4.881435 3.514127 9.282596 23 C 7.891258 10.129543 5.089138 2.593051 9.087933 24 C 6.929958 9.197637 4.239409 3.515103 8.134442 25 C 6.046821 8.269178 2.855915 4.836668 7.321647 26 C 3.633942 4.128088 4.444445 11.403096 4.241440 27 C 3.944153 4.393809 5.222555 11.632760 4.354671 28 C 4.908658 4.784603 6.570936 12.964352 4.998313 29 C 5.539907 4.950369 7.233168 14.021228 5.507386 30 C 5.318512 4.702955 6.698451 13.840608 5.409815 31 C 4.423004 4.283353 5.365817 12.594683 4.801927 32 H 2.100422 2.148954 6.894105 10.987881 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457785 5.378921 2.000669 8.222911 4.696405 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355848 9.004846 3.354755 7.717033 8.605894 37 H 7.713433 9.651657 4.089352 5.638143 8.974098 38 H 8.942983 11.050356 5.844035 3.495024 10.149125 39 H 7.089336 9.363230 4.875243 3.497223 8.221843 40 H 5.459038 7.663241 2.496104 5.651276 6.721301 41 H 3.854004 4.732966 4.983019 10.861470 4.377254 42 H 6.448508 5.622468 8.307770 15.036213 6.265109 43 H 6.099097 5.219841 7.451019 14.729654 6.106329 44 H 3.298063 3.922231 3.824185 10.735827 4.121115 45 H 2.630118 4.224713 2.735021 9.027357 3.834448 46 H 5.626018 7.052882 2.956510 9.606059 6.692953 47 H 6.660810 7.842202 3.453378 10.519912 7.715252 48 H 5.891705 6.772222 4.156458 11.299701 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098262 4.665249 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825863 8.916104 8.950534 8.913862 9.235410 20 C 7.605854 5.292484 5.289367 4.924616 5.460779 21 C 8.636758 6.387335 6.564554 6.147529 6.741830 22 C 9.598159 7.465667 7.632218 7.344282 7.854454 23 C 9.655104 7.626736 7.652584 7.541517 7.913176 24 C 8.746794 6.739026 6.594035 6.587619 6.859213 25 C 7.684870 5.525035 5.328491 5.224148 5.555848 26 C 3.250386 2.522428 1.519427 2.531617 3.013638 27 C 3.895529 3.607929 2.533545 3.604942 3.644312 28 C 4.458034 4.743728 3.805638 4.753715 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112793 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967149 5.605673 5.842034 4.944152 5.711158 37 H 8.836512 6.577316 6.873662 6.320317 7.015023 38 H 10.449357 8.352248 8.607471 8.279324 8.827949 39 H 9.030000 7.175155 6.921701 7.060612 7.207596 40 H 7.098963 4.990204 4.577616 4.591206 4.798220 41 H 4.383774 3.860813 2.731997 3.841455 3.759699 42 H 5.329137 6.138611 5.431251 6.169267 6.104893 43 H 4.452581 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979822 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579113 30 C 5.852583 8.154455 7.944980 12.768297 9.093752 31 C 4.508963 6.789749 6.584483 11.503693 7.752558 32 H 7.061927 8.516988 7.751060 10.185425 8.072730 33 H 5.515817 7.240236 7.079797 11.542849 8.082540 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017663 9.636414 14.026529 10.653505 43 H 6.493649 8.696814 8.632101 13.639712 9.852286 44 H 3.085714 4.702763 4.656279 9.625819 5.809344 45 H 2.637752 3.936116 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181338 8.537342 5.060633 47 H 2.708764 4.544410 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116985 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892959 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053420 9.629281 9.314305 8.361049 7.699328 33 H 9.091671 10.148113 10.313985 9.439603 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370150 9.180082 8.803833 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005755 44 H 6.799313 7.974220 8.296355 7.510659 6.251655 45 H 5.389517 6.443346 6.650227 5.853002 4.671570 46 H 6.403725 7.387319 7.278051 6.132519 4.910840 47 H 6.747080 7.898794 8.071277 7.124263 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201376 6.276362 33 H 3.343503 4.180235 4.582334 4.319476 3.499391 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066436 36 H 7.256270 8.304995 9.582299 9.978376 9.131672 37 H 8.384836 9.229300 10.591901 11.206381 10.530417 38 H 10.111557 10.739034 12.125670 12.921168 12.414013 39 H 8.165600 8.256184 9.561242 10.672350 10.610099 40 H 5.882661 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367295 3.678297 4.788379 5.529357 5.330209 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130684 3.898244 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504574 0.000000 36 H 7.770866 9.369056 8.079037 5.293839 5.189718 37 H 9.150065 9.530319 9.187130 5.767123 6.830592 38 H 11.056213 10.482797 10.976210 7.137427 8.952040 39 H 9.440854 8.336160 9.793512 5.012671 8.070628 40 H 7.102158 7.108017 7.730253 2.716206 5.607878 41 H 3.368908 4.894415 4.872176 3.168251 4.475988 42 H 3.388129 6.874953 5.084830 6.928549 6.007211 43 H 2.136695 6.994584 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338614 7.416755 6.383724 2.593180 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169657 7.585861 5.750037 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490285 42 H 11.039702 12.288915 13.997010 11.662165 9.535603 43 H 9.619779 11.152341 13.138352 11.558964 9.227514 44 H 5.561311 6.821804 8.794884 8.040379 5.806812 45 H 4.831762 5.590715 7.306866 6.367433 4.283754 46 H 5.850438 6.833830 8.405833 6.368473 4.053222 47 H 5.452658 6.920065 8.816277 7.554336 5.194633 48 H 6.739177 8.085938 9.891294 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473682 6.490514 6.182864 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7384509971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2076 288. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3164 2675. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 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 0.000000652 0.000000216 0.000001736 2 9 -0.000001099 0.000000454 0.000001399 3 9 -0.000002947 0.000000293 -0.000001056 4 8 -0.000000569 0.000000006 -0.000000498 5 7 0.000000002 -0.000000017 -0.000000169 6 7 0.000000191 -0.000000214 -0.000000886 7 7 -0.000000295 -0.000000088 -0.000000608 8 7 0.000000462 -0.000000037 0.000000318 9 7 0.000003155 -0.000000944 -0.000002199 10 6 0.000000005 -0.000000211 -0.000001130 11 6 -0.000000265 0.000000050 -0.000000019 12 6 0.000000053 0.000000052 0.000000319 13 6 -0.000000617 0.000000151 0.000000206 14 6 -0.000000595 0.000000258 0.000000860 15 6 -0.000001225 0.000000358 0.000000758 16 6 0.000000142 0.000000157 0.000000921 17 6 0.000001344 0.000000016 0.000001244 18 6 0.000001144 -0.000000085 0.000000546 19 6 0.000002931 -0.000000891 -0.000001623 20 6 0.000001576 -0.000000274 -0.000000064 21 6 0.000002295 -0.000000348 0.000000056 22 6 0.000002645 -0.000000509 -0.000000426 23 6 0.000002375 -0.000000607 -0.000001182 24 6 0.000001681 -0.000000526 -0.000001413 25 6 0.000001228 -0.000000351 -0.000000792 26 6 -0.000001341 0.000000262 0.000000199 27 6 -0.000001829 0.000000224 -0.000000432 28 6 -0.000002499 0.000000340 -0.000000439 29 6 -0.000002697 0.000000481 0.000000148 30 6 -0.000002222 0.000000521 0.000000775 31 6 -0.000001563 0.000000415 0.000000787 32 1 0.000000080 -0.000000341 -0.000001707 33 1 -0.000000429 0.000000176 0.000000541 34 1 -0.000000144 -0.000000060 -0.000000432 35 1 -0.000000674 0.000000378 0.000001379 36 1 0.000001823 -0.000000009 0.000001559 37 1 0.000002565 -0.000000312 0.000000652 38 1 0.000003284 -0.000000623 -0.000000300 39 1 0.000001447 -0.000000608 -0.000001883 40 1 0.000000705 -0.000000289 -0.000000897 41 1 -0.000001685 0.000000111 -0.000000907 42 1 -0.000003222 0.000000568 0.000000122 43 1 -0.000002355 0.000000639 0.000001254 44 1 0.000000088 0.000000155 0.000000899 45 1 0.000000582 -0.000000054 0.000000217 46 1 -0.000001189 0.000000245 0.000000217 47 1 -0.000001214 0.000000431 0.000001197 48 1 -0.000001777 0.000000445 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000155 RMS 0.000000014 Search for a local minimum. Step number 132 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 132 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00268 0.00320 0.00373 0.00629 Eigenvalues --- 0.00838 0.00955 0.01136 0.01289 0.01655 Eigenvalues --- 0.01693 0.01824 0.01951 0.02046 0.02050 Eigenvalues --- 0.02100 0.02120 0.02129 0.02153 0.02176 Eigenvalues --- 0.02181 0.02200 0.02210 0.02215 0.02231 Eigenvalues --- 0.02239 0.02245 0.02249 0.02260 0.02413 Eigenvalues --- 0.02448 0.02621 0.03495 0.04420 0.04702 Eigenvalues --- 0.04982 0.05226 0.05343 0.05477 0.05616 Eigenvalues --- 0.05631 0.05939 0.06508 0.06928 0.07045 Eigenvalues --- 0.07616 0.07967 0.08609 0.09748 0.12617 Eigenvalues --- 0.14984 0.15683 0.15898 0.15929 0.15978 Eigenvalues --- 0.15993 0.15999 0.16002 0.16010 0.16015 Eigenvalues --- 0.16026 0.16108 0.16158 0.16520 0.16919 Eigenvalues --- 0.19254 0.19853 0.20135 0.21896 0.22090 Eigenvalues --- 0.22531 0.22914 0.23364 0.23811 0.23968 Eigenvalues --- 0.24212 0.24614 0.24885 0.24995 0.25066 Eigenvalues --- 0.25083 0.25375 0.25847 0.25942 0.28391 Eigenvalues --- 0.29470 0.29951 0.30985 0.31710 0.32284 Eigenvalues --- 0.33237 0.33765 0.34450 0.34540 0.34565 Eigenvalues --- 0.34612 0.34788 0.34981 0.35241 0.35400 Eigenvalues --- 0.35436 0.35477 0.35491 0.35534 0.35703 Eigenvalues --- 0.35949 0.36119 0.36263 0.36910 0.38699 Eigenvalues --- 0.40555 0.41552 0.42021 0.42390 0.43085 Eigenvalues --- 0.43703 0.44751 0.45336 0.45772 0.45939 Eigenvalues --- 0.46365 0.46682 0.47076 0.47211 0.47719 Eigenvalues --- 0.48008 0.48831 0.49801 0.51578 0.52340 Eigenvalues --- 0.52869 0.53811 0.55211 0.55406 0.60044 Eigenvalues --- 0.63519 0.69027 1.22601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.14139534D-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= 1.73331582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29310 -0.00000 0.00000 0.00000 0.00000 3.29310 R2 3.23612 -0.00000 0.00000 -0.00000 -0.00000 3.23612 R3 2.57152 0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 -0.00000 0.00000 -0.00000 -0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 -0.00000 -0.00000 2.73217 R10 2.50716 -0.00000 0.00000 0.00000 0.00000 2.50716 R11 2.56876 0.00000 0.00000 -0.00000 -0.00000 2.56876 R12 2.50008 -0.00000 0.00000 -0.00000 -0.00000 2.50008 R13 2.47020 -0.00000 0.00000 -0.00000 -0.00000 2.47020 R14 2.60586 -0.00000 0.00000 -0.00000 -0.00000 2.60586 R15 2.20950 -0.00000 0.00000 -0.00000 -0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 0.00000 0.00000 0.00000 0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 0.00000 0.00000 2.61744 R51 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 -0.00000 0.00000 -0.00000 -0.00000 1.55982 A2 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 -0.00000 -0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 0.00000 0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 -0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A22 1.92631 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92362 A31 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 -0.00000 -0.00000 1.88886 A33 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 0.00000 0.00000 1.88884 A39 1.98728 0.00000 0.00000 0.00000 0.00000 1.98728 A40 2.14079 -0.00000 0.00000 -0.00000 -0.00000 2.14079 A41 2.15511 -0.00000 0.00000 0.00000 0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 0.00000 0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 0.00000 0.00000 2.12033 A78 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D3 0.00462 -0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D5 1.22769 -0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 -0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 -0.00000 -0.00000 -1.34644 D15 2.80025 0.00000 0.00000 -0.00000 -0.00000 2.80025 D16 0.76184 -0.00000 0.00000 -0.00000 -0.00000 0.76184 D17 1.66265 0.00000 0.00000 -0.00000 -0.00000 1.66265 D18 -0.47384 0.00000 0.00000 -0.00000 -0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 -0.00000 -0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 -0.00000 -0.00000 1.22392 D31 -2.94723 -0.00000 0.00000 -0.00000 -0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 -0.00000 -0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 -0.00000 -0.00000 -2.95486 D34 -0.84282 -0.00000 0.00000 -0.00000 -0.00000 -0.84282 D35 1.27620 0.00000 0.00000 -0.00000 -0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 -0.00000 -0.00000 -0.87419 D37 1.23785 0.00000 0.00000 -0.00000 -0.00000 1.23785 D38 -2.92631 0.00000 0.00000 -0.00000 -0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 -0.00000 -0.00000 -0.99412 D40 1.14535 0.00000 0.00000 -0.00000 -0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 -0.00000 -0.00000 -3.10029 D43 -0.96082 -0.00000 0.00000 -0.00000 -0.00000 -0.96082 D44 1.09704 -0.00000 0.00000 -0.00000 -0.00000 1.09704 D45 1.06325 -0.00000 0.00000 -0.00000 -0.00000 1.06325 D46 -3.08047 -0.00000 0.00000 -0.00000 -0.00000 -3.08047 D47 -1.02261 -0.00000 0.00000 -0.00000 -0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 -0.00000 -0.00000 -3.09698 D50 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 -0.00000 -0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 -0.00000 -0.00000 1.02149 D55 3.11812 0.00000 0.00000 -0.00000 -0.00000 3.11812 D56 -1.07069 0.00000 0.00000 -0.00000 -0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 -0.00000 -0.00000 3.07212 D60 3.09225 0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 0.00000 0.00000 0.00000 0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85403 0.00000 0.00000 0.00000 0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 0.00000 0.00000 1.28247 D67 0.22772 0.00000 0.00000 0.00000 0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.516149D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7426 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3608 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3477 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4101 -DE/DX = 0.0 ! ! R6 R(4,34) 0.974 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3587 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3495 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4458 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.323 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3072 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1692 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.092 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0926 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5638 -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) 1.5003 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0945 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4637 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4238 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4042 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4036 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4045 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4032 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3712 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2858 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7407 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6213 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2809 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6888 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.926 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9655 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9183 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0938 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9852 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7216 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3683 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9013 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8486 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5034 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1114 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7498 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1304 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3666 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8205 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3692 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8399 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9777 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4395 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3805 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1791 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3062 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6909 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2156 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1359 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2236 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3148 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7251 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6592 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5055 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3349 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2224 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8625 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6583 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4787 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7048 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.43 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8579 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0938 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6694 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2354 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2188 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1474 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6338 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9687 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1432 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8849 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8841 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3397 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7755 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1097 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2103 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6799 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9034 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7675 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.329 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9295 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2049 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8646 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6498 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.344 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9916 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8776 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7317 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3905 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5638 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8771 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5591 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1447 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3686 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4861 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1649 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.48 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3543 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0097 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7131 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2607 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9694 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0197 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0089 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7429 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2648 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8411 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.3416 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.8276 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.8611 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5879 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2619 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7251 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7173 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8603 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1475 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.1455 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.4428 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.6502 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.2626 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.1492 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.9418 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2898 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1383 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1214 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5377 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5001 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4356 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2817 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9868 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.497 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9181 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.1254 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.8638 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.4526 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.301 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.2902 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.121 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.0875 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.9233 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.6655 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.9587 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.6238 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.4697 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6333 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.0508 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.8557 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.9196 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.4979 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5914 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.1253 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.4439 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.5231 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.046 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.9009 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.53 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5269 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6552 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3459 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1078 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0204 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0194 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1729 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6989 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3001 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6258 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6659 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2282 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4801 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0475 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2442 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4836 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9635 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5264 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0265 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2215 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.796 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2482 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7343 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7388 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9121 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.244 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1051 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.819 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1675 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.164 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8155 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1586 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8546 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1986 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4975 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9103 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0099 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2126 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6878 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9888 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1198 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0886 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.98 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0002 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6494 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8906 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2414 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9887 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8201 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3453 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4635 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4744 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9628 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1442 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3442 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.967 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0703 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2255 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7372 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7355 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0137 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.227 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9489 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2324 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4571 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.951 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2616 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4528 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0539 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2433 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.75 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119653 6.736501 2 9 0 -1.797675 10.945876 2.997545 3 9 0 2.390511 9.338956 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306929 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961797 12.095194 10 6 0 2.998402 12.101598 4.772857 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156257 7.391116 8.101589 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649544 5.596020 10.963729 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202347 5.275840 9.125382 25 6 0 1.306843 5.895407 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246868 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756392 10.512124 2.236405 32 1 0 4.065637 12.236325 4.884281 33 1 0 0.076016 12.806614 3.845963 34 1 0 1.023089 7.875889 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712867 7.262609 9.018677 37 1 0 -1.176802 6.588294 10.491737 38 1 0 0.400917 5.480824 12.013240 39 1 0 3.152185 4.908325 8.751786 40 1 0 1.554223 6.010523 7.220109 41 1 0 1.994662 8.573242 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572680 44 1 0 -0.909040 10.855426 5.176015 45 1 0 0.183117 9.947465 6.234662 46 1 0 -0.412210 6.443208 3.702364 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231981 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503073 5.531109 3.007821 0.000000 6 N 6.200218 4.775032 5.633594 3.101026 1.358744 7 N 7.520333 4.625478 5.529833 4.783378 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340399 9.098175 10.523884 10 C 7.374612 5.243070 5.598601 4.204430 2.082508 11 C 6.329524 3.407681 5.461232 4.115566 1.349483 12 C 3.972567 2.951950 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230262 9.542287 5.022858 5.970515 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421414 8.058352 9.506627 20 C 3.980181 7.574529 9.568788 4.824404 6.287595 21 C 4.688516 8.675334 10.947516 6.178699 7.348619 22 C 6.063535 9.903027 11.769938 7.065119 8.291153 23 C 6.766138 10.172795 11.365147 6.849171 8.322388 24 C 6.302846 9.257422 10.044359 5.657713 7.403364 25 C 4.991145 7.933570 9.077077 4.512048 6.335763 26 C 5.213996 2.374770 3.628187 2.353366 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899112 30 C 6.842985 2.350162 3.612067 4.793342 4.383285 31 C 5.525124 1.360788 4.067702 3.679825 3.373705 32 H 8.292068 6.293128 5.969296 4.879216 3.124103 33 H 6.254597 2.773604 5.711993 4.661728 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829528 2.319076 6.167315 3.359339 4.030416 36 H 2.444223 7.117448 10.618472 6.084380 6.870754 37 H 4.402483 8.691198 11.471733 6.698460 7.610607 38 H 6.755549 10.769558 12.828565 8.100749 9.168962 39 H 7.133149 9.698681 9.891050 5.820608 7.707216 40 H 4.943004 7.309102 8.047167 3.613121 5.763499 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805665 4.510377 2.596984 5.986500 5.856563 43 H 7.269890 2.562607 4.511652 5.762013 5.059181 44 H 3.720715 2.354482 6.370833 3.362179 2.057271 45 H 3.610637 3.924193 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512274 2.580576 5.224090 47 H 3.560999 4.511516 6.535876 3.916496 5.947019 48 H 4.658546 3.647251 4.817549 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125645 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214935 1.322987 5.803580 11.829146 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467074 8.141608 2.311201 7.761575 7.735607 18 C 5.752759 7.664196 1.378963 6.862529 7.069657 19 C 8.949672 11.195128 6.480854 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398906 7.556242 21 C 7.297595 9.366266 3.740245 4.834653 8.572728 22 C 8.050344 10.200531 4.881435 3.514127 9.282596 23 C 7.891258 10.129543 5.089138 2.593051 9.087933 24 C 6.929958 9.197637 4.239409 3.515103 8.134442 25 C 6.046821 8.269178 2.855915 4.836668 7.321647 26 C 3.633942 4.128088 4.444445 11.403096 4.241440 27 C 3.944153 4.393809 5.222555 11.632760 4.354671 28 C 4.908658 4.784603 6.570936 12.964352 4.998313 29 C 5.539907 4.950369 7.233168 14.021228 5.507386 30 C 5.318512 4.702955 6.698451 13.840608 5.409815 31 C 4.423004 4.283353 5.365817 12.594683 4.801927 32 H 2.100422 2.148954 6.894105 10.987881 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457785 5.378921 2.000669 8.222911 4.696405 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355848 9.004846 3.354755 7.717033 8.605894 37 H 7.713433 9.651657 4.089352 5.638143 8.974098 38 H 8.942983 11.050356 5.844035 3.495024 10.149125 39 H 7.089336 9.363230 4.875243 3.497223 8.221843 40 H 5.459038 7.663241 2.496104 5.651276 6.721301 41 H 3.854004 4.732966 4.983019 10.861470 4.377254 42 H 6.448508 5.622468 8.307770 15.036213 6.265109 43 H 6.099097 5.219841 7.451019 14.729654 6.106329 44 H 3.298063 3.922231 3.824185 10.735827 4.121115 45 H 2.630118 4.224713 2.735021 9.027357 3.834448 46 H 5.626018 7.052882 2.956510 9.606059 6.692953 47 H 6.660810 7.842202 3.453378 10.519912 7.715252 48 H 5.891705 6.772222 4.156458 11.299701 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098262 4.665249 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825863 8.916104 8.950534 8.913862 9.235410 20 C 7.605854 5.292484 5.289367 4.924616 5.460779 21 C 8.636758 6.387335 6.564554 6.147529 6.741830 22 C 9.598159 7.465667 7.632218 7.344282 7.854454 23 C 9.655104 7.626736 7.652584 7.541517 7.913176 24 C 8.746794 6.739026 6.594035 6.587619 6.859213 25 C 7.684870 5.525035 5.328491 5.224148 5.555848 26 C 3.250386 2.522428 1.519427 2.531617 3.013638 27 C 3.895529 3.607929 2.533545 3.604942 3.644312 28 C 4.458034 4.743728 3.805638 4.753715 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112793 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967149 5.605673 5.842034 4.944152 5.711158 37 H 8.836512 6.577316 6.873662 6.320317 7.015023 38 H 10.449357 8.352248 8.607471 8.279324 8.827949 39 H 9.030000 7.175155 6.921701 7.060612 7.207596 40 H 7.098963 4.990204 4.577616 4.591206 4.798220 41 H 4.383774 3.860813 2.731997 3.841455 3.759699 42 H 5.329137 6.138611 5.431251 6.169267 6.104893 43 H 4.452581 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979822 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579113 30 C 5.852583 8.154455 7.944980 12.768297 9.093752 31 C 4.508963 6.789749 6.584483 11.503693 7.752558 32 H 7.061927 8.516988 7.751060 10.185425 8.072730 33 H 5.515817 7.240236 7.079797 11.542849 8.082540 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017663 9.636414 14.026529 10.653505 43 H 6.493649 8.696814 8.632101 13.639712 9.852286 44 H 3.085714 4.702763 4.656279 9.625819 5.809344 45 H 2.637752 3.936116 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181338 8.537342 5.060633 47 H 2.708764 4.544410 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116985 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892959 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053420 9.629281 9.314305 8.361049 7.699328 33 H 9.091671 10.148113 10.313985 9.439603 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370150 9.180082 8.803833 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005755 44 H 6.799313 7.974220 8.296355 7.510659 6.251655 45 H 5.389517 6.443346 6.650227 5.853002 4.671570 46 H 6.403725 7.387319 7.278051 6.132519 4.910840 47 H 6.747080 7.898794 8.071277 7.124263 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201376 6.276362 33 H 3.343503 4.180235 4.582334 4.319476 3.499391 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066436 36 H 7.256270 8.304995 9.582299 9.978376 9.131672 37 H 8.384836 9.229300 10.591901 11.206381 10.530417 38 H 10.111557 10.739034 12.125670 12.921168 12.414013 39 H 8.165600 8.256184 9.561242 10.672350 10.610099 40 H 5.882661 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367295 3.678297 4.788379 5.529357 5.330209 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130684 3.898244 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504574 0.000000 36 H 7.770866 9.369056 8.079037 5.293839 5.189718 37 H 9.150065 9.530319 9.187130 5.767123 6.830592 38 H 11.056213 10.482797 10.976210 7.137427 8.952040 39 H 9.440854 8.336160 9.793512 5.012671 8.070628 40 H 7.102158 7.108017 7.730253 2.716206 5.607878 41 H 3.368908 4.894415 4.872176 3.168251 4.475988 42 H 3.388129 6.874953 5.084830 6.928549 6.007211 43 H 2.136695 6.994584 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338614 7.416755 6.383724 2.593180 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169657 7.585861 5.750037 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490285 42 H 11.039702 12.288915 13.997010 11.662165 9.535603 43 H 9.619779 11.152341 13.138352 11.558964 9.227514 44 H 5.561311 6.821804 8.794884 8.040379 5.806812 45 H 4.831762 5.590715 7.306866 6.367433 4.283754 46 H 5.850438 6.833830 8.405833 6.368473 4.053222 47 H 5.452658 6.920065 8.816277 7.554336 5.194633 48 H 6.739177 8.085938 9.891294 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473682 6.490514 6.182864 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59174 -24.54410 -24.53184 -18.99249 -14.28278 Alpha occ. eigenvalues -- -14.21674 -14.21321 -14.19707 -14.18690 -10.15773 Alpha occ. eigenvalues -- -10.15444 -10.15327 -10.14694 -10.12944 -10.12182 Alpha occ. eigenvalues -- -10.11875 -10.11507 -10.11293 -10.10914 -10.10892 Alpha occ. eigenvalues -- -10.10332 -10.10018 -10.09467 -10.09449 -10.09387 Alpha occ. eigenvalues -- -10.08803 -10.08614 -10.08493 -10.08361 -10.07999 Alpha occ. eigenvalues -- -10.06527 -7.94585 -5.85731 -5.85313 -5.84928 Alpha occ. eigenvalues -- -1.21419 -1.20536 -1.04566 -1.01445 -0.95119 Alpha occ. eigenvalues -- -0.87651 -0.87309 -0.84655 -0.84559 -0.81425 Alpha occ. eigenvalues -- -0.79628 -0.78427 -0.77056 -0.74710 -0.73668 Alpha occ. eigenvalues -- -0.72626 -0.70933 -0.70158 -0.64310 -0.63290 Alpha occ. eigenvalues -- -0.61490 -0.59988 -0.59672 -0.59000 -0.57442 Alpha occ. eigenvalues -- -0.56242 -0.55919 -0.53134 -0.52779 -0.51090 Alpha occ. eigenvalues -- -0.50520 -0.50030 -0.49123 -0.48206 -0.46765 Alpha occ. eigenvalues -- -0.45612 -0.44855 -0.44009 -0.43776 -0.43029 Alpha occ. eigenvalues -- -0.42818 -0.42160 -0.41826 -0.41170 -0.40590 Alpha occ. eigenvalues -- -0.40509 -0.40342 -0.39775 -0.39359 -0.38984 Alpha occ. eigenvalues -- -0.38102 -0.37938 -0.37675 -0.37277 -0.35510 Alpha occ. eigenvalues -- -0.35198 -0.34959 -0.34418 -0.33845 -0.33548 Alpha occ. eigenvalues -- -0.33015 -0.32865 -0.32631 -0.31606 -0.31247 Alpha occ. eigenvalues -- -0.30767 -0.30289 -0.28580 -0.27596 -0.26856 Alpha occ. eigenvalues -- -0.26399 -0.25945 -0.25474 -0.25069 -0.24875 Alpha occ. eigenvalues -- -0.23535 -0.22284 -0.21666 Alpha virt. eigenvalues -- -0.09162 -0.06342 -0.04822 -0.04424 -0.02836 Alpha virt. eigenvalues -- -0.02328 -0.01376 0.00016 0.00134 0.01978 Alpha virt. eigenvalues -- 0.05829 0.06692 0.07280 0.08240 0.08897 Alpha virt. eigenvalues -- 0.09651 0.10541 0.11099 0.11191 0.11672 Alpha virt. eigenvalues -- 0.12577 0.12673 0.12988 0.13898 0.14508 Alpha virt. eigenvalues -- 0.14730 0.14923 0.15306 0.15867 0.16022 Alpha virt. eigenvalues -- 0.16973 0.17161 0.17437 0.18372 0.19342 Alpha virt. eigenvalues -- 0.20329 0.20368 0.20864 0.21416 0.21972 Alpha virt. eigenvalues -- 0.22971 0.23806 0.24601 0.24873 0.25794 Alpha virt. eigenvalues -- 0.26625 0.28110 0.28495 0.28557 0.30320 Alpha virt. eigenvalues -- 0.31169 0.31236 0.32129 0.33292 0.34508 Alpha virt. eigenvalues -- 0.36139 0.36855 0.37946 0.38241 0.39070 Alpha virt. eigenvalues -- 0.40500 0.41818 0.43448 0.43744 0.46697 Alpha virt. eigenvalues -- 0.47321 0.48173 0.48955 0.49505 0.50141 Alpha virt. eigenvalues -- 0.50207 0.50997 0.51619 0.51959 0.52788 Alpha virt. eigenvalues -- 0.53240 0.53781 0.54033 0.54480 0.54876 Alpha virt. eigenvalues -- 0.55338 0.55852 0.55931 0.56471 0.56982 Alpha virt. eigenvalues -- 0.57274 0.57556 0.58145 0.58321 0.58684 Alpha virt. eigenvalues -- 0.58974 0.59330 0.60104 0.60561 0.60869 Alpha virt. eigenvalues -- 0.61650 0.61790 0.62960 0.63757 0.64014 Alpha virt. eigenvalues -- 0.64397 0.64797 0.65010 0.65628 0.67541 Alpha virt. eigenvalues -- 0.67890 0.68341 0.69238 0.69889 0.70902 Alpha virt. eigenvalues -- 0.71339 0.71809 0.72968 0.73804 0.74299 Alpha virt. eigenvalues -- 0.75034 0.75428 0.76164 0.76353 0.77134 Alpha virt. eigenvalues -- 0.77372 0.77892 0.78225 0.78600 0.79507 Alpha virt. eigenvalues -- 0.79720 0.79936 0.80238 0.80668 0.81485 Alpha virt. eigenvalues -- 0.82355 0.82624 0.83041 0.83800 0.84277 Alpha virt. eigenvalues -- 0.84440 0.84803 0.85148 0.86177 0.86467 Alpha virt. eigenvalues -- 0.86778 0.87402 0.87626 0.87858 0.89005 Alpha virt. eigenvalues -- 0.90787 0.91272 0.91984 0.92723 0.93375 Alpha virt. eigenvalues -- 0.93858 0.94729 0.95137 0.96570 0.97948 Alpha virt. eigenvalues -- 0.98688 0.99046 1.00251 1.01071 1.01530 Alpha virt. eigenvalues -- 1.02569 1.03937 1.04364 1.06461 1.08989 Alpha virt. eigenvalues -- 1.09521 1.10071 1.11197 1.11752 1.12330 Alpha virt. eigenvalues -- 1.13211 1.13597 1.15787 1.16442 1.17646 Alpha virt. eigenvalues -- 1.18128 1.18372 1.19538 1.19790 1.20397 Alpha virt. eigenvalues -- 1.21116 1.21982 1.23879 1.25150 1.25625 Alpha virt. eigenvalues -- 1.26296 1.27597 1.27842 1.29018 1.29823 Alpha virt. eigenvalues -- 1.30349 1.31707 1.32051 1.33074 1.33226 Alpha virt. eigenvalues -- 1.33644 1.33767 1.34258 1.34984 1.35162 Alpha virt. eigenvalues -- 1.36059 1.37317 1.37661 1.38812 1.39268 Alpha virt. eigenvalues -- 1.41067 1.41485 1.43106 1.43614 1.45482 Alpha virt. eigenvalues -- 1.45844 1.46424 1.47234 1.48000 1.49009 Alpha virt. eigenvalues -- 1.50623 1.51263 1.51863 1.53789 1.54967 Alpha virt. eigenvalues -- 1.56232 1.56966 1.57901 1.60804 1.61430 Alpha virt. eigenvalues -- 1.62860 1.64100 1.65484 1.66818 1.68203 Alpha virt. eigenvalues -- 1.68923 1.72569 1.72937 1.73523 1.74088 Alpha virt. eigenvalues -- 1.74598 1.75391 1.75832 1.77509 1.77967 Alpha virt. eigenvalues -- 1.78509 1.79366 1.80055 1.81053 1.81284 Alpha virt. eigenvalues -- 1.81699 1.82092 1.82776 1.84330 1.85133 Alpha virt. eigenvalues -- 1.85815 1.86120 1.86346 1.88385 1.88588 Alpha virt. eigenvalues -- 1.90002 1.90302 1.90635 1.91543 1.91660 Alpha virt. eigenvalues -- 1.91838 1.91942 1.92651 1.93396 1.94355 Alpha virt. eigenvalues -- 1.95023 1.95774 1.96219 1.96489 1.97142 Alpha virt. eigenvalues -- 1.97474 1.99767 2.00603 2.01365 2.02795 Alpha virt. eigenvalues -- 2.03684 2.04450 2.04846 2.06134 2.07056 Alpha virt. eigenvalues -- 2.07726 2.08179 2.08416 2.09580 2.10625 Alpha virt. eigenvalues -- 2.10760 2.11198 2.13416 2.14566 2.15135 Alpha virt. eigenvalues -- 2.17529 2.17606 2.20898 2.22172 2.23121 Alpha virt. eigenvalues -- 2.24165 2.24231 2.25168 2.26183 2.26498 Alpha virt. eigenvalues -- 2.27033 2.28198 2.28447 2.29738 2.30065 Alpha virt. eigenvalues -- 2.30382 2.32186 2.32675 2.33334 2.33787 Alpha virt. eigenvalues -- 2.35278 2.36506 2.36605 2.37636 2.38189 Alpha virt. eigenvalues -- 2.39692 2.40108 2.41163 2.41548 2.41655 Alpha virt. eigenvalues -- 2.42468 2.44319 2.45331 2.46683 2.47293 Alpha virt. eigenvalues -- 2.47836 2.49154 2.49769 2.50381 2.52029 Alpha virt. eigenvalues -- 2.52480 2.53603 2.54925 2.55452 2.56519 Alpha virt. eigenvalues -- 2.56976 2.58176 2.58414 2.59749 2.60649 Alpha virt. eigenvalues -- 2.61217 2.61806 2.63230 2.63503 2.64022 Alpha virt. eigenvalues -- 2.66037 2.66296 2.66509 2.67437 2.68063 Alpha virt. eigenvalues -- 2.69160 2.70619 2.71251 2.72210 2.73392 Alpha virt. eigenvalues -- 2.74867 2.75761 2.77116 2.78044 2.79109 Alpha virt. eigenvalues -- 2.80792 2.81928 2.83440 2.83774 2.85164 Alpha virt. eigenvalues -- 2.85515 2.86115 2.87390 2.89980 2.91946 Alpha virt. eigenvalues -- 2.92777 2.94460 2.96060 2.97549 2.98762 Alpha virt. eigenvalues -- 3.00982 3.01573 3.06199 3.07804 3.09002 Alpha virt. eigenvalues -- 3.10422 3.11090 3.11718 3.12786 3.16200 Alpha virt. eigenvalues -- 3.19652 3.22525 3.23434 3.24755 3.26453 Alpha virt. eigenvalues -- 3.30715 3.30939 3.31374 3.34659 3.38009 Alpha virt. eigenvalues -- 3.40980 3.42662 3.44138 3.46439 3.49033 Alpha virt. eigenvalues -- 3.50048 3.51512 3.51922 3.52310 3.54317 Alpha virt. eigenvalues -- 3.57547 3.58263 3.66725 3.81451 3.86202 Alpha virt. eigenvalues -- 3.87493 4.02451 4.12854 4.14186 4.15993 Alpha virt. eigenvalues -- 4.17515 4.18846 4.21299 4.21886 4.22916 Alpha virt. eigenvalues -- 4.26418 4.27299 4.34317 4.35038 4.39371 Alpha virt. eigenvalues -- 4.40923 4.45388 4.49660 4.51116 4.52180 Alpha virt. eigenvalues -- 4.53226 4.57251 4.61187 4.72010 4.73439 Alpha virt. eigenvalues -- 4.76693 4.85875 4.93541 5.00183 5.33500 Alpha virt. eigenvalues -- 5.82568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320877 -0.000060 0.000000 -0.000376 -0.000036 -0.000000 2 F -0.000060 9.168033 0.000000 0.000018 -0.001029 -0.000005 3 F 0.000000 0.000000 9.147814 0.000000 -0.000000 0.000000 4 O -0.000376 0.000018 0.000000 8.280722 -0.001850 0.003815 5 N -0.000036 -0.001029 -0.000000 -0.001850 6.745573 0.273662 6 N -0.000000 -0.000005 0.000000 0.003815 0.273662 6.832031 7 N 0.000000 0.000017 -0.000000 0.000000 -0.084221 -0.068324 8 N -0.077546 -0.000000 0.000000 -0.013642 0.000047 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000170 -0.117992 0.454343 11 C -0.000000 -0.000473 -0.000000 -0.000003 0.368819 -0.105709 12 C 0.000450 -0.000826 0.000000 -0.052822 0.244403 -0.048855 13 C 0.001599 -0.000339 -0.000033 0.213017 -0.048403 -0.001487 14 C -0.059619 -0.006237 0.000000 -0.047041 0.003084 0.000068 15 C 0.001445 -0.000005 -0.000000 -0.004001 -0.000084 0.000000 16 C 0.293955 0.000191 -0.000000 -0.007259 0.000110 -0.000011 17 C 0.306228 -0.000000 0.000000 -0.000034 -0.000000 0.000000 18 C -0.085679 0.000000 -0.000000 0.000364 -0.000000 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.002423 -0.000000 -0.000000 0.000072 -0.000000 -0.000000 21 C 0.000255 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000038 -0.000000 -0.000000 -0.000076 0.000000 0.000000 26 C -0.000229 -0.054180 0.003260 -0.051107 -0.006052 -0.000345 27 C 0.000002 0.003120 -0.033222 -0.007447 0.000366 0.000356 28 C 0.000000 -0.000093 0.255095 0.000583 -0.000036 -0.000024 29 C 0.000000 0.003048 -0.038754 -0.000007 0.000032 0.000001 30 C -0.000001 -0.041277 0.003169 -0.000065 -0.000028 0.000003 31 C -0.000012 0.244048 0.000138 0.002222 -0.000632 0.000017 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004928 -0.046522 33 H -0.000000 0.003942 -0.000000 -0.000002 -0.044011 0.002814 34 H 0.000829 0.000002 0.000000 0.281375 -0.000200 0.000671 35 H -0.004972 0.012368 -0.000000 0.003356 -0.000001 -0.000003 36 H -0.029356 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000025 -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 0.000014 -0.000000 -0.000000 0.000101 0.000000 -0.000001 41 H 0.000000 -0.000017 -0.000805 0.011846 -0.000075 0.000106 42 H -0.000000 -0.000019 -0.000945 0.000000 0.000000 0.000000 43 H 0.000000 -0.000322 -0.000019 0.000000 -0.000000 0.000000 44 H 0.000209 0.007545 -0.000000 0.003330 -0.034308 0.003302 45 H -0.001127 0.000165 -0.000000 -0.003192 -0.031567 0.001475 46 H 0.000070 -0.000004 0.000000 0.010658 -0.000002 -0.000000 47 H 0.001169 -0.000001 0.000000 0.000191 0.000001 0.000000 48 H -0.000205 0.000031 -0.000000 -0.000016 0.000000 -0.000000 7 8 9 10 11 12 1 S 0.000000 -0.077546 -0.000000 -0.000000 -0.000000 0.000450 2 F 0.000017 -0.000000 0.000000 -0.000001 -0.000473 -0.000826 3 F -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.013642 0.000000 0.000170 -0.000003 -0.052822 5 N -0.084221 0.000047 0.000000 -0.117992 0.368819 0.244403 6 N -0.068324 -0.000007 -0.000000 0.454343 -0.105709 -0.048855 7 N 6.788165 0.000000 0.000000 0.445961 0.502517 0.005645 8 N 0.000000 7.006383 -0.000000 -0.000000 -0.000001 -0.004829 9 N 0.000000 -0.000000 6.738462 -0.000000 -0.000000 0.000000 10 C 0.445961 -0.000000 -0.000000 4.742250 -0.132153 0.008458 11 C 0.502517 -0.000001 -0.000000 -0.132153 4.754307 -0.034227 12 C 0.005645 -0.004829 0.000000 0.008458 -0.034227 5.035862 13 C 0.000010 -0.001215 -0.000000 0.000370 -0.004355 0.324257 14 C 0.000000 -0.062505 0.000000 0.000009 0.000050 -0.066708 15 C 0.000000 -0.003726 -0.000000 -0.000000 -0.000001 0.005050 16 C -0.000000 0.396536 0.000000 0.000000 -0.000009 -0.007452 17 C 0.000000 -0.110394 -0.000000 0.000000 0.000000 -0.000077 18 C -0.000000 0.414900 -0.000000 -0.000000 -0.000000 -0.000061 19 C -0.000000 -0.000000 0.879228 0.000000 -0.000000 0.000000 20 C -0.000000 -0.059950 0.000009 0.000000 -0.000000 0.000022 21 C -0.000000 0.004419 -0.000093 -0.000000 0.000000 0.000000 22 C 0.000000 -0.000127 0.000312 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 -0.092159 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000574 0.000322 0.000000 0.000000 -0.000000 25 C 0.000000 -0.006799 -0.000092 0.000000 0.000000 -0.000003 26 C -0.000663 0.000018 0.000000 0.000214 0.003069 -0.073303 27 C -0.000168 0.000003 -0.000000 0.000454 0.000163 0.001731 28 C 0.000023 0.000000 0.000000 -0.000000 0.000010 0.000026 29 C 0.000006 0.000000 0.000000 -0.000005 -0.000097 0.000003 30 C -0.000041 -0.000000 0.000000 -0.000006 0.000142 -0.000104 31 C -0.000110 0.000001 0.000000 0.000010 0.003262 -0.000641 32 H -0.039980 0.000000 -0.000000 0.404527 0.006391 -0.000140 33 H -0.025608 0.000000 0.000000 0.006043 0.387622 0.002382 34 H 0.000001 0.041854 0.000000 -0.000003 0.000010 -0.003884 35 H 0.000000 0.003887 -0.000000 -0.000000 -0.000003 -0.002112 36 H 0.000000 0.003624 0.000000 0.000000 -0.000000 0.000000 37 H -0.000000 0.000005 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000718 0.000000 -0.000000 -0.000000 39 H 0.000000 -0.000001 0.000708 0.000000 0.000000 -0.000000 40 H -0.000000 0.008314 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 0.000004 -0.000000 0.000050 -0.000021 0.000433 42 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000004 44 H 0.000211 0.000185 0.000000 -0.000289 -0.002421 0.376221 45 H -0.000207 0.001974 -0.000000 -0.000035 0.003295 0.379231 46 H 0.000000 0.003814 -0.000000 -0.000000 -0.000000 0.000356 47 H 0.000000 -0.000063 0.000000 -0.000000 0.000000 -0.000054 48 H -0.000000 0.000067 0.000000 -0.000000 0.000001 0.000030 13 14 15 16 17 18 1 S 0.001599 -0.059619 0.001445 0.293955 0.306228 -0.085679 2 F -0.000339 -0.006237 -0.000005 0.000191 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 O 0.213017 -0.047041 -0.004001 -0.007259 -0.000034 0.000364 5 N -0.048403 0.003084 -0.000084 0.000110 -0.000000 -0.000000 6 N -0.001487 0.000068 0.000000 -0.000011 0.000000 -0.000001 7 N 0.000010 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N -0.001215 -0.062505 -0.003726 0.396536 -0.110394 0.414900 9 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000370 0.000009 -0.000000 0.000000 0.000000 -0.000000 11 C -0.004355 0.000050 -0.000001 -0.000009 0.000000 -0.000000 12 C 0.324257 -0.066708 0.005050 -0.007452 -0.000077 -0.000061 13 C 4.874667 0.330469 -0.047373 -0.034725 -0.000020 0.000281 14 C 0.330469 5.162641 0.337979 0.333960 0.002653 0.004602 15 C -0.047373 0.337979 5.018458 -0.056752 0.000003 -0.000003 16 C -0.034725 0.333960 -0.056752 5.168059 -0.058350 -0.073624 17 C -0.000020 0.002653 0.000003 -0.058350 5.479824 0.499720 18 C 0.000281 0.004602 -0.000003 -0.073624 0.499720 4.644956 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 20 C -0.000018 -0.000077 0.000003 0.011093 -0.066967 0.388164 21 C -0.000000 0.000003 -0.000000 -0.000061 -0.017085 -0.044478 22 C 0.000000 -0.000000 -0.000000 0.000003 0.000209 0.005948 23 C -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000194 24 C 0.000000 -0.000000 0.000000 -0.000013 -0.000189 0.006265 25 C 0.000006 -0.000021 -0.000003 0.000002 0.009643 -0.045924 26 C 0.312771 -0.052828 -0.008600 0.005964 0.000000 0.000006 27 C -0.036374 -0.000450 0.000438 -0.000105 -0.000000 -0.000000 28 C 0.003847 -0.000017 -0.000007 0.000001 0.000000 -0.000000 29 C -0.000246 0.000009 0.000013 -0.000000 -0.000000 0.000000 30 C 0.006101 -0.000021 -0.000080 -0.000001 0.000000 0.000000 31 C -0.054801 -0.001338 -0.001643 0.000102 0.000000 0.000000 32 H 0.000004 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000070 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.020944 -0.007021 0.000282 -0.005240 0.000304 0.000545 35 H -0.028901 0.377450 -0.033642 -0.038979 0.000060 -0.000006 36 H 0.000001 -0.000040 0.000001 0.002609 0.366775 -0.007331 37 H 0.000000 0.000000 -0.000000 -0.000001 0.003646 -0.008037 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000143 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000125 40 H -0.000016 0.000005 0.000002 -0.000136 0.000299 -0.009202 41 H -0.010229 0.000342 0.000039 -0.000011 0.000000 -0.000000 42 H 0.000008 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000124 0.000001 0.000001 -0.000000 0.000000 -0.000000 44 H -0.033449 0.000307 -0.000078 0.000858 -0.000003 -0.000021 45 H -0.035046 -0.005943 -0.000101 0.002686 0.000001 0.000563 46 H -0.006821 -0.034571 0.388726 -0.008792 0.000000 0.000022 47 H 0.004450 -0.030892 0.388986 -0.003951 -0.000058 -0.000016 48 H -0.007450 -0.031214 0.385690 0.005596 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.002423 0.000255 0.000004 -0.000001 0.000017 2 F 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000072 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 6 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.059950 0.004419 -0.000127 -0.000006 0.000574 9 N 0.879228 0.000009 -0.000093 0.000312 -0.092159 0.000322 10 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000022 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000018 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000077 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000003 -0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 0.011093 -0.000061 0.000003 0.000000 -0.000013 17 C -0.000000 -0.066967 -0.017085 0.000209 -0.000002 -0.000189 18 C -0.000006 0.388164 -0.044478 0.005948 0.000194 0.006265 19 C 4.656794 0.000662 0.004595 -0.039657 0.268810 -0.039759 20 C 0.000662 4.771002 0.535955 -0.034005 -0.017395 -0.035895 21 C 0.004595 0.535955 4.962908 0.513511 -0.045364 -0.044774 22 C -0.039657 -0.034005 0.513511 4.887987 0.526844 -0.033156 23 C 0.268810 -0.017395 -0.045364 0.526844 4.887552 0.525700 24 C -0.039759 -0.035895 -0.044774 -0.033156 0.525700 4.908525 25 C 0.004233 0.505197 -0.060302 -0.042803 -0.044801 0.496834 26 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000586 -0.000005 -0.000000 -0.000000 0.000019 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.003807 0.001573 0.000056 -0.000000 -0.000000 37 H -0.000172 -0.034771 0.372212 -0.027508 0.002426 0.000561 38 H -0.003486 0.001491 -0.024741 0.375890 -0.036060 0.003229 39 H -0.003612 0.001523 0.000428 0.003307 -0.036566 0.376705 40 H -0.000158 -0.035419 0.003827 0.000495 0.002601 -0.031896 41 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000037 -0.000002 0.000000 0.000000 0.000000 46 H -0.000000 -0.000006 -0.000000 0.000000 0.000000 0.000000 47 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000038 -0.000229 0.000002 0.000000 0.000000 -0.000001 2 F -0.000000 -0.054180 0.003120 -0.000093 0.003048 -0.041277 3 F -0.000000 0.003260 -0.033222 0.255095 -0.038754 0.003169 4 O -0.000076 -0.051107 -0.007447 0.000583 -0.000007 -0.000065 5 N 0.000000 -0.006052 0.000366 -0.000036 0.000032 -0.000028 6 N 0.000000 -0.000345 0.000356 -0.000024 0.000001 0.000003 7 N 0.000000 -0.000663 -0.000168 0.000023 0.000006 -0.000041 8 N -0.006799 0.000018 0.000003 0.000000 0.000000 -0.000000 9 N -0.000092 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000214 0.000454 -0.000000 -0.000005 -0.000006 11 C 0.000000 0.003069 0.000163 0.000010 -0.000097 0.000142 12 C -0.000003 -0.073303 0.001731 0.000026 0.000003 -0.000104 13 C 0.000006 0.312771 -0.036374 0.003847 -0.000246 0.006101 14 C -0.000021 -0.052828 -0.000450 -0.000017 0.000009 -0.000021 15 C -0.000003 -0.008600 0.000438 -0.000007 0.000013 -0.000080 16 C 0.000002 0.005964 -0.000105 0.000001 -0.000000 -0.000001 17 C 0.009643 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.045924 0.000006 -0.000000 -0.000000 0.000000 0.000000 19 C 0.004233 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.505197 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.060302 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.042803 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.044801 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.496834 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 C 4.977362 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.184090 0.443424 -0.024922 -0.019586 -0.069995 27 C 0.000000 0.443424 5.141475 0.480961 -0.079791 -0.033898 28 C -0.000000 -0.024922 0.480961 4.471288 0.511486 -0.026231 29 C 0.000000 -0.019586 -0.079791 0.511486 5.080389 0.443402 30 C -0.000000 -0.069995 -0.033898 -0.026231 0.443402 5.059583 31 C -0.000000 0.461860 -0.038888 -0.030728 -0.039258 0.523313 32 H 0.000000 0.000003 0.000004 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.001340 -0.000014 0.000026 0.000074 -0.000424 34 H 0.000064 0.006512 0.000215 -0.000005 0.000000 0.000003 35 H 0.000000 -0.008211 -0.000030 0.000008 -0.000012 0.000146 36 H -0.000150 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.003718 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000502 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.025038 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.377048 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027330 0.370682 -0.033710 0.004364 -0.000061 42 H -0.000000 0.000230 0.003915 -0.030381 0.371563 -0.024865 43 H 0.000000 0.003516 0.000362 0.001676 -0.022280 0.368353 44 H 0.000000 -0.004200 -0.000251 0.000002 -0.000007 0.000210 45 H -0.000001 0.005027 -0.000036 0.000001 -0.000000 0.000001 46 H -0.000002 -0.001381 0.000414 -0.000002 -0.000000 0.000002 47 H 0.000000 -0.000023 0.000022 0.000001 -0.000000 0.000000 48 H 0.000000 0.007390 -0.000020 -0.000067 -0.000020 -0.000064 31 32 33 34 35 36 1 S -0.000012 -0.000000 -0.000000 0.000829 -0.004972 -0.029356 2 F 0.244048 -0.000000 0.003942 0.000002 0.012368 0.000000 3 F 0.000138 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 O 0.002222 0.000001 -0.000002 0.281375 0.003356 0.000000 5 N -0.000632 0.004928 -0.044011 -0.000200 -0.000001 0.000000 6 N 0.000017 -0.046522 0.002814 0.000671 -0.000003 0.000000 7 N -0.000110 -0.039980 -0.025608 0.000001 0.000000 0.000000 8 N 0.000001 0.000000 0.000000 0.041854 0.003887 0.003624 9 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000010 0.404527 0.006043 -0.000003 -0.000000 0.000000 11 C 0.003262 0.006391 0.387622 0.000010 -0.000003 -0.000000 12 C -0.000641 -0.000140 0.002382 -0.003884 -0.002112 0.000000 13 C -0.054801 0.000004 -0.000070 -0.020944 -0.028901 0.000001 14 C -0.001338 0.000000 -0.000000 -0.007021 0.377450 -0.000040 15 C -0.001643 0.000000 0.000000 0.000282 -0.033642 0.000001 16 C 0.000102 -0.000000 -0.000000 -0.005240 -0.038979 0.002609 17 C 0.000000 -0.000000 -0.000000 0.000304 0.000060 0.366775 18 C 0.000000 0.000000 0.000000 0.000545 -0.000006 -0.007331 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000000 -0.000586 0.000003 -0.003807 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001573 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000056 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000019 0.000000 -0.000000 25 C -0.000000 0.000000 -0.000000 0.000064 0.000000 -0.000150 26 C 0.461860 0.000003 -0.001340 0.006512 -0.008211 -0.000000 27 C -0.038888 0.000004 -0.000014 0.000215 -0.000030 0.000000 28 C -0.030728 -0.000000 0.000026 -0.000005 0.000008 -0.000000 29 C -0.039258 -0.000000 0.000074 0.000000 -0.000012 0.000000 30 C 0.523313 0.000000 -0.000424 0.000003 0.000146 -0.000000 31 C 4.589284 0.000000 -0.001779 -0.000110 0.000247 -0.000000 32 H 0.000000 0.501702 -0.000103 0.000000 0.000000 -0.000000 33 H -0.001779 -0.000103 0.480962 -0.000000 -0.000015 -0.000000 34 H -0.000110 0.000000 -0.000000 0.339322 0.000023 -0.000002 35 H 0.000247 0.000000 -0.000015 0.000023 0.572094 -0.000004 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 0.453021 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000544 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000605 -0.000000 -0.000003 41 H 0.003264 -0.000001 0.000000 -0.000248 -0.000020 0.000000 42 H 0.002035 0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.029679 -0.000000 0.000039 -0.000000 0.000005 0.000000 44 H 0.000835 0.000006 0.000407 0.000072 0.000132 0.000000 45 H 0.000077 -0.000010 -0.000095 0.002811 0.000208 -0.000002 46 H 0.000022 -0.000000 0.000000 -0.000130 0.004842 -0.000000 47 H 0.000043 -0.000000 0.000000 -0.000060 -0.003402 0.000000 48 H 0.000556 -0.000000 0.000000 -0.000014 -0.003788 -0.000000 37 38 39 40 41 42 1 S -0.000025 -0.000000 -0.000000 0.000014 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000019 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000805 -0.000945 4 O 0.000000 -0.000000 -0.000000 0.000101 0.011846 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000075 0.000000 6 N -0.000000 0.000000 0.000000 -0.000001 0.000106 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N 0.000005 0.000001 -0.000001 0.008314 0.000004 0.000000 9 N -0.000000 0.000718 0.000708 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000050 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000021 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000433 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000016 -0.010229 0.000008 14 C 0.000000 0.000000 -0.000000 0.000005 0.000342 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000039 0.000000 16 C -0.000001 -0.000000 -0.000000 -0.000136 -0.000011 0.000000 17 C 0.003646 0.000001 0.000002 0.000299 0.000000 0.000000 18 C -0.008037 -0.000143 -0.000125 -0.009202 -0.000000 -0.000000 19 C -0.000172 -0.003486 -0.003612 -0.000158 -0.000000 0.000000 20 C -0.034771 0.001491 0.001523 -0.035419 -0.000000 -0.000000 21 C 0.372212 -0.024741 0.000428 0.003827 -0.000000 -0.000000 22 C -0.027508 0.375890 0.003307 0.000495 0.000000 -0.000000 23 C 0.002426 -0.036060 -0.036566 0.002601 -0.000000 0.000000 24 C 0.000561 0.003229 0.376705 -0.031896 0.000000 0.000000 25 C 0.003718 0.000502 -0.025038 0.377048 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027330 0.000230 27 C -0.000000 -0.000000 0.000000 0.000000 0.370682 0.003915 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033710 -0.030381 29 C 0.000000 0.000000 0.000000 -0.000000 0.004364 0.371563 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000061 -0.024865 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003264 0.002035 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000605 -0.000248 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 0.000000 36 H 0.000544 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.533060 -0.003795 0.000017 -0.000147 0.000000 -0.000000 38 H -0.003795 0.501600 -0.000137 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000137 0.501754 -0.003745 0.000000 -0.000000 40 H -0.000147 0.000016 -0.003745 0.522305 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494587 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.498656 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004059 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000003 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000045 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000209 -0.001127 0.000070 0.001169 -0.000205 2 F -0.000322 0.007545 0.000165 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003330 -0.003192 0.010658 0.000191 -0.000016 5 N -0.000000 -0.034308 -0.031567 -0.000002 0.000001 0.000000 6 N 0.000000 0.003302 0.001475 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000211 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000185 0.001974 0.003814 -0.000063 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000289 -0.000035 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002421 0.003295 -0.000000 0.000000 0.000001 12 C 0.000004 0.376221 0.379231 0.000356 -0.000054 0.000030 13 C -0.000124 -0.033449 -0.035046 -0.006821 0.004450 -0.007450 14 C 0.000001 0.000307 -0.005943 -0.034571 -0.030892 -0.031214 15 C 0.000001 -0.000078 -0.000101 0.388726 0.388986 0.385690 16 C -0.000000 0.000858 0.002686 -0.008792 -0.003951 0.005596 17 C 0.000000 -0.000003 0.000001 0.000000 -0.000058 0.000001 18 C -0.000000 -0.000021 0.000563 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 0.003516 -0.004200 0.005027 -0.001381 -0.000023 0.007390 27 C 0.000362 -0.000251 -0.000036 0.000414 0.000022 -0.000020 28 C 0.001676 0.000002 0.000001 -0.000002 0.000001 -0.000067 29 C -0.022280 -0.000007 -0.000000 -0.000000 -0.000000 -0.000020 30 C 0.368353 0.000210 0.000001 0.000002 0.000000 -0.000064 31 C -0.029679 0.000835 0.000077 0.000022 0.000043 0.000556 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000039 0.000407 -0.000095 0.000000 0.000000 0.000000 34 H -0.000000 0.000072 0.002811 -0.000130 -0.000060 -0.000014 35 H 0.000005 0.000132 0.000208 0.004842 -0.003402 -0.003788 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000045 0.000002 -0.000021 42 H -0.004059 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.495551 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.537567 -0.022350 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022350 0.535382 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.552101 -0.027069 -0.026963 47 H 0.000000 -0.000007 0.000001 -0.027069 0.550207 -0.026197 48 H -0.000001 -0.000004 -0.000002 -0.026963 -0.026197 0.554852 Mulliken charges: 1 1 S 0.329659 2 F -0.337639 3 F -0.335698 4 O -0.622901 5 N -0.270498 6 N -0.301370 7 N -0.523233 8 N -0.545797 9 N -0.527414 10 C 0.187626 11 C 0.249830 12 C -0.088471 13 C 0.300582 14 C -0.147090 15 C -0.371019 16 C 0.073749 17 C -0.416191 18 C 0.308126 19 C 0.272530 20 C 0.071317 21 C -0.162780 22 C -0.137308 23 C 0.058228 24 C -0.133066 25 C -0.148632 26 C -0.033060 27 C -0.217411 28 C 0.421190 29 C -0.214327 30 C -0.207265 31 C 0.368285 32 H 0.169190 33 H 0.189151 34 H 0.362936 35 H 0.149275 36 H 0.212490 37 H 0.158269 38 H 0.184913 39 H 0.184781 40 H 0.165041 41 H 0.186937 42 H 0.183997 43 H 0.186981 44 H 0.166025 45 H 0.166870 46 H 0.144648 47 H 0.146719 48 H 0.141830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329659 2 F -0.337639 3 F -0.335698 4 O -0.259965 5 N -0.270498 6 N -0.301370 7 N -0.523233 8 N -0.545797 9 N -0.527414 10 C 0.356815 11 C 0.438980 12 C 0.244424 13 C 0.300582 14 C 0.002184 15 C 0.062178 16 C 0.073749 17 C -0.203702 18 C 0.308126 19 C 0.272530 20 C 0.071317 21 C -0.004512 22 C 0.047605 23 C 0.058228 24 C 0.051715 25 C 0.016409 26 C -0.033060 27 C -0.030474 28 C 0.421190 29 C -0.030330 30 C -0.020284 31 C 0.368285 Electronic spatial extent (au): = 100249.2078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5589 Y= 0.8109 Z= -2.1787 Tot= 10.8118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.7991 YY= -196.9042 ZZ= -225.3667 XY= -84.3304 XZ= -81.5323 YZ= 7.9139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8909 YY= 8.7858 ZZ= -19.6767 XY= -84.3304 XZ= -81.5323 YZ= 7.9139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.3133 YYY= -5165.6226 ZZZ= -3862.6312 XYY= -876.9423 XXY= -1608.3257 XXZ= -1174.2505 XZZ= -927.7246 YZZ= -1423.3707 YYZ= -1040.7268 XYZ= -490.2385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.2841 YYYY= -95735.9724 ZZZZ= -58959.2232 XXXY= -1830.8007 XXXZ= -2361.4642 YYYX= -10366.6408 YYYZ= -25220.6601 ZZZX= -11543.1073 ZZZY= -22550.6688 XXYY= -15338.3045 XXZZ= -10499.3617 YYZZ= -20292.7242 XXYZ= -8038.4688 YYXZ= -4283.2097 ZZXY= -4825.6048 N-N= 3.124738450997D+03 E-N=-1.045171509576D+04 KE= 1.783678244249D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,-2.889985 6549,8.1196527102,6.7365005569\F,-1.7976747409,10.9458762161,2.9975447 928\F,2.3905107046,9.338955658,-0.0585620405\O,1.1837868114,8.32124959 04,4.4672988431\N,1.0895929827,11.2883471056,4.9514936256\N,2.38030509 29,11.0561579671,5.3069293703\N,2.2079398745,12.9792470556,4.100043925 3\N,-0.4641767752,7.3065561426,6.529532347\N,3.5475072656,3.9617969478 ,12.0951937479\C,2.9984024076,12.1015981323,4.7728572603\C,1.013071444 6,12.4264433304,4.2303935502\C,0.0447384033,10.3254927602,5.218951065\ C,0.0560992134,9.1328353091,4.2265551204\C,-1.2586069291,8.3061541352, 4.4099056128\C,-1.2734720094,7.0825524425,3.4948153828\C,-1.4133226861 ,7.8848182953,5.8414642004\C,-2.1562573368,7.3911162865,8.1015889233\C ,-0.8617932795,7.0221990893,7.8189434088\C,2.7959069473,4.4840957501,1 1.3676147604\C,0.0735258649,6.3735609004,8.7391494475\C,-0.2361186896, 6.2147065423,10.0995869666\C,0.649543671,5.5960195116,10.9637293169\C, 1.8799802687,5.1198862095,10.4820917149\C,2.2023467842,5.2758402151,9. 1253818903\C,1.3068434244,5.8954072021,8.2697610786\C,0.1712766884,9.6 334785946,2.7966079829\C,1.2438897523,9.2468675351,1.9916058514\C,1.34 43258497,9.7300508644,0.6957353645\C,0.411942198,10.598505296,0.148764 3174\C,-0.6585886905,10.9966277867,0.9425102501\C,-0.7563923455,10.512 1241471,2.2364052513\H,4.0656374784,12.2363247673,4.8842809619\H,0.076 0162761,12.8066144581,3.8459632394\H,1.0230891679,7.875888952,5.318508 8326\H,-2.0996715993,8.9573446174,4.1519499148\H,-2.712867474,7.262608 7586,9.0186772042\H,-1.1768016026,6.5882940931,10.4917366659\H,0.40091 67125,5.480823996,12.0132404845\H,3.1521847115,4.9083254023,8.75178601 43\H,1.5542225171,6.0105231217,7.2201089307\H,1.994661973,8.5732419635 ,2.3846442154\H,0.5257853837,10.9549418771,-0.8683251668\H,-1.41390594 96,11.6805257379,0.5726804916\H,-0.9090399058,10.8554257525,5.17601457 45\H,0.183117209,9.9474650548,6.2346616423\H,-0.4122104353,6.443208093 4,3.7023636407\H,-2.1836585613,6.4979085455,3.6459078246\H,-1.23198141 32,7.3853240792,2.4453656443\\Version=ES64L-G16RevA.03\HF=-1795.287742 1\RMSD=8.920e-09\RMSF=1.137e-06\Dipole=-4.1542051,0.3190232,-0.8571504 \Quadrupole=8.0971231,6.5320177,-14.6291408,-62.6975907,-60.617246,5.8 837605\PG=C01 [X(C22H17F2N5O1S1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 1 days 4 hours 22 minutes 7.1 seconds. Elapsed time: 0 days 7 hours 6 minutes 31.4 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 20:24:23 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-27856.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.8899856549,8.1196527102,6.7365005569 F,0,-1.7976747409,10.9458762161,2.9975447928 F,0,2.3905107046,9.338955658,-0.0585620405 O,0,1.1837868114,8.3212495904,4.4672988431 N,0,1.0895929827,11.2883471056,4.9514936256 N,0,2.3803050929,11.0561579671,5.3069293703 N,0,2.2079398745,12.9792470556,4.1000439253 N,0,-0.4641767752,7.3065561426,6.529532347 N,0,3.5475072656,3.9617969478,12.0951937479 C,0,2.9984024076,12.1015981323,4.7728572603 C,0,1.0130714446,12.4264433304,4.2303935502 C,0,0.0447384033,10.3254927602,5.218951065 C,0,0.0560992134,9.1328353091,4.2265551204 C,0,-1.2586069291,8.3061541352,4.4099056128 C,0,-1.2734720094,7.0825524425,3.4948153828 C,0,-1.4133226861,7.8848182953,5.8414642004 C,0,-2.1562573368,7.3911162865,8.1015889233 C,0,-0.8617932795,7.0221990893,7.8189434088 C,0,2.7959069473,4.4840957501,11.3676147604 C,0,0.0735258649,6.3735609004,8.7391494475 C,0,-0.2361186896,6.2147065423,10.0995869666 C,0,0.649543671,5.5960195116,10.9637293169 C,0,1.8799802687,5.1198862095,10.4820917149 C,0,2.2023467842,5.2758402151,9.1253818903 C,0,1.3068434244,5.8954072021,8.2697610786 C,0,0.1712766884,9.6334785946,2.7966079829 C,0,1.2438897523,9.2468675351,1.9916058514 C,0,1.3443258497,9.7300508644,0.6957353645 C,0,0.411942198,10.598505296,0.1487643174 C,0,-0.6585886905,10.9966277867,0.9425102501 C,0,-0.7563923455,10.5121241471,2.2364052513 H,0,4.0656374784,12.2363247673,4.8842809619 H,0,0.0760162761,12.8066144581,3.8459632394 H,0,1.0230891679,7.875888952,5.3185088326 H,0,-2.0996715993,8.9573446174,4.1519499148 H,0,-2.712867474,7.2626087586,9.0186772042 H,0,-1.1768016026,6.5882940931,10.4917366659 H,0,0.4009167125,5.480823996,12.0132404845 H,0,3.1521847115,4.9083254023,8.7517860143 H,0,1.5542225171,6.0105231217,7.2201089307 H,0,1.994661973,8.5732419635,2.3846442154 H,0,0.5257853837,10.9549418771,-0.8683251668 H,0,-1.4139059496,11.6805257379,0.5726804916 H,0,-0.9090399058,10.8554257525,5.1760145745 H,0,0.183117209,9.9474650548,6.2346616423 H,0,-0.4122104353,6.4432080934,3.7023636407 H,0,-2.1836585613,6.4979085455,3.6459078246 H,0,-1.2319814132,7.3853240792,2.4453656443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7426 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7125 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3608 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3477 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3587 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3495 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4458 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3267 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3593 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.323 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3072 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.379 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1692 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5516 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.092 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5638 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) 1.5003 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0945 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0925 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0923 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.093 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3754 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0805 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4637 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4238 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4042 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4036 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3834 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0855 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4045 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4032 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3849 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0845 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3957 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3951 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3867 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0825 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3866 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3909 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0837 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3851 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3712 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.2858 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7407 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.6213 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.2809 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.6888 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.926 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.9655 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.9183 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.0938 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9852 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7216 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.3683 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.9013 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8486 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.5034 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.1114 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7498 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1304 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3666 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8205 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3692 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8399 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9777 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4395 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3805 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.1791 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.3062 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6909 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2156 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1359 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2236 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3148 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.7251 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6592 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5055 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3349 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2224 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8625 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6583 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.4787 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7048 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.43 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8579 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0938 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6694 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2354 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2188 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1474 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6338 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9687 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1432 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8849 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8841 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3397 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7755 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1097 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2103 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6799 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9034 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7675 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.329 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9295 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2049 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8646 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6498 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.344 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9916 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8776 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7317 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3905 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5638 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8771 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5591 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1447 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3686 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4861 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1649 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.48 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3543 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0097 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7131 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2607 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9694 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0197 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0089 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.7429 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2648 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8411 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.3416 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.8276 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -169.8611 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5879 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2619 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7251 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.7173 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8603 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1475 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -77.1455 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.4428 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.6502 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 95.2626 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -27.1492 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -143.9418 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2898 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1383 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1214 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.5377 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.5001 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4356 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2817 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9868 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.497 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9181 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 70.1254 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -168.8638 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.4526 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.301 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.2902 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 73.121 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -50.0875 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 70.9233 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.6655 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -56.9587 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.6238 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.4697 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.6333 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -55.0508 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.8557 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.9196 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.4979 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.5914 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 1.1253 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.4439 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.5231 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -58.046 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -118.9009 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.53 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.5269 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6552 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3459 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.1078 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0204 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.0194 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.1729 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.6989 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3001 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6258 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6659 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.2282 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.4801 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0475 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.2442 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4836 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9635 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5264 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0265 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.2215 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.796 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.2482 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.7343 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.7388 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.9121 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.244 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.1051 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.819 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.1675 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.164 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8155 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1586 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8546 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1986 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4975 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9103 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0099 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2126 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6878 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.9888 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1198 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0886 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.98 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0002 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6494 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8906 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2414 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -178.9887 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8201 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3453 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.4635 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4744 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 178.9628 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1442 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.3442 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.967 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0703 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.2255 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.7372 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7355 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0137 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.227 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9489 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2324 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4571 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.951 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.2616 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4528 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0539 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2433 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.75 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 -2.889986 8.119653 6.736501 2 9 0 -1.797675 10.945876 2.997545 3 9 0 2.390511 9.338956 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306929 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961797 12.095194 10 6 0 2.998402 12.101598 4.772857 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156257 7.391116 8.101589 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649544 5.596020 10.963729 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202347 5.275840 9.125382 25 6 0 1.306843 5.895407 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246868 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756392 10.512124 2.236405 32 1 0 4.065637 12.236325 4.884281 33 1 0 0.076016 12.806614 3.845963 34 1 0 1.023089 7.875889 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712867 7.262609 9.018677 37 1 0 -1.176802 6.588294 10.491737 38 1 0 0.400917 5.480824 12.013240 39 1 0 3.152185 4.908325 8.751786 40 1 0 1.554223 6.010523 7.220109 41 1 0 1.994662 8.573242 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572680 44 1 0 -0.909040 10.855426 5.176015 45 1 0 0.183117 9.947465 6.234662 46 1 0 -0.412210 6.443208 3.702364 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231981 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691560 5.427972 0.000000 4 O 4.667498 4.235322 4.793258 0.000000 5 N 5.391096 3.503073 5.531109 3.007821 0.000000 6 N 6.200218 4.775032 5.633594 3.101026 1.358744 7 N 7.520333 4.625478 5.529833 4.783378 2.198820 8 N 2.566809 5.243835 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340399 9.098175 10.523884 10 C 7.374612 5.243070 5.598601 4.204430 2.082508 11 C 6.329524 3.407681 5.461232 4.115566 1.349483 12 C 3.972567 2.951950 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497974 14 C 2.847670 3.041955 5.860882 2.443115 3.834167 15 C 3.767919 3.930310 5.580557 2.918598 5.039315 16 C 1.742633 4.195912 7.168959 2.970485 4.317481 17 C 1.712480 6.230262 9.542287 5.022858 5.970515 18 C 2.547479 6.286255 8.831757 4.135874 5.498199 19 C 8.184978 11.528819 12.421414 8.058352 9.506627 20 C 3.980181 7.574529 9.568788 4.824404 6.287595 21 C 4.688516 8.675334 10.947516 6.178699 7.348619 22 C 6.063535 9.903027 11.769938 7.065119 8.291153 23 C 6.766138 10.172795 11.365147 6.849171 8.322388 24 C 6.302846 9.257422 10.044359 5.657713 7.403364 25 C 4.991145 7.933570 9.077077 4.512048 6.335763 26 C 5.213996 2.374770 3.628187 2.353366 2.868000 27 C 6.393244 3.626246 2.350831 2.643754 3.598942 28 C 7.550736 4.080285 1.347747 4.029291 4.539235 29 C 7.774684 3.621964 2.354609 4.942811 4.899112 30 C 6.842985 2.350162 3.612067 4.793342 4.383285 31 C 5.525124 1.360788 4.067702 3.679825 3.373705 32 H 8.292068 6.293128 5.969296 4.879216 3.124103 33 H 6.254597 2.773604 5.711993 4.661728 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829528 2.319076 6.167315 3.359339 4.030416 36 H 2.444223 7.117448 10.618472 6.084380 6.870754 37 H 4.402483 8.691198 11.471733 6.698460 7.610607 38 H 6.755549 10.769558 12.828565 8.100749 9.168962 39 H 7.133149 9.698681 9.891050 5.820608 7.707216 40 H 4.943004 7.309102 8.047167 3.613121 5.763499 41 H 6.557757 4.515181 2.590805 2.249104 3.844433 42 H 8.805665 4.510377 2.596984 5.986500 5.856563 43 H 7.269890 2.562607 4.511652 5.762013 5.059181 44 H 3.720715 2.354482 6.370833 3.362179 2.057271 45 H 3.610637 3.924193 6.696830 2.601824 2.065474 46 H 4.260965 4.763434 5.512274 2.580576 5.224090 47 H 3.560999 4.511516 6.535876 3.916496 5.947019 48 H 4.658546 3.647251 4.817549 3.286352 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276962 0.000000 8 N 4.862648 6.724734 0.000000 9 N 9.888016 12.125645 7.632667 0.000000 10 C 1.326734 1.359329 6.169910 10.962413 0.000000 11 C 2.214935 1.322987 5.803580 11.829146 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467074 8.141608 2.311201 7.761575 7.735607 18 C 5.752759 7.664196 1.378963 6.862529 7.069657 19 C 8.949672 11.195128 6.480854 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398906 7.556242 21 C 7.297595 9.366266 3.740245 4.834653 8.572728 22 C 8.050344 10.200531 4.881435 3.514127 9.282596 23 C 7.891258 10.129543 5.089138 2.593051 9.087933 24 C 6.929958 9.197637 4.239409 3.515103 8.134442 25 C 6.046821 8.269178 2.855915 4.836668 7.321647 26 C 3.633942 4.128088 4.444445 11.403096 4.241440 27 C 3.944153 4.393809 5.222555 11.632760 4.354671 28 C 4.908658 4.784603 6.570936 12.964352 4.998313 29 C 5.539907 4.950369 7.233168 14.021228 5.507386 30 C 5.318512 4.702955 6.698451 13.840608 5.409815 31 C 4.423004 4.283353 5.365817 12.594683 4.801927 32 H 2.100422 2.148954 6.894105 10.987881 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145874 34 H 3.457785 5.378921 2.000669 8.222911 4.696405 35 H 5.080274 5.893548 3.324582 10.951769 6.021812 36 H 7.355848 9.004846 3.354755 7.717033 8.605894 37 H 7.713433 9.651657 4.089352 5.638143 8.974098 38 H 8.942983 11.050356 5.844035 3.495024 10.149125 39 H 7.089336 9.363230 4.875243 3.497223 8.221843 40 H 5.459038 7.663241 2.496104 5.651276 6.721301 41 H 3.854004 4.732966 4.983019 10.861470 4.377254 42 H 6.448508 5.622468 8.307770 15.036213 6.265109 43 H 6.099097 5.219841 7.451019 14.729654 6.106329 44 H 3.298063 3.922231 3.824185 10.735827 4.121115 45 H 2.630118 4.224713 2.735021 9.027357 3.834448 46 H 5.626018 7.052882 2.956510 9.606059 6.692953 47 H 6.660810 7.842202 3.453378 10.519912 7.715252 48 H 5.891705 6.772222 4.156458 11.299701 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515732 0.000000 13 C 3.429820 1.551583 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528009 0.000000 16 C 5.395303 2.910388 2.514891 1.500274 2.483938 17 C 7.098262 4.665249 4.789989 3.907889 4.700732 18 C 6.752678 4.300408 4.266446 3.664361 4.344100 19 C 10.825863 8.916104 8.950534 8.913862 9.235410 20 C 7.605854 5.292484 5.289367 4.924616 5.460779 21 C 8.636758 6.387335 6.564554 6.147529 6.741830 22 C 9.598159 7.465667 7.632218 7.344282 7.854454 23 C 9.655104 7.626736 7.652584 7.541517 7.913176 24 C 8.746794 6.739026 6.594035 6.587619 6.859213 25 C 7.684870 5.525035 5.328491 5.224148 5.555848 26 C 3.250386 2.522428 1.519427 2.531617 3.013638 27 C 3.895529 3.607929 2.533545 3.604942 3.644312 28 C 4.458034 4.743728 3.805638 4.753715 4.658000 29 C 4.512473 5.090792 4.347780 5.118880 5.137957 30 C 3.955881 4.385549 3.843104 4.429616 4.712996 31 C 3.282013 3.093901 2.554071 3.137296 3.689570 32 H 3.127599 4.464405 5.112793 6.634670 7.549707 33 H 1.081845 2.835849 3.693494 4.727938 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037998 35 H 4.661541 2.758408 2.164188 1.094523 2.151576 36 H 7.967149 5.605673 5.842034 4.944152 5.711158 37 H 8.836512 6.577316 6.873662 6.320317 7.015023 38 H 10.449357 8.352248 8.607471 8.279324 8.827949 39 H 9.030000 7.175155 6.921701 7.060612 7.207596 40 H 7.098963 4.990204 4.577616 4.591206 4.798220 41 H 4.383774 3.860813 2.731997 3.841455 3.759699 42 H 5.329137 6.138611 5.431251 6.169267 6.104893 43 H 4.452581 5.054858 4.690676 5.112220 5.449766 44 H 2.656465 1.091955 2.190955 2.684754 4.146542 45 H 3.294123 1.092576 2.170771 2.846437 4.223285 46 H 6.173277 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808128 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429785 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606181 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010460 2.498969 3.714309 1.404245 22 C 5.977593 4.391667 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450874 2.426117 25 C 4.153756 3.776042 2.485132 3.715617 1.403577 26 C 3.852261 6.211958 5.754117 10.337649 6.778674 27 C 4.872101 7.234411 6.583382 10.630254 7.426640 28 C 6.122747 8.518883 7.933443 11.979822 8.807807 29 C 6.565251 8.951559 8.558272 12.997380 9.579113 30 C 5.852583 8.154455 7.944980 12.768297 9.093752 31 C 4.508963 6.789749 6.584483 11.503693 7.752558 32 H 7.061927 8.516988 7.751060 10.185425 8.072730 33 H 5.515817 7.240236 7.079797 11.542849 8.082540 34 H 2.491920 4.253091 3.245573 7.158130 3.854795 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080454 2.218926 6.601836 2.938117 37 H 4.833420 2.704933 2.726046 4.580090 2.163560 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770937 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017663 9.636414 14.026529 10.653505 43 H 6.493649 8.696814 8.632101 13.639712 9.852286 44 H 3.085714 4.702763 4.656279 9.625819 5.809344 45 H 2.637752 3.936116 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181338 8.537342 5.060633 47 H 2.708764 4.544410 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398540 10.210168 6.506899 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413051 1.404511 0.000000 24 C 2.788666 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384874 0.000000 26 C 8.073876 9.123140 9.075177 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116985 28 C 10.163064 11.090746 10.831127 9.572624 8.489509 29 C 10.892959 11.918254 11.787623 10.588483 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114886 10.198923 9.144988 7.872255 32 H 9.053420 9.629281 9.314305 8.361049 7.699328 33 H 9.091671 10.148113 10.313985 9.439603 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565489 35 H 6.809499 8.078182 8.404428 7.536303 6.159235 36 H 2.898405 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131413 3.391199 3.874029 3.403786 38 H 2.146268 1.084693 2.159241 3.409823 3.873786 39 H 3.873474 3.410107 2.158059 1.084819 2.147548 40 H 3.396823 3.873622 3.397040 2.142403 1.084536 41 H 8.370150 9.180082 8.803833 7.506899 6.502191 42 H 11.972695 12.989645 12.834083 11.616249 10.474424 43 H 11.046461 12.216912 12.332401 11.280336 10.005755 44 H 6.799313 7.974220 8.296355 7.510659 6.251655 45 H 5.389517 6.443346 6.650227 5.853002 4.671570 46 H 6.403725 7.387319 7.278051 6.132519 4.910840 47 H 6.747080 7.898794 8.071277 7.124263 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526030 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789567 2.382600 1.390888 0.000000 31 C 1.395140 2.379481 2.719985 2.393891 1.385090 32 H 5.128278 5.026598 5.588458 6.201376 6.276362 33 H 3.343503 4.180235 4.582334 4.319476 3.499391 34 H 3.189779 3.605082 4.991106 5.874725 5.631733 35 H 2.729710 3.991280 4.940001 5.002710 4.066436 36 H 7.256270 8.304995 9.582299 9.978376 9.131672 37 H 8.384836 9.229300 10.591901 11.206381 10.530417 38 H 10.111557 10.739034 12.125670 12.921168 12.414013 39 H 8.165600 8.256184 9.561242 10.672350 10.610099 40 H 5.882661 6.156905 7.513082 8.506368 8.316611 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148640 1.083734 2.164164 43 H 3.413072 3.872973 3.380434 2.164300 1.083972 44 H 2.884756 4.166896 5.139750 5.204253 4.243256 45 H 3.452382 4.429402 5.663513 6.124897 5.460410 46 H 3.367295 3.678297 4.788379 5.529357 5.330209 47 H 4.012335 4.694846 5.621115 5.981810 5.465590 48 H 2.673332 3.130684 3.898244 4.278013 3.953336 31 32 33 34 35 31 C 0.000000 32 H 5.765075 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809101 7.021329 4.432169 3.504574 0.000000 36 H 7.770866 9.369056 8.079037 5.293839 5.189718 37 H 9.150065 9.530319 9.187130 5.767123 6.830592 38 H 11.056213 10.482797 10.976210 7.137427 8.952040 39 H 9.440854 8.336160 9.793512 5.012671 8.070628 40 H 7.102158 7.108017 7.730253 2.716206 5.607878 41 H 3.368908 4.894415 4.872176 3.168251 4.475988 42 H 3.388129 6.874953 5.084830 6.928549 6.007211 43 H 2.136695 6.994584 3.768597 6.552640 4.549413 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244865 46 H 4.338614 7.416755 6.383724 2.593180 3.061133 47 H 4.487506 8.574187 6.704172 3.870356 2.512361 48 H 3.169657 7.585861 5.750037 3.685234 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958815 4.305150 0.000000 40 H 4.796939 4.300681 4.958307 2.472723 0.000000 41 H 8.239477 8.928782 10.237819 7.437202 5.490285 42 H 11.039702 12.288915 13.997010 11.662165 9.535603 43 H 9.619779 11.152341 13.138352 11.558964 9.227514 44 H 5.561311 6.821804 8.794884 8.040379 5.806812 45 H 4.831762 5.590715 7.306866 6.367433 4.283754 46 H 5.850438 6.833830 8.405833 6.368473 4.053222 47 H 5.452658 6.920065 8.816277 7.554336 5.194633 48 H 6.739177 8.085938 9.891294 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522969 0.000000 44 H 4.629427 6.213105 4.703867 0.000000 45 H 4.471333 7.182260 6.132863 1.771421 0.000000 46 H 3.473682 6.490514 6.182864 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689222 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773191 0.000000 48 H 1.771906 1.770451 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): 0.2418589 0.0696896 0.0645943 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 3124.7384509971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27856.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2076 288. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3164 2675. Error on total polarization charges = 0.00938 SCF Done: E(RM06L) = -1795.28774211 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 0.13558349D+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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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 1.45D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D+02 2.03D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.79D+00 1.55D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.11D-02 7.51D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.10D-05 4.47D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.69D-08 1.54D-05. 27 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.43D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.75D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 372.68 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 -- -88.59174 -24.54410 -24.53184 -18.99249 -14.28278 Alpha occ. eigenvalues -- -14.21674 -14.21321 -14.19707 -14.18690 -10.15773 Alpha occ. eigenvalues -- -10.15444 -10.15327 -10.14694 -10.12944 -10.12182 Alpha occ. eigenvalues -- -10.11875 -10.11507 -10.11293 -10.10914 -10.10892 Alpha occ. eigenvalues -- -10.10332 -10.10018 -10.09467 -10.09449 -10.09387 Alpha occ. eigenvalues -- -10.08803 -10.08614 -10.08493 -10.08361 -10.07999 Alpha occ. eigenvalues -- -10.06527 -7.94585 -5.85731 -5.85313 -5.84928 Alpha occ. eigenvalues -- -1.21419 -1.20536 -1.04566 -1.01445 -0.95119 Alpha occ. eigenvalues -- -0.87651 -0.87309 -0.84655 -0.84559 -0.81425 Alpha occ. eigenvalues -- -0.79628 -0.78427 -0.77056 -0.74710 -0.73668 Alpha occ. eigenvalues -- -0.72626 -0.70933 -0.70158 -0.64310 -0.63290 Alpha occ. eigenvalues -- -0.61490 -0.59988 -0.59672 -0.59000 -0.57442 Alpha occ. eigenvalues -- -0.56242 -0.55919 -0.53134 -0.52779 -0.51090 Alpha occ. eigenvalues -- -0.50520 -0.50030 -0.49123 -0.48206 -0.46765 Alpha occ. eigenvalues -- -0.45612 -0.44855 -0.44009 -0.43776 -0.43029 Alpha occ. eigenvalues -- -0.42818 -0.42160 -0.41826 -0.41170 -0.40590 Alpha occ. eigenvalues -- -0.40509 -0.40342 -0.39775 -0.39359 -0.38984 Alpha occ. eigenvalues -- -0.38102 -0.37938 -0.37675 -0.37277 -0.35510 Alpha occ. eigenvalues -- -0.35198 -0.34959 -0.34418 -0.33845 -0.33548 Alpha occ. eigenvalues -- -0.33015 -0.32865 -0.32631 -0.31606 -0.31247 Alpha occ. eigenvalues -- -0.30767 -0.30289 -0.28580 -0.27596 -0.26856 Alpha occ. eigenvalues -- -0.26399 -0.25945 -0.25474 -0.25069 -0.24875 Alpha occ. eigenvalues -- -0.23535 -0.22284 -0.21666 Alpha virt. eigenvalues -- -0.09162 -0.06342 -0.04822 -0.04424 -0.02836 Alpha virt. eigenvalues -- -0.02328 -0.01376 0.00016 0.00134 0.01978 Alpha virt. eigenvalues -- 0.05829 0.06692 0.07280 0.08240 0.08897 Alpha virt. eigenvalues -- 0.09651 0.10541 0.11099 0.11191 0.11672 Alpha virt. eigenvalues -- 0.12577 0.12673 0.12988 0.13898 0.14508 Alpha virt. eigenvalues -- 0.14730 0.14923 0.15306 0.15867 0.16022 Alpha virt. eigenvalues -- 0.16973 0.17161 0.17437 0.18372 0.19342 Alpha virt. eigenvalues -- 0.20329 0.20368 0.20864 0.21416 0.21972 Alpha virt. eigenvalues -- 0.22971 0.23806 0.24601 0.24873 0.25794 Alpha virt. eigenvalues -- 0.26625 0.28110 0.28495 0.28557 0.30320 Alpha virt. eigenvalues -- 0.31169 0.31236 0.32129 0.33292 0.34508 Alpha virt. eigenvalues -- 0.36139 0.36855 0.37946 0.38241 0.39070 Alpha virt. eigenvalues -- 0.40500 0.41818 0.43448 0.43744 0.46697 Alpha virt. eigenvalues -- 0.47321 0.48173 0.48955 0.49505 0.50141 Alpha virt. eigenvalues -- 0.50207 0.50997 0.51619 0.51959 0.52788 Alpha virt. eigenvalues -- 0.53240 0.53781 0.54033 0.54480 0.54876 Alpha virt. eigenvalues -- 0.55338 0.55852 0.55931 0.56471 0.56982 Alpha virt. eigenvalues -- 0.57274 0.57556 0.58145 0.58321 0.58684 Alpha virt. eigenvalues -- 0.58974 0.59330 0.60104 0.60561 0.60869 Alpha virt. eigenvalues -- 0.61650 0.61790 0.62960 0.63757 0.64014 Alpha virt. eigenvalues -- 0.64397 0.64797 0.65010 0.65628 0.67541 Alpha virt. eigenvalues -- 0.67890 0.68341 0.69238 0.69889 0.70902 Alpha virt. eigenvalues -- 0.71339 0.71809 0.72968 0.73804 0.74299 Alpha virt. eigenvalues -- 0.75034 0.75428 0.76164 0.76353 0.77134 Alpha virt. eigenvalues -- 0.77372 0.77892 0.78225 0.78600 0.79507 Alpha virt. eigenvalues -- 0.79720 0.79936 0.80238 0.80668 0.81485 Alpha virt. eigenvalues -- 0.82355 0.82624 0.83041 0.83800 0.84277 Alpha virt. eigenvalues -- 0.84440 0.84803 0.85148 0.86177 0.86467 Alpha virt. eigenvalues -- 0.86778 0.87402 0.87626 0.87858 0.89005 Alpha virt. eigenvalues -- 0.90787 0.91272 0.91984 0.92723 0.93375 Alpha virt. eigenvalues -- 0.93858 0.94729 0.95137 0.96570 0.97948 Alpha virt. eigenvalues -- 0.98688 0.99046 1.00251 1.01071 1.01530 Alpha virt. eigenvalues -- 1.02569 1.03937 1.04364 1.06461 1.08989 Alpha virt. eigenvalues -- 1.09521 1.10071 1.11197 1.11752 1.12330 Alpha virt. eigenvalues -- 1.13211 1.13597 1.15787 1.16442 1.17646 Alpha virt. eigenvalues -- 1.18128 1.18372 1.19538 1.19790 1.20397 Alpha virt. eigenvalues -- 1.21116 1.21982 1.23879 1.25150 1.25625 Alpha virt. eigenvalues -- 1.26296 1.27597 1.27842 1.29018 1.29823 Alpha virt. eigenvalues -- 1.30349 1.31707 1.32051 1.33074 1.33226 Alpha virt. eigenvalues -- 1.33644 1.33767 1.34258 1.34984 1.35162 Alpha virt. eigenvalues -- 1.36059 1.37317 1.37661 1.38812 1.39268 Alpha virt. eigenvalues -- 1.41067 1.41485 1.43106 1.43614 1.45482 Alpha virt. eigenvalues -- 1.45844 1.46424 1.47234 1.48000 1.49009 Alpha virt. eigenvalues -- 1.50623 1.51263 1.51863 1.53789 1.54967 Alpha virt. eigenvalues -- 1.56232 1.56966 1.57901 1.60804 1.61430 Alpha virt. eigenvalues -- 1.62860 1.64100 1.65484 1.66818 1.68203 Alpha virt. eigenvalues -- 1.68923 1.72569 1.72937 1.73523 1.74088 Alpha virt. eigenvalues -- 1.74598 1.75391 1.75832 1.77509 1.77967 Alpha virt. eigenvalues -- 1.78509 1.79366 1.80055 1.81053 1.81284 Alpha virt. eigenvalues -- 1.81699 1.82092 1.82776 1.84330 1.85133 Alpha virt. eigenvalues -- 1.85815 1.86120 1.86346 1.88385 1.88588 Alpha virt. eigenvalues -- 1.90002 1.90302 1.90635 1.91543 1.91660 Alpha virt. eigenvalues -- 1.91838 1.91942 1.92651 1.93396 1.94355 Alpha virt. eigenvalues -- 1.95023 1.95774 1.96219 1.96489 1.97142 Alpha virt. eigenvalues -- 1.97474 1.99767 2.00603 2.01365 2.02795 Alpha virt. eigenvalues -- 2.03684 2.04450 2.04846 2.06134 2.07056 Alpha virt. eigenvalues -- 2.07726 2.08179 2.08416 2.09580 2.10625 Alpha virt. eigenvalues -- 2.10760 2.11198 2.13416 2.14566 2.15135 Alpha virt. eigenvalues -- 2.17529 2.17606 2.20898 2.22172 2.23121 Alpha virt. eigenvalues -- 2.24165 2.24231 2.25168 2.26183 2.26498 Alpha virt. eigenvalues -- 2.27033 2.28198 2.28447 2.29738 2.30065 Alpha virt. eigenvalues -- 2.30382 2.32186 2.32675 2.33334 2.33787 Alpha virt. eigenvalues -- 2.35278 2.36506 2.36605 2.37636 2.38189 Alpha virt. eigenvalues -- 2.39692 2.40108 2.41163 2.41548 2.41655 Alpha virt. eigenvalues -- 2.42468 2.44319 2.45331 2.46683 2.47293 Alpha virt. eigenvalues -- 2.47836 2.49154 2.49769 2.50381 2.52029 Alpha virt. eigenvalues -- 2.52480 2.53603 2.54925 2.55452 2.56519 Alpha virt. eigenvalues -- 2.56976 2.58176 2.58414 2.59749 2.60649 Alpha virt. eigenvalues -- 2.61217 2.61806 2.63230 2.63503 2.64022 Alpha virt. eigenvalues -- 2.66037 2.66296 2.66509 2.67437 2.68063 Alpha virt. eigenvalues -- 2.69160 2.70619 2.71251 2.72210 2.73392 Alpha virt. eigenvalues -- 2.74867 2.75761 2.77116 2.78044 2.79109 Alpha virt. eigenvalues -- 2.80792 2.81928 2.83440 2.83774 2.85164 Alpha virt. eigenvalues -- 2.85515 2.86115 2.87390 2.89980 2.91946 Alpha virt. eigenvalues -- 2.92777 2.94460 2.96060 2.97549 2.98762 Alpha virt. eigenvalues -- 3.00982 3.01573 3.06199 3.07804 3.09002 Alpha virt. eigenvalues -- 3.10422 3.11090 3.11718 3.12786 3.16200 Alpha virt. eigenvalues -- 3.19652 3.22525 3.23434 3.24755 3.26453 Alpha virt. eigenvalues -- 3.30715 3.30939 3.31374 3.34659 3.38009 Alpha virt. eigenvalues -- 3.40980 3.42662 3.44138 3.46439 3.49033 Alpha virt. eigenvalues -- 3.50048 3.51512 3.51922 3.52310 3.54317 Alpha virt. eigenvalues -- 3.57547 3.58263 3.66725 3.81451 3.86202 Alpha virt. eigenvalues -- 3.87493 4.02451 4.12854 4.14186 4.15993 Alpha virt. eigenvalues -- 4.17515 4.18846 4.21299 4.21886 4.22916 Alpha virt. eigenvalues -- 4.26418 4.27299 4.34317 4.35038 4.39371 Alpha virt. eigenvalues -- 4.40923 4.45388 4.49660 4.51116 4.52180 Alpha virt. eigenvalues -- 4.53226 4.57251 4.61187 4.72010 4.73439 Alpha virt. eigenvalues -- 4.76693 4.85875 4.93541 5.00183 5.33500 Alpha virt. eigenvalues -- 5.82568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320877 -0.000060 0.000000 -0.000376 -0.000036 -0.000000 2 F -0.000060 9.168033 0.000000 0.000018 -0.001029 -0.000005 3 F 0.000000 0.000000 9.147814 0.000000 -0.000000 0.000000 4 O -0.000376 0.000018 0.000000 8.280722 -0.001850 0.003815 5 N -0.000036 -0.001029 -0.000000 -0.001850 6.745572 0.273662 6 N -0.000000 -0.000005 0.000000 0.003815 0.273662 6.832031 7 N 0.000000 0.000017 -0.000000 0.000000 -0.084221 -0.068324 8 N -0.077546 -0.000000 0.000000 -0.013642 0.000047 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000170 -0.117992 0.454343 11 C -0.000000 -0.000473 -0.000000 -0.000003 0.368819 -0.105709 12 C 0.000450 -0.000826 0.000000 -0.052822 0.244403 -0.048855 13 C 0.001599 -0.000339 -0.000033 0.213017 -0.048403 -0.001487 14 C -0.059619 -0.006237 0.000000 -0.047041 0.003084 0.000068 15 C 0.001445 -0.000005 -0.000000 -0.004001 -0.000084 0.000000 16 C 0.293955 0.000191 -0.000000 -0.007259 0.000110 -0.000011 17 C 0.306228 -0.000000 0.000000 -0.000034 -0.000000 0.000000 18 C -0.085679 0.000000 -0.000000 0.000364 -0.000000 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.002423 -0.000000 -0.000000 0.000072 -0.000000 -0.000000 21 C 0.000255 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000038 -0.000000 -0.000000 -0.000076 0.000000 0.000000 26 C -0.000229 -0.054180 0.003260 -0.051107 -0.006052 -0.000345 27 C 0.000002 0.003120 -0.033222 -0.007447 0.000366 0.000356 28 C 0.000000 -0.000093 0.255095 0.000583 -0.000036 -0.000024 29 C 0.000000 0.003048 -0.038754 -0.000007 0.000032 0.000001 30 C -0.000001 -0.041277 0.003169 -0.000065 -0.000028 0.000003 31 C -0.000012 0.244048 0.000138 0.002222 -0.000632 0.000017 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004928 -0.046522 33 H -0.000000 0.003942 -0.000000 -0.000002 -0.044011 0.002814 34 H 0.000829 0.000002 0.000000 0.281375 -0.000200 0.000671 35 H -0.004972 0.012368 -0.000000 0.003356 -0.000001 -0.000003 36 H -0.029356 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000025 -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 0.000014 -0.000000 -0.000000 0.000101 0.000000 -0.000001 41 H 0.000000 -0.000017 -0.000805 0.011846 -0.000075 0.000106 42 H -0.000000 -0.000019 -0.000945 0.000000 0.000000 0.000000 43 H 0.000000 -0.000322 -0.000019 0.000000 -0.000000 0.000000 44 H 0.000209 0.007545 -0.000000 0.003330 -0.034308 0.003302 45 H -0.001127 0.000165 -0.000000 -0.003192 -0.031567 0.001475 46 H 0.000070 -0.000004 0.000000 0.010658 -0.000002 -0.000000 47 H 0.001169 -0.000001 0.000000 0.000191 0.000001 0.000000 48 H -0.000205 0.000031 -0.000000 -0.000016 0.000000 -0.000000 7 8 9 10 11 12 1 S 0.000000 -0.077546 -0.000000 -0.000000 -0.000000 0.000450 2 F 0.000017 -0.000000 0.000000 -0.000001 -0.000473 -0.000826 3 F -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.013642 0.000000 0.000170 -0.000003 -0.052822 5 N -0.084221 0.000047 0.000000 -0.117992 0.368819 0.244403 6 N -0.068324 -0.000007 -0.000000 0.454343 -0.105709 -0.048855 7 N 6.788165 0.000000 0.000000 0.445961 0.502517 0.005645 8 N 0.000000 7.006386 -0.000000 -0.000000 -0.000001 -0.004829 9 N 0.000000 -0.000000 6.738465 -0.000000 -0.000000 0.000000 10 C 0.445961 -0.000000 -0.000000 4.742250 -0.132153 0.008458 11 C 0.502517 -0.000001 -0.000000 -0.132153 4.754306 -0.034227 12 C 0.005645 -0.004829 0.000000 0.008458 -0.034227 5.035862 13 C 0.000010 -0.001215 -0.000000 0.000370 -0.004355 0.324257 14 C 0.000000 -0.062505 0.000000 0.000009 0.000050 -0.066708 15 C 0.000000 -0.003726 -0.000000 -0.000000 -0.000001 0.005050 16 C -0.000000 0.396536 0.000000 0.000000 -0.000009 -0.007452 17 C 0.000000 -0.110394 -0.000000 0.000000 0.000000 -0.000077 18 C -0.000000 0.414900 -0.000000 -0.000000 -0.000000 -0.000061 19 C -0.000000 -0.000000 0.879227 0.000000 -0.000000 0.000000 20 C -0.000000 -0.059950 0.000009 0.000000 -0.000000 0.000022 21 C -0.000000 0.004419 -0.000093 -0.000000 0.000000 0.000000 22 C 0.000000 -0.000127 0.000312 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 -0.092159 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000574 0.000322 0.000000 0.000000 -0.000000 25 C 0.000000 -0.006799 -0.000092 0.000000 0.000000 -0.000003 26 C -0.000663 0.000018 0.000000 0.000214 0.003069 -0.073303 27 C -0.000168 0.000003 -0.000000 0.000454 0.000163 0.001731 28 C 0.000023 0.000000 0.000000 -0.000000 0.000010 0.000026 29 C 0.000006 0.000000 0.000000 -0.000005 -0.000097 0.000003 30 C -0.000041 -0.000000 0.000000 -0.000006 0.000142 -0.000104 31 C -0.000110 0.000001 0.000000 0.000010 0.003262 -0.000641 32 H -0.039980 0.000000 -0.000000 0.404527 0.006391 -0.000140 33 H -0.025608 0.000000 0.000000 0.006043 0.387622 0.002382 34 H 0.000001 0.041854 0.000000 -0.000003 0.000010 -0.003884 35 H 0.000000 0.003887 -0.000000 -0.000000 -0.000003 -0.002112 36 H 0.000000 0.003624 0.000000 0.000000 -0.000000 0.000000 37 H -0.000000 0.000005 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000718 0.000000 -0.000000 -0.000000 39 H 0.000000 -0.000001 0.000708 0.000000 0.000000 -0.000000 40 H -0.000000 0.008314 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 0.000004 -0.000000 0.000050 -0.000021 0.000433 42 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000004 44 H 0.000211 0.000185 0.000000 -0.000289 -0.002421 0.376221 45 H -0.000207 0.001974 -0.000000 -0.000035 0.003295 0.379231 46 H 0.000000 0.003814 -0.000000 -0.000000 -0.000000 0.000356 47 H 0.000000 -0.000063 0.000000 -0.000000 0.000000 -0.000054 48 H -0.000000 0.000067 0.000000 -0.000000 0.000001 0.000030 13 14 15 16 17 18 1 S 0.001599 -0.059619 0.001445 0.293955 0.306228 -0.085679 2 F -0.000339 -0.006237 -0.000005 0.000191 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 O 0.213017 -0.047041 -0.004001 -0.007259 -0.000034 0.000364 5 N -0.048403 0.003084 -0.000084 0.000110 -0.000000 -0.000000 6 N -0.001487 0.000068 0.000000 -0.000011 0.000000 -0.000001 7 N 0.000010 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N -0.001215 -0.062505 -0.003726 0.396536 -0.110394 0.414900 9 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000370 0.000009 -0.000000 0.000000 0.000000 -0.000000 11 C -0.004355 0.000050 -0.000001 -0.000009 0.000000 -0.000000 12 C 0.324257 -0.066708 0.005050 -0.007452 -0.000077 -0.000061 13 C 4.874667 0.330469 -0.047373 -0.034725 -0.000020 0.000281 14 C 0.330469 5.162641 0.337979 0.333960 0.002653 0.004602 15 C -0.047373 0.337979 5.018458 -0.056752 0.000003 -0.000003 16 C -0.034725 0.333960 -0.056752 5.168058 -0.058350 -0.073624 17 C -0.000020 0.002653 0.000003 -0.058350 5.479825 0.499720 18 C 0.000281 0.004602 -0.000003 -0.073624 0.499720 4.644955 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 20 C -0.000018 -0.000077 0.000003 0.011093 -0.066967 0.388165 21 C -0.000000 0.000003 -0.000000 -0.000061 -0.017085 -0.044478 22 C 0.000000 -0.000000 -0.000000 0.000003 0.000209 0.005948 23 C -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000194 24 C 0.000000 -0.000000 0.000000 -0.000013 -0.000189 0.006265 25 C 0.000006 -0.000021 -0.000003 0.000002 0.009643 -0.045924 26 C 0.312771 -0.052828 -0.008600 0.005964 0.000000 0.000006 27 C -0.036374 -0.000450 0.000438 -0.000105 -0.000000 -0.000000 28 C 0.003847 -0.000017 -0.000007 0.000001 0.000000 -0.000000 29 C -0.000246 0.000009 0.000013 -0.000000 -0.000000 0.000000 30 C 0.006101 -0.000021 -0.000080 -0.000001 0.000000 0.000000 31 C -0.054801 -0.001338 -0.001643 0.000102 0.000000 0.000000 32 H 0.000004 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000070 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.020944 -0.007021 0.000282 -0.005240 0.000304 0.000545 35 H -0.028901 0.377450 -0.033642 -0.038979 0.000060 -0.000006 36 H 0.000001 -0.000040 0.000001 0.002609 0.366775 -0.007331 37 H 0.000000 0.000000 -0.000000 -0.000001 0.003646 -0.008037 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000143 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000125 40 H -0.000016 0.000005 0.000002 -0.000136 0.000299 -0.009202 41 H -0.010229 0.000342 0.000039 -0.000011 0.000000 -0.000000 42 H 0.000008 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000124 0.000001 0.000001 -0.000000 0.000000 -0.000000 44 H -0.033449 0.000307 -0.000078 0.000858 -0.000003 -0.000021 45 H -0.035046 -0.005943 -0.000101 0.002686 0.000001 0.000563 46 H -0.006821 -0.034571 0.388726 -0.008792 0.000000 0.000022 47 H 0.004450 -0.030892 0.388986 -0.003951 -0.000058 -0.000016 48 H -0.007450 -0.031214 0.385690 0.005596 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.002423 0.000255 0.000004 -0.000001 0.000017 2 F 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000072 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 6 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.059950 0.004419 -0.000127 -0.000006 0.000574 9 N 0.879227 0.000009 -0.000093 0.000312 -0.092159 0.000322 10 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000022 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000018 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000077 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000003 -0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 0.011093 -0.000061 0.000003 0.000000 -0.000013 17 C -0.000000 -0.066967 -0.017085 0.000209 -0.000002 -0.000189 18 C -0.000006 0.388165 -0.044478 0.005948 0.000194 0.006265 19 C 4.656792 0.000662 0.004595 -0.039657 0.268811 -0.039759 20 C 0.000662 4.771000 0.535955 -0.034005 -0.017395 -0.035895 21 C 0.004595 0.535955 4.962908 0.513511 -0.045364 -0.044774 22 C -0.039657 -0.034005 0.513511 4.887989 0.526844 -0.033156 23 C 0.268811 -0.017395 -0.045364 0.526844 4.887552 0.525700 24 C -0.039759 -0.035895 -0.044774 -0.033156 0.525700 4.908525 25 C 0.004233 0.505197 -0.060302 -0.042803 -0.044801 0.496834 26 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 -0.000586 -0.000005 -0.000000 -0.000000 0.000019 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.003807 0.001573 0.000056 -0.000000 -0.000000 37 H -0.000172 -0.034771 0.372212 -0.027508 0.002426 0.000561 38 H -0.003486 0.001491 -0.024741 0.375890 -0.036060 0.003229 39 H -0.003612 0.001523 0.000428 0.003307 -0.036566 0.376705 40 H -0.000158 -0.035419 0.003827 0.000495 0.002601 -0.031896 41 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000037 -0.000002 0.000000 0.000000 0.000000 46 H -0.000000 -0.000006 -0.000000 0.000000 0.000000 0.000000 47 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000038 -0.000229 0.000002 0.000000 0.000000 -0.000001 2 F -0.000000 -0.054180 0.003120 -0.000093 0.003048 -0.041277 3 F -0.000000 0.003260 -0.033222 0.255095 -0.038754 0.003169 4 O -0.000076 -0.051107 -0.007447 0.000583 -0.000007 -0.000065 5 N 0.000000 -0.006052 0.000366 -0.000036 0.000032 -0.000028 6 N 0.000000 -0.000345 0.000356 -0.000024 0.000001 0.000003 7 N 0.000000 -0.000663 -0.000168 0.000023 0.000006 -0.000041 8 N -0.006799 0.000018 0.000003 0.000000 0.000000 -0.000000 9 N -0.000092 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000214 0.000454 -0.000000 -0.000005 -0.000006 11 C 0.000000 0.003069 0.000163 0.000010 -0.000097 0.000142 12 C -0.000003 -0.073303 0.001731 0.000026 0.000003 -0.000104 13 C 0.000006 0.312771 -0.036374 0.003847 -0.000246 0.006101 14 C -0.000021 -0.052828 -0.000450 -0.000017 0.000009 -0.000021 15 C -0.000003 -0.008600 0.000438 -0.000007 0.000013 -0.000080 16 C 0.000002 0.005964 -0.000105 0.000001 -0.000000 -0.000001 17 C 0.009643 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.045924 0.000006 -0.000000 -0.000000 0.000000 0.000000 19 C 0.004233 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.505197 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.060302 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.042803 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.044801 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.496834 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 C 4.977361 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.184090 0.443424 -0.024922 -0.019586 -0.069995 27 C 0.000000 0.443424 5.141474 0.480961 -0.079791 -0.033898 28 C -0.000000 -0.024922 0.480961 4.471288 0.511486 -0.026231 29 C 0.000000 -0.019586 -0.079791 0.511486 5.080389 0.443402 30 C -0.000000 -0.069995 -0.033898 -0.026231 0.443402 5.059583 31 C -0.000000 0.461860 -0.038888 -0.030728 -0.039258 0.523313 32 H 0.000000 0.000003 0.000004 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.001340 -0.000014 0.000026 0.000074 -0.000424 34 H 0.000064 0.006512 0.000215 -0.000005 0.000000 0.000003 35 H 0.000000 -0.008211 -0.000030 0.000008 -0.000012 0.000146 36 H -0.000150 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.003718 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000502 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.025038 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.377048 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027330 0.370682 -0.033710 0.004364 -0.000061 42 H -0.000000 0.000230 0.003915 -0.030381 0.371563 -0.024865 43 H 0.000000 0.003516 0.000362 0.001676 -0.022280 0.368353 44 H 0.000000 -0.004200 -0.000251 0.000002 -0.000007 0.000210 45 H -0.000001 0.005027 -0.000036 0.000001 -0.000000 0.000001 46 H -0.000002 -0.001381 0.000414 -0.000002 -0.000000 0.000002 47 H 0.000000 -0.000023 0.000022 0.000001 -0.000000 0.000000 48 H 0.000000 0.007390 -0.000020 -0.000067 -0.000020 -0.000064 31 32 33 34 35 36 1 S -0.000012 -0.000000 -0.000000 0.000829 -0.004972 -0.029356 2 F 0.244048 -0.000000 0.003942 0.000002 0.012368 0.000000 3 F 0.000138 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 O 0.002222 0.000001 -0.000002 0.281375 0.003356 0.000000 5 N -0.000632 0.004928 -0.044011 -0.000200 -0.000001 0.000000 6 N 0.000017 -0.046522 0.002814 0.000671 -0.000003 0.000000 7 N -0.000110 -0.039980 -0.025608 0.000001 0.000000 0.000000 8 N 0.000001 0.000000 0.000000 0.041854 0.003887 0.003624 9 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000010 0.404527 0.006043 -0.000003 -0.000000 0.000000 11 C 0.003262 0.006391 0.387622 0.000010 -0.000003 -0.000000 12 C -0.000641 -0.000140 0.002382 -0.003884 -0.002112 0.000000 13 C -0.054801 0.000004 -0.000070 -0.020944 -0.028901 0.000001 14 C -0.001338 0.000000 -0.000000 -0.007021 0.377450 -0.000040 15 C -0.001643 0.000000 0.000000 0.000282 -0.033642 0.000001 16 C 0.000102 -0.000000 -0.000000 -0.005240 -0.038979 0.002609 17 C 0.000000 -0.000000 -0.000000 0.000304 0.000060 0.366775 18 C 0.000000 0.000000 0.000000 0.000545 -0.000006 -0.007331 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000000 -0.000586 0.000003 -0.003807 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001573 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000056 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000019 0.000000 -0.000000 25 C -0.000000 0.000000 -0.000000 0.000064 0.000000 -0.000150 26 C 0.461860 0.000003 -0.001340 0.006512 -0.008211 -0.000000 27 C -0.038888 0.000004 -0.000014 0.000215 -0.000030 0.000000 28 C -0.030728 -0.000000 0.000026 -0.000005 0.000008 -0.000000 29 C -0.039258 -0.000000 0.000074 0.000000 -0.000012 0.000000 30 C 0.523313 0.000000 -0.000424 0.000003 0.000146 -0.000000 31 C 4.589284 0.000000 -0.001779 -0.000110 0.000247 -0.000000 32 H 0.000000 0.501702 -0.000103 0.000000 0.000000 -0.000000 33 H -0.001779 -0.000103 0.480962 -0.000000 -0.000015 -0.000000 34 H -0.000110 0.000000 -0.000000 0.339322 0.000023 -0.000002 35 H 0.000247 0.000000 -0.000015 0.000023 0.572094 -0.000004 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 0.453021 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000544 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000605 -0.000000 -0.000003 41 H 0.003264 -0.000001 0.000000 -0.000248 -0.000020 0.000000 42 H 0.002035 0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.029679 -0.000000 0.000039 -0.000000 0.000005 0.000000 44 H 0.000835 0.000006 0.000407 0.000072 0.000132 0.000000 45 H 0.000077 -0.000010 -0.000095 0.002811 0.000208 -0.000002 46 H 0.000022 -0.000000 0.000000 -0.000130 0.004842 -0.000000 47 H 0.000043 -0.000000 0.000000 -0.000060 -0.003402 0.000000 48 H 0.000556 -0.000000 0.000000 -0.000014 -0.003788 -0.000000 37 38 39 40 41 42 1 S -0.000025 -0.000000 -0.000000 0.000014 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000019 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000805 -0.000945 4 O 0.000000 -0.000000 -0.000000 0.000101 0.011846 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000075 0.000000 6 N -0.000000 0.000000 0.000000 -0.000001 0.000106 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N 0.000005 0.000001 -0.000001 0.008314 0.000004 0.000000 9 N -0.000000 0.000718 0.000708 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000050 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000021 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000433 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000016 -0.010229 0.000008 14 C 0.000000 0.000000 -0.000000 0.000005 0.000342 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000039 0.000000 16 C -0.000001 -0.000000 -0.000000 -0.000136 -0.000011 0.000000 17 C 0.003646 0.000001 0.000002 0.000299 0.000000 0.000000 18 C -0.008037 -0.000143 -0.000125 -0.009202 -0.000000 -0.000000 19 C -0.000172 -0.003486 -0.003612 -0.000158 -0.000000 0.000000 20 C -0.034771 0.001491 0.001523 -0.035419 -0.000000 -0.000000 21 C 0.372212 -0.024741 0.000428 0.003827 -0.000000 -0.000000 22 C -0.027508 0.375890 0.003307 0.000495 0.000000 -0.000000 23 C 0.002426 -0.036060 -0.036566 0.002601 -0.000000 0.000000 24 C 0.000561 0.003229 0.376705 -0.031896 0.000000 0.000000 25 C 0.003718 0.000502 -0.025038 0.377048 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027330 0.000230 27 C -0.000000 -0.000000 0.000000 0.000000 0.370682 0.003915 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033710 -0.030381 29 C 0.000000 0.000000 0.000000 -0.000000 0.004364 0.371563 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000061 -0.024865 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003264 0.002035 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000605 -0.000248 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 0.000000 36 H 0.000544 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.533060 -0.003795 0.000017 -0.000147 0.000000 -0.000000 38 H -0.003795 0.501600 -0.000137 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000137 0.501754 -0.003745 0.000000 -0.000000 40 H -0.000147 0.000016 -0.003745 0.522305 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494587 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.498656 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004059 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000003 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000045 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000209 -0.001127 0.000070 0.001169 -0.000205 2 F -0.000322 0.007545 0.000165 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003330 -0.003192 0.010658 0.000191 -0.000016 5 N -0.000000 -0.034308 -0.031567 -0.000002 0.000001 0.000000 6 N 0.000000 0.003302 0.001475 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000211 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000185 0.001974 0.003814 -0.000063 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000289 -0.000035 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002421 0.003295 -0.000000 0.000000 0.000001 12 C 0.000004 0.376221 0.379231 0.000356 -0.000054 0.000030 13 C -0.000124 -0.033449 -0.035046 -0.006821 0.004450 -0.007450 14 C 0.000001 0.000307 -0.005943 -0.034571 -0.030892 -0.031214 15 C 0.000001 -0.000078 -0.000101 0.388726 0.388986 0.385690 16 C -0.000000 0.000858 0.002686 -0.008792 -0.003951 0.005596 17 C 0.000000 -0.000003 0.000001 0.000000 -0.000058 0.000001 18 C -0.000000 -0.000021 0.000563 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 0.003516 -0.004200 0.005027 -0.001381 -0.000023 0.007390 27 C 0.000362 -0.000251 -0.000036 0.000414 0.000022 -0.000020 28 C 0.001676 0.000002 0.000001 -0.000002 0.000001 -0.000067 29 C -0.022280 -0.000007 -0.000000 -0.000000 -0.000000 -0.000020 30 C 0.368353 0.000210 0.000001 0.000002 0.000000 -0.000064 31 C -0.029679 0.000835 0.000077 0.000022 0.000043 0.000556 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000039 0.000407 -0.000095 0.000000 0.000000 0.000000 34 H -0.000000 0.000072 0.002811 -0.000130 -0.000060 -0.000014 35 H 0.000005 0.000132 0.000208 0.004842 -0.003402 -0.003788 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000045 0.000002 -0.000021 42 H -0.004059 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.495551 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.537567 -0.022350 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022350 0.535382 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.552101 -0.027069 -0.026963 47 H 0.000000 -0.000007 0.000001 -0.027069 0.550207 -0.026197 48 H -0.000001 -0.000004 -0.000002 -0.026963 -0.026197 0.554852 Mulliken charges: 1 1 S 0.329659 2 F -0.337639 3 F -0.335698 4 O -0.622901 5 N -0.270498 6 N -0.301369 7 N -0.523234 8 N -0.545799 9 N -0.527417 10 C 0.187626 11 C 0.249830 12 C -0.088471 13 C 0.300582 14 C -0.147090 15 C -0.371019 16 C 0.073750 17 C -0.416192 18 C 0.308127 19 C 0.272533 20 C 0.071318 21 C -0.162780 22 C -0.137309 23 C 0.058227 24 C -0.133066 25 C -0.148631 26 C -0.033060 27 C -0.217411 28 C 0.421190 29 C -0.214327 30 C -0.207265 31 C 0.368285 32 H 0.169190 33 H 0.189151 34 H 0.362936 35 H 0.149275 36 H 0.212490 37 H 0.158268 38 H 0.184913 39 H 0.184780 40 H 0.165041 41 H 0.186937 42 H 0.183997 43 H 0.186981 44 H 0.166025 45 H 0.166870 46 H 0.144648 47 H 0.146719 48 H 0.141830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329659 2 F -0.337639 3 F -0.335698 4 O -0.259965 5 N -0.270498 6 N -0.301369 7 N -0.523234 8 N -0.545799 9 N -0.527417 10 C 0.356815 11 C 0.438981 12 C 0.244424 13 C 0.300582 14 C 0.002185 15 C 0.062178 16 C 0.073750 17 C -0.203702 18 C 0.308127 19 C 0.272533 20 C 0.071318 21 C -0.004511 22 C 0.047604 23 C 0.058227 24 C 0.051715 25 C 0.016410 26 C -0.033060 27 C -0.030474 28 C 0.421190 29 C -0.030330 30 C -0.020284 31 C 0.368285 APT charges: 1 1 S -0.175525 2 F -0.655813 3 F -0.678179 4 O -0.904164 5 N -0.297083 6 N -0.305166 7 N -0.615573 8 N -0.727631 9 N -0.626387 10 C 0.296940 11 C 0.378722 12 C 0.312273 13 C 0.669784 14 C 0.010217 15 C 0.012907 16 C 0.482773 17 C -0.054127 18 C 0.148927 19 C 0.547119 20 C 0.388517 21 C -0.205505 22 C 0.108926 23 C -0.198130 24 C 0.128853 25 C -0.217670 26 C -0.010994 27 C -0.152280 28 C 0.723451 29 C -0.097336 30 C -0.032229 31 C 0.533884 32 H 0.048405 33 H 0.094580 34 H 0.512073 35 H -0.003481 36 H 0.115859 37 H 0.041980 38 H 0.045059 39 H 0.044190 40 H 0.074295 41 H 0.125851 42 H 0.065522 43 H 0.066438 44 H 0.015271 45 H -0.015553 46 H 0.017550 47 H -0.017825 48 H -0.019717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.175525 2 F -0.655813 3 F -0.678179 4 O -0.392091 5 N -0.297083 6 N -0.305166 7 N -0.615573 8 N -0.727631 9 N -0.626387 10 C 0.345345 11 C 0.473302 12 C 0.311992 13 C 0.669784 14 C 0.006736 15 C -0.007084 16 C 0.482773 17 C 0.061733 18 C 0.148927 19 C 0.547119 20 C 0.388517 21 C -0.163525 22 C 0.153985 23 C -0.198130 24 C 0.173044 25 C -0.143375 26 C -0.010994 27 C -0.026429 28 C 0.723451 29 C -0.031814 30 C 0.034210 31 C 0.533884 Electronic spatial extent (au): = 100249.2081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5590 Y= 0.8109 Z= -2.1787 Tot= 10.8118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.7992 YY= -196.9041 ZZ= -225.3672 XY= -84.3305 XZ= -81.5325 YZ= 7.9139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8910 YY= 8.7860 ZZ= -19.6770 XY= -84.3305 XZ= -81.5325 YZ= 7.9139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.3135 YYY= -5165.6220 ZZZ= -3862.6383 XYY= -876.9429 XXY= -1608.3259 XXZ= -1174.2513 XZZ= -927.7272 YZZ= -1423.3717 YYZ= -1040.7262 XYZ= -490.2393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.2850 YYYY= -95735.9734 ZZZZ= -58959.3232 XXXY= -1830.8018 XXXZ= -2361.4674 YYYX= -10366.6460 YYYZ= -25220.6553 ZZZX= -11543.1394 ZZZY= -22550.6907 XXYY= -15338.3053 XXZZ= -10499.3713 YYZZ= -20292.7237 XXYZ= -8038.4714 YYXZ= -4283.2136 ZZXY= -4825.6145 N-N= 3.124738450997D+03 E-N=-1.045171508752D+04 KE= 1.783678247226D+03 Exact polarizability: 407.050 -87.152 278.503 37.196-112.260 432.487 Approx polarizability: 623.532-159.541 386.148 38.778-147.118 580.163 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 --- -8.4060 -0.0020 -0.0018 -0.0008 3.4701 5.2407 Low frequencies --- 15.0225 25.7535 28.0214 Diagonal vibrational polarizability: 101.3156193 98.9728429 97.8687690 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 -- 14.9356 25.7396 28.0127 Red. masses -- 8.3067 5.9014 7.2966 Frc consts -- 0.0011 0.0023 0.0034 IR Inten -- 0.4412 0.2571 0.8375 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.15 -0.07 0.02 0.07 0.01 -0.04 0.02 0.01 2 9 0.02 0.08 0.08 -0.09 -0.10 -0.04 -0.00 0.03 -0.10 3 9 -0.08 0.04 -0.05 0.09 0.18 0.06 0.01 -0.21 0.03 4 8 -0.04 -0.07 -0.06 -0.03 -0.03 -0.03 -0.04 0.08 0.07 5 7 0.09 -0.10 0.04 -0.02 -0.07 0.02 -0.03 0.04 0.06 6 7 0.08 -0.17 0.03 -0.05 -0.08 0.11 -0.09 0.05 0.27 7 7 0.17 -0.13 0.08 0.07 -0.12 0.03 0.11 -0.01 0.14 8 7 -0.02 0.02 -0.02 -0.03 -0.06 -0.04 -0.04 0.03 -0.01 9 7 0.08 0.25 0.05 0.04 0.06 -0.02 0.12 0.04 -0.14 10 6 0.13 -0.18 0.05 0.01 -0.11 0.11 -0.00 0.01 0.31 11 6 0.14 -0.07 0.07 0.05 -0.10 -0.03 0.08 0.00 -0.01 12 6 0.05 -0.05 0.02 -0.05 -0.05 -0.02 -0.09 0.08 -0.01 13 6 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 -0.04 0.06 0.02 14 6 -0.04 0.02 -0.02 -0.03 -0.06 -0.03 -0.04 0.05 0.00 15 6 -0.09 0.04 -0.06 -0.00 -0.06 -0.02 -0.03 0.05 -0.00 16 6 -0.04 -0.03 -0.03 -0.03 -0.04 -0.03 -0.04 0.04 -0.00 17 6 -0.08 -0.14 -0.07 0.03 0.09 0.02 -0.02 0.00 -0.00 18 6 -0.04 -0.05 -0.04 -0.00 0.02 -0.01 -0.02 0.01 -0.01 19 6 0.05 0.19 0.04 0.03 0.05 -0.02 0.08 0.03 -0.12 20 6 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.04 21 6 -0.05 -0.04 -0.04 0.09 0.19 0.02 0.02 -0.03 -0.04 22 6 -0.03 0.01 -0.02 0.09 0.20 0.02 0.05 -0.02 -0.06 23 6 0.03 0.13 0.01 0.02 0.04 -0.02 0.05 0.02 -0.09 24 6 0.06 0.17 0.03 -0.07 -0.13 -0.06 0.03 0.05 -0.09 25 6 0.03 0.11 0.01 -0.07 -0.14 -0.06 0.00 0.05 -0.06 26 6 -0.02 0.02 -0.00 -0.03 -0.02 -0.02 -0.01 0.01 0.00 27 6 -0.05 0.01 -0.03 0.02 0.06 0.01 -0.01 -0.06 0.03 28 6 -0.05 0.05 -0.02 0.04 0.11 0.03 0.01 -0.14 0.00 29 6 -0.04 0.10 0.03 0.02 0.08 0.02 0.03 -0.16 -0.06 30 6 -0.01 0.11 0.06 -0.03 0.00 -0.00 0.03 -0.10 -0.09 31 6 -0.00 0.07 0.04 -0.05 -0.04 -0.02 0.01 -0.02 -0.06 32 1 0.14 -0.24 0.05 0.00 -0.13 0.17 -0.02 0.01 0.46 33 1 0.16 -0.02 0.09 0.08 -0.09 -0.10 0.14 -0.01 -0.17 34 1 -0.02 -0.06 -0.05 -0.03 -0.04 -0.03 -0.06 0.08 0.07 35 1 -0.02 0.05 0.01 -0.04 -0.07 -0.04 -0.04 0.05 -0.00 36 1 -0.09 -0.20 -0.09 0.05 0.15 0.04 -0.02 -0.01 0.00 37 1 -0.10 -0.13 -0.06 0.15 0.31 0.05 0.01 -0.06 -0.02 38 1 -0.05 -0.02 -0.03 0.16 0.33 0.05 0.06 -0.05 -0.06 39 1 0.10 0.26 0.05 -0.13 -0.25 -0.09 0.03 0.09 -0.11 40 1 0.06 0.15 0.02 -0.14 -0.27 -0.09 -0.02 0.08 -0.07 41 1 -0.06 -0.03 -0.06 0.03 0.08 0.02 -0.02 -0.05 0.07 42 1 -0.04 0.13 0.04 0.04 0.12 0.04 0.04 -0.23 -0.08 43 1 0.01 0.14 0.09 -0.04 -0.02 -0.01 0.04 -0.11 -0.14 44 1 0.07 -0.01 0.05 -0.04 -0.03 -0.05 -0.07 0.10 -0.09 45 1 0.04 -0.09 0.01 -0.09 -0.05 -0.02 -0.18 0.09 0.01 46 1 -0.11 0.01 -0.09 -0.01 -0.06 -0.00 -0.01 0.07 -0.01 47 1 -0.11 0.07 -0.06 -0.00 -0.07 -0.04 -0.01 0.03 0.01 48 1 -0.10 0.07 -0.05 0.02 -0.07 -0.02 -0.05 0.05 -0.00 4 5 6 A A A Frequencies -- 30.4532 33.8538 43.2015 Red. masses -- 6.3311 7.2040 6.2516 Frc consts -- 0.0035 0.0049 0.0069 IR Inten -- 0.3971 2.1667 0.3328 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.06 0.07 -0.00 -0.04 0.07 0.22 0.03 2 9 0.11 0.10 0.08 -0.08 -0.06 0.00 0.02 -0.03 0.03 3 9 -0.14 -0.15 -0.12 -0.13 0.07 -0.14 -0.00 0.01 -0.03 4 8 0.04 -0.02 -0.03 0.07 0.08 -0.06 -0.00 -0.09 -0.05 5 7 -0.00 -0.01 0.06 0.03 0.01 0.01 -0.03 -0.08 0.03 6 7 0.02 0.00 -0.00 -0.01 0.03 0.17 -0.02 -0.07 -0.01 7 7 -0.09 0.11 0.19 0.13 -0.03 0.05 -0.09 0.02 0.15 8 7 0.01 -0.05 -0.05 0.09 0.01 -0.00 -0.05 -0.11 -0.05 9 7 -0.02 0.07 0.05 -0.16 -0.12 0.13 0.04 0.08 -0.02 10 6 -0.04 0.08 0.08 0.05 0.00 0.19 -0.05 -0.02 0.06 11 6 -0.07 0.06 0.17 0.11 -0.03 -0.06 -0.07 -0.02 0.12 12 6 0.03 -0.06 0.03 0.00 0.02 -0.04 -0.01 -0.11 0.00 13 6 0.04 -0.02 -0.01 0.03 0.03 -0.04 0.00 -0.08 -0.03 14 6 0.04 -0.03 -0.04 0.08 -0.03 -0.03 -0.00 -0.09 -0.05 15 6 0.06 -0.02 -0.06 0.14 -0.05 -0.00 0.03 -0.10 -0.02 16 6 0.02 -0.04 -0.05 0.08 -0.01 -0.02 -0.01 -0.04 -0.04 17 6 0.01 -0.00 -0.05 0.07 0.03 -0.02 0.05 0.21 0.03 18 6 0.01 -0.02 -0.04 0.07 0.03 -0.00 -0.01 0.02 -0.01 19 6 -0.02 0.05 0.03 -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 0.06 0.16 0.01 -0.02 -0.01 0.01 -0.08 -0.14 -0.05 22 6 0.05 0.18 0.02 -0.06 -0.04 0.03 -0.07 -0.13 -0.05 23 6 -0.01 0.02 0.01 -0.04 -0.03 0.08 0.00 0.02 -0.02 24 6 -0.07 -0.15 -0.02 0.03 0.02 0.10 0.05 0.15 0.01 25 6 -0.06 -0.16 -0.04 0.07 0.05 0.07 0.04 0.13 0.01 26 6 0.03 0.01 0.00 -0.03 0.03 -0.05 0.01 -0.04 -0.02 27 6 -0.03 -0.06 -0.05 -0.04 0.06 -0.08 -0.00 -0.04 -0.03 28 6 -0.07 -0.08 -0.06 -0.12 0.04 -0.10 0.00 0.00 -0.02 29 6 -0.05 -0.02 -0.02 -0.18 -0.01 -0.08 0.01 0.03 0.01 30 6 0.02 0.05 0.03 -0.17 -0.05 -0.04 0.02 0.02 0.02 31 6 0.06 0.06 0.04 -0.09 -0.02 -0.03 0.02 -0.02 0.01 32 1 -0.04 0.11 0.05 0.04 0.01 0.31 -0.05 0.00 0.05 33 1 -0.10 0.06 0.24 0.16 -0.05 -0.19 -0.09 -0.02 0.17 34 1 0.04 -0.04 -0.04 0.12 0.08 -0.05 -0.01 -0.12 -0.07 35 1 0.05 -0.02 -0.05 0.04 -0.08 -0.04 0.00 -0.09 -0.08 36 1 0.01 0.01 -0.05 0.06 0.04 -0.03 0.09 0.36 0.08 37 1 0.11 0.29 0.01 -0.04 -0.02 -0.03 -0.14 -0.27 -0.06 38 1 0.10 0.31 0.05 -0.12 -0.07 0.01 -0.12 -0.24 -0.07 39 1 -0.12 -0.27 -0.03 0.05 0.04 0.13 0.11 0.26 0.03 40 1 -0.11 -0.29 -0.07 0.12 0.09 0.09 0.09 0.23 0.03 41 1 -0.05 -0.11 -0.09 0.00 0.10 -0.10 -0.01 -0.06 -0.05 42 1 -0.08 -0.04 -0.03 -0.24 -0.03 -0.09 0.02 0.06 0.02 43 1 0.04 0.09 0.07 -0.21 -0.09 -0.03 0.03 0.05 0.05 44 1 0.02 -0.08 0.08 0.01 0.03 -0.08 -0.01 -0.13 0.03 45 1 0.07 -0.10 0.02 -0.04 0.02 -0.04 0.01 -0.14 -0.01 46 1 0.06 -0.02 -0.05 0.16 -0.01 0.02 0.01 -0.11 0.03 47 1 0.06 -0.02 -0.08 0.16 -0.09 -0.00 0.01 -0.09 -0.05 48 1 0.08 -0.00 -0.05 0.14 -0.07 -0.01 0.08 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.6615 77.9702 79.4704 Red. masses -- 9.2321 6.5423 5.9794 Frc consts -- 0.0200 0.0234 0.0222 IR Inten -- 2.5648 0.3420 0.6747 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.04 -0.02 0.00 0.01 0.05 -0.01 0.09 2 9 -0.02 0.01 0.01 -0.08 -0.14 -0.07 -0.02 0.06 -0.12 3 9 -0.03 0.01 -0.01 0.07 0.10 0.02 0.04 -0.03 0.01 4 8 0.03 0.08 0.04 -0.01 -0.05 -0.03 -0.10 -0.03 -0.07 5 7 0.03 0.07 -0.01 0.10 -0.01 -0.03 -0.03 -0.01 -0.06 6 7 0.02 0.09 0.04 0.13 -0.07 -0.16 -0.05 -0.01 -0.01 7 7 0.06 -0.02 -0.13 0.03 0.18 0.24 -0.01 0.04 0.08 8 7 -0.02 -0.13 -0.03 -0.00 0.05 0.03 0.03 -0.03 -0.04 9 7 0.13 0.37 0.16 0.02 0.03 -0.01 -0.11 -0.00 0.23 10 6 0.04 0.04 -0.04 0.08 0.04 0.00 -0.03 0.02 0.07 11 6 0.05 0.01 -0.11 0.04 0.14 0.22 -0.01 0.03 0.00 12 6 0.02 0.08 0.01 0.09 0.01 -0.02 -0.05 0.01 -0.08 13 6 0.03 0.07 0.03 0.02 0.00 -0.01 -0.08 -0.00 -0.06 14 6 0.04 0.05 0.03 -0.01 0.07 0.03 -0.10 0.04 0.01 15 6 0.04 0.07 0.00 -0.11 0.07 0.02 -0.25 0.09 -0.05 16 6 0.03 0.01 0.01 0.00 0.06 0.03 0.01 -0.01 0.01 17 6 -0.00 -0.05 -0.01 -0.03 -0.03 0.00 0.10 -0.04 0.04 18 6 -0.04 -0.16 -0.04 -0.02 0.00 0.01 0.09 -0.05 -0.02 19 6 0.04 0.13 0.08 0.00 0.01 -0.01 -0.02 -0.02 0.12 20 6 -0.09 -0.24 -0.05 -0.02 -0.01 0.00 0.10 -0.05 -0.03 21 6 -0.10 -0.22 -0.05 -0.01 -0.01 0.01 0.06 -0.03 -0.03 22 6 -0.07 -0.14 -0.02 -0.01 -0.01 0.00 0.03 -0.02 0.00 23 6 -0.04 -0.09 0.01 -0.01 -0.01 -0.01 0.04 -0.03 0.05 24 6 -0.07 -0.19 -0.01 -0.03 -0.02 -0.01 0.08 -0.05 0.06 25 6 -0.09 -0.26 -0.04 -0.03 -0.02 -0.01 0.11 -0.06 0.02 26 6 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.06 -0.01 -0.07 27 6 0.01 0.05 0.02 0.06 0.06 0.01 -0.05 -0.04 -0.05 28 6 -0.03 0.01 0.00 0.01 0.01 -0.02 0.03 -0.00 -0.02 29 6 -0.06 -0.04 -0.01 -0.09 -0.14 -0.07 0.10 0.08 -0.03 30 6 -0.06 -0.04 -0.01 -0.12 -0.20 -0.09 0.09 0.09 -0.06 31 6 -0.02 0.01 0.01 -0.06 -0.11 -0.06 -0.00 0.04 -0.08 32 1 0.04 0.04 -0.03 0.09 0.02 -0.05 -0.04 0.02 0.12 33 1 0.07 -0.02 -0.17 0.01 0.21 0.36 0.00 0.04 -0.02 34 1 0.02 0.03 0.01 0.00 -0.02 -0.02 -0.09 -0.03 -0.07 35 1 0.03 0.05 0.04 0.01 0.10 0.06 -0.09 0.10 0.11 36 1 -0.01 -0.03 -0.02 -0.04 -0.07 -0.01 0.14 -0.05 0.06 37 1 -0.11 -0.23 -0.07 -0.01 0.00 0.01 0.06 -0.02 -0.06 38 1 -0.07 -0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 39 1 -0.05 -0.17 0.01 -0.03 -0.03 -0.02 0.10 -0.06 0.09 40 1 -0.09 -0.30 -0.05 -0.04 -0.03 -0.01 0.15 -0.07 0.02 41 1 0.03 0.08 0.03 0.12 0.15 0.04 -0.10 -0.08 -0.04 42 1 -0.09 -0.08 -0.03 -0.13 -0.20 -0.10 0.17 0.12 -0.01 43 1 -0.09 -0.07 -0.02 -0.19 -0.30 -0.13 0.14 0.15 -0.06 44 1 0.02 0.08 0.00 0.10 0.04 -0.03 -0.04 0.03 -0.09 45 1 0.02 0.10 0.02 0.07 0.01 -0.02 -0.07 0.02 -0.07 46 1 0.06 0.08 -0.02 -0.13 0.03 -0.02 -0.24 0.05 -0.19 47 1 0.06 0.05 0.01 -0.13 0.12 0.05 -0.25 0.11 0.03 48 1 0.02 0.09 0.01 -0.13 0.08 0.02 -0.37 0.14 -0.04 10 11 12 A A A Frequencies -- 96.5960 108.9810 138.6327 Red. masses -- 5.4616 4.7077 5.9912 Frc consts -- 0.0300 0.0329 0.0678 IR Inten -- 0.4919 0.3948 5.3743 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.02 -0.01 -0.02 0.01 0.06 0.00 -0.05 2 9 0.03 -0.05 0.01 -0.05 0.03 -0.11 0.02 0.05 -0.04 3 9 -0.01 0.05 -0.09 -0.01 -0.04 -0.02 0.01 0.01 -0.02 4 8 0.02 -0.11 -0.08 0.00 0.11 -0.00 0.00 0.02 -0.03 5 7 0.07 -0.02 -0.12 -0.04 0.02 -0.05 -0.04 0.01 0.05 6 7 0.05 0.14 0.07 -0.05 -0.12 -0.12 -0.04 -0.02 0.02 7 7 -0.02 0.10 0.02 0.06 0.02 0.10 -0.02 -0.04 -0.02 8 7 -0.00 0.06 0.08 0.02 0.05 0.06 0.04 -0.10 0.01 9 7 0.11 0.03 -0.09 0.10 0.04 -0.03 0.26 -0.09 -0.24 10 6 -0.01 0.21 0.14 0.02 -0.11 -0.03 -0.03 -0.04 -0.02 11 6 0.03 -0.04 -0.14 0.02 0.10 0.08 -0.03 -0.01 0.02 12 6 0.10 -0.05 -0.08 -0.10 0.07 -0.08 -0.03 -0.01 0.01 13 6 0.03 -0.08 -0.05 -0.04 0.04 -0.03 0.00 0.02 -0.02 14 6 0.00 -0.01 0.04 0.02 -0.05 0.01 0.01 0.01 -0.01 15 6 -0.09 -0.06 0.11 0.17 -0.14 0.13 -0.11 0.14 -0.17 16 6 0.00 0.05 0.06 0.02 0.02 0.04 0.06 -0.08 -0.02 17 6 -0.06 -0.03 0.03 -0.02 -0.01 0.03 0.02 0.02 -0.01 18 6 -0.04 0.02 0.06 -0.00 0.02 0.05 0.00 -0.04 0.02 19 6 0.03 0.00 -0.02 0.02 -0.01 0.01 0.02 -0.02 0.06 20 6 -0.06 -0.01 0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.10 21 6 -0.04 -0.02 0.06 -0.02 -0.03 0.05 -0.07 0.01 0.10 22 6 -0.03 -0.03 0.04 -0.02 -0.05 0.04 -0.09 0.02 0.14 23 6 -0.03 -0.03 0.02 -0.02 -0.05 0.03 -0.08 0.01 0.18 24 6 -0.06 -0.03 0.01 -0.04 -0.06 0.02 -0.06 -0.00 0.18 25 6 -0.07 -0.02 0.03 -0.04 -0.04 0.04 -0.03 -0.02 0.15 26 6 -0.00 -0.09 -0.06 -0.06 0.01 -0.05 0.01 0.04 -0.02 27 6 -0.02 -0.08 -0.09 -0.06 -0.02 -0.05 0.02 0.04 -0.02 28 6 0.01 0.02 -0.06 -0.00 0.01 -0.03 0.01 0.01 -0.03 29 6 0.05 0.11 0.01 0.07 0.10 -0.02 -0.01 -0.02 -0.05 30 6 0.05 0.08 0.03 0.07 0.11 -0.04 -0.00 -0.01 -0.05 31 6 0.02 -0.03 -0.01 -0.01 0.05 -0.06 0.01 0.03 -0.03 32 1 -0.04 0.34 0.29 0.03 -0.21 -0.06 -0.02 -0.06 -0.04 33 1 0.04 -0.16 -0.27 0.04 0.22 0.15 -0.03 -0.00 0.03 34 1 0.04 -0.07 -0.06 0.04 0.15 0.02 0.02 0.01 -0.04 35 1 0.03 0.01 0.03 -0.03 -0.14 -0.06 0.01 0.06 0.11 36 1 -0.09 -0.07 0.01 -0.04 -0.04 0.01 0.00 0.08 -0.01 37 1 -0.03 -0.02 0.08 -0.01 -0.03 0.06 -0.08 0.01 0.07 38 1 -0.01 -0.03 0.05 -0.01 -0.05 0.04 -0.12 0.05 0.14 39 1 -0.07 -0.04 -0.01 -0.05 -0.06 0.01 -0.05 -0.01 0.21 40 1 -0.09 -0.02 0.03 -0.05 -0.03 0.04 0.01 -0.04 0.15 41 1 -0.03 -0.12 -0.13 -0.09 -0.06 -0.05 0.02 0.05 -0.01 42 1 0.08 0.20 0.04 0.13 0.14 0.00 -0.02 -0.05 -0.06 43 1 0.08 0.13 0.08 0.11 0.16 -0.03 -0.01 -0.03 -0.06 44 1 0.09 -0.07 -0.03 -0.07 0.10 -0.17 -0.04 -0.02 0.00 45 1 0.16 -0.04 -0.08 -0.18 0.10 -0.06 -0.04 -0.03 0.00 46 1 -0.14 -0.12 0.14 0.20 -0.06 0.26 -0.04 0.14 -0.42 47 1 -0.14 0.02 0.15 0.20 -0.19 0.12 -0.06 0.08 -0.09 48 1 -0.07 -0.13 0.09 0.23 -0.24 0.10 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 149.0714 159.2468 178.3065 Red. masses -- 8.4955 7.4579 7.4895 Frc consts -- 0.1112 0.1114 0.1403 IR Inten -- 7.9832 0.0695 1.6933 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.01 -0.02 0.04 0.07 0.00 -0.06 -0.05 2 9 0.14 0.18 0.01 0.16 0.30 0.02 0.01 0.17 0.09 3 9 0.08 0.10 -0.01 0.11 0.16 0.04 0.06 0.03 0.23 4 8 0.00 -0.04 -0.09 -0.02 -0.01 -0.06 -0.07 -0.02 0.02 5 7 -0.08 -0.04 0.12 -0.00 -0.02 -0.03 0.08 -0.03 -0.21 6 7 -0.07 -0.04 0.08 -0.01 -0.00 -0.00 0.06 0.02 -0.10 7 7 -0.09 -0.12 -0.04 -0.00 0.00 0.00 0.07 0.12 0.05 8 7 0.09 0.25 0.07 -0.08 -0.11 -0.01 0.00 -0.06 -0.05 9 7 0.07 0.20 0.08 -0.05 -0.15 -0.02 0.07 0.08 -0.02 10 6 -0.08 -0.08 -0.01 -0.01 0.01 0.02 0.05 0.10 0.05 11 6 -0.09 -0.09 0.04 0.00 -0.01 -0.03 0.09 0.03 -0.11 12 6 -0.02 -0.09 0.06 0.00 -0.02 -0.02 0.02 0.03 -0.07 13 6 0.01 -0.01 -0.04 -0.02 -0.00 -0.03 -0.08 -0.03 0.01 14 6 -0.00 0.02 -0.01 -0.01 -0.02 0.02 -0.04 -0.10 -0.05 15 6 -0.07 -0.03 0.06 0.06 -0.13 0.15 0.09 -0.04 -0.14 16 6 0.03 0.09 0.02 -0.04 0.01 0.04 -0.03 -0.13 -0.07 17 6 0.06 0.10 0.04 -0.07 -0.13 0.00 0.08 0.14 0.02 18 6 0.09 0.21 0.06 -0.08 -0.17 -0.02 0.06 0.09 -0.00 19 6 -0.02 -0.06 -0.01 0.03 0.04 0.03 -0.03 -0.04 0.00 20 6 0.06 0.12 0.03 -0.05 -0.11 -0.01 0.05 0.08 0.00 21 6 0.02 0.00 0.01 -0.00 -0.03 0.01 0.00 0.04 -0.01 22 6 -0.05 -0.16 -0.04 0.06 0.10 0.04 -0.06 -0.05 -0.01 23 6 -0.07 -0.19 -0.05 0.07 0.13 0.05 -0.07 -0.09 0.00 24 6 -0.06 -0.15 -0.05 0.05 0.09 0.04 -0.03 -0.06 0.01 25 6 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.03 0.01 26 6 0.03 0.03 -0.03 -0.03 0.01 -0.04 -0.13 -0.05 0.03 27 6 0.04 0.05 -0.03 -0.03 0.00 -0.05 -0.14 -0.09 0.07 28 6 0.02 0.01 -0.05 -0.01 0.00 -0.05 -0.06 -0.05 0.10 29 6 -0.07 -0.12 -0.11 -0.09 -0.13 -0.12 -0.05 -0.07 0.06 30 6 -0.04 -0.09 -0.09 -0.06 -0.09 -0.11 -0.06 -0.04 0.03 31 6 0.04 0.04 -0.04 0.01 0.06 -0.05 -0.08 0.02 0.05 32 1 -0.07 -0.08 -0.06 -0.01 0.02 0.05 0.03 0.15 0.17 33 1 -0.11 -0.11 0.06 0.01 -0.01 -0.05 0.10 0.02 -0.17 34 1 0.06 0.02 -0.04 -0.02 -0.04 -0.07 -0.08 -0.03 0.02 35 1 0.01 0.03 -0.02 -0.03 -0.06 -0.06 -0.07 -0.13 -0.05 36 1 0.04 0.03 0.02 -0.06 -0.15 0.00 0.12 0.24 0.05 37 1 0.04 0.04 0.03 -0.02 -0.06 0.00 0.01 0.06 -0.02 38 1 -0.06 -0.21 -0.05 0.08 0.14 0.05 -0.09 -0.08 -0.02 39 1 -0.09 -0.20 -0.07 0.07 0.13 0.05 -0.03 -0.09 0.03 40 1 0.02 0.06 0.01 -0.02 -0.07 0.00 0.06 0.05 0.02 41 1 0.07 0.09 -0.02 -0.01 0.04 -0.03 -0.16 -0.10 0.09 42 1 -0.12 -0.20 -0.14 -0.12 -0.20 -0.15 -0.02 -0.07 0.07 43 1 -0.08 -0.13 -0.11 -0.08 -0.11 -0.13 -0.03 -0.01 0.01 44 1 -0.05 -0.13 0.11 0.00 -0.02 0.02 0.05 0.09 -0.06 45 1 0.01 -0.16 0.02 0.03 -0.03 -0.03 0.06 0.11 -0.05 46 1 -0.12 -0.08 0.11 -0.01 -0.15 0.37 0.18 0.06 -0.21 47 1 -0.12 0.05 0.07 0.01 -0.06 0.07 0.17 -0.17 -0.15 48 1 -0.02 -0.09 0.04 0.25 -0.26 0.12 0.01 0.04 -0.12 16 17 18 A A A Frequencies -- 192.3821 207.0129 219.7232 Red. masses -- 4.7315 4.1374 1.5976 Frc consts -- 0.1032 0.1045 0.0454 IR Inten -- 2.2568 6.6969 0.0551 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 2 9 0.16 -0.04 0.13 -0.04 0.05 -0.09 0.02 -0.01 -0.01 3 9 0.02 0.13 -0.12 0.00 -0.02 0.00 -0.02 0.00 -0.05 4 8 0.02 0.05 0.14 0.02 0.00 -0.05 -0.02 -0.01 0.02 5 7 -0.09 0.06 -0.08 0.05 -0.03 0.03 -0.01 0.02 -0.02 6 7 -0.12 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.01 -0.01 7 7 0.07 0.02 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 8 7 -0.02 -0.02 0.03 -0.05 -0.07 0.09 -0.05 -0.05 -0.01 9 7 -0.04 0.00 0.05 -0.07 -0.01 0.14 0.02 0.00 0.03 10 6 -0.02 -0.07 0.02 0.01 0.04 -0.01 0.01 0.00 0.00 11 6 0.02 0.10 -0.04 -0.00 -0.05 0.02 0.01 0.03 -0.01 12 6 -0.10 0.07 -0.09 0.04 -0.03 0.03 -0.01 0.02 -0.01 13 6 0.01 -0.01 0.01 0.00 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 -0.08 0.01 -0.05 -0.05 -0.02 17 6 -0.03 0.03 0.02 -0.08 0.08 0.05 0.00 0.04 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 0.00 0.02 0.02 21 6 0.01 -0.02 0.04 0.03 -0.05 0.13 0.02 0.00 0.03 22 6 0.04 -0.02 0.00 0.13 -0.06 0.03 0.02 -0.02 0.02 23 6 0.04 -0.01 -0.03 0.11 -0.02 -0.06 0.01 -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 0.05 -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 -0.05 0.01 -0.00 -0.00 31 6 0.08 -0.07 0.04 -0.02 0.04 -0.05 0.03 0.01 -0.00 32 1 -0.02 -0.16 0.06 0.01 0.08 -0.03 0.01 -0.01 0.01 33 1 0.06 0.19 -0.06 -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 0.16 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 -0.01 40 1 -0.06 0.03 -0.01 -0.18 0.06 0.00 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 0.01 -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 0.26 0.22 -0.39 -0.27 -0.25 0.29 47 1 0.10 -0.14 0.17 0.23 -0.17 0.03 -0.23 0.30 -0.48 48 1 -0.45 0.12 -0.05 -0.25 0.18 -0.08 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 233.4269 257.8090 278.6413 Red. masses -- 3.5456 4.9840 6.7746 Frc consts -- 0.1138 0.1952 0.3099 IR Inten -- 1.5289 0.2313 0.6831 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 -0.05 -0.01 0.03 -0.07 -0.10 -0.03 -0.11 -0.08 -0.03 5 7 0.04 -0.01 0.03 -0.04 -0.04 -0.16 -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 -0.00 0.03 -0.03 -0.01 -0.05 0.00 -0.01 0.00 13 6 -0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.04 0.02 -0.03 14 6 -0.06 -0.00 -0.01 -0.03 -0.02 -0.03 -0.05 0.08 -0.07 15 6 0.13 -0.00 -0.03 -0.04 -0.09 0.05 0.18 0.10 -0.10 16 6 -0.12 -0.02 -0.00 0.01 0.03 -0.01 -0.07 0.17 -0.05 17 6 0.04 -0.01 0.08 -0.02 0.00 -0.03 -0.05 0.04 -0.08 18 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.06 -0.02 0.02 0.03 -0.00 0.02 0.14 0.01 0.16 20 6 0.05 0.03 -0.04 -0.01 -0.01 0.01 -0.00 -0.06 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.02 0.01 0.02 -0.13 -0.04 22 6 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.01 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 -0.00 -0.02 0.01 0.02 -0.14 0.03 26 6 0.04 0.02 -0.01 0.08 0.12 0.05 -0.01 -0.03 -0.02 27 6 0.06 0.04 -0.02 0.20 0.29 0.14 -0.05 -0.10 -0.03 28 6 0.03 0.02 -0.04 0.07 0.10 0.06 -0.02 -0.04 0.00 29 6 0.01 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.01 31 6 0.04 0.00 -0.03 0.04 0.07 0.04 -0.01 -0.03 0.00 32 1 0.02 0.07 -0.03 -0.04 -0.01 0.16 -0.02 -0.00 0.01 33 1 -0.01 -0.06 0.03 0.05 0.02 -0.17 -0.02 -0.03 -0.00 34 1 -0.10 -0.05 0.00 -0.08 -0.07 -0.02 -0.14 -0.03 -0.00 35 1 -0.07 -0.04 -0.07 -0.04 -0.05 -0.04 -0.05 0.04 -0.16 36 1 0.11 0.00 0.12 -0.03 -0.00 -0.04 -0.08 -0.06 -0.11 37 1 0.01 0.08 -0.09 0.01 -0.04 0.02 0.00 -0.19 -0.04 38 1 -0.11 0.02 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.02 39 1 0.01 -0.04 0.09 0.01 -0.00 0.00 0.05 -0.06 0.08 40 1 0.11 0.01 0.01 -0.00 -0.03 0.01 0.07 -0.22 0.03 41 1 0.07 0.05 -0.02 0.25 0.37 0.18 -0.07 -0.13 -0.03 42 1 -0.01 -0.02 -0.05 -0.14 -0.20 -0.06 0.04 0.05 0.05 43 1 0.00 -0.01 -0.02 -0.06 -0.07 -0.02 0.01 0.01 0.02 44 1 0.04 0.03 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 -0.25 0.09 0.05 -0.08 0.27 0.23 -0.06 47 1 0.38 -0.35 0.19 0.08 -0.21 0.29 0.26 -0.06 -0.21 48 1 -0.25 0.03 -0.03 -0.30 -0.17 0.02 0.23 0.16 -0.08 22 23 24 A A A Frequencies -- 283.1463 290.8080 300.9577 Red. masses -- 6.9790 4.5281 7.1109 Frc consts -- 0.3297 0.2256 0.3795 IR Inten -- 0.4892 1.0193 6.2013 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 0.11 -0.04 -0.07 -0.10 -0.03 0.03 -0.04 2 9 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.07 -0.09 3 9 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.05 -0.07 4 8 0.05 0.02 -0.02 -0.05 0.01 0.06 0.12 0.25 0.29 5 7 -0.01 -0.05 -0.07 0.03 0.09 0.12 0.11 -0.25 -0.11 6 7 -0.02 -0.04 -0.03 0.06 0.09 0.06 0.13 -0.11 -0.08 7 7 -0.02 -0.00 0.03 0.04 0.02 -0.06 -0.14 -0.02 0.07 8 7 0.09 0.11 0.08 -0.03 -0.06 -0.06 -0.02 0.04 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.07 0.01 0.04 -0.03 0.02 10 6 -0.02 -0.01 0.03 0.06 0.03 -0.06 -0.03 0.06 0.04 11 6 -0.01 -0.03 -0.03 0.04 0.07 0.07 -0.04 -0.24 -0.03 12 6 -0.00 -0.02 -0.02 0.00 0.05 0.04 -0.04 -0.01 -0.02 13 6 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.01 0.06 14 6 0.02 -0.03 0.03 -0.05 -0.03 -0.03 0.01 0.00 -0.01 15 6 0.04 0.06 -0.09 -0.15 -0.16 0.13 -0.11 -0.01 0.02 16 6 0.03 -0.03 0.05 -0.04 -0.06 -0.05 -0.03 0.03 -0.02 17 6 0.14 0.15 0.16 0.06 0.22 0.01 -0.02 0.02 -0.04 18 6 0.09 0.11 0.07 0.02 0.07 -0.01 -0.01 0.02 -0.02 19 6 -0.01 0.24 -0.04 0.06 0.04 0.06 0.02 -0.02 0.05 20 6 -0.04 -0.11 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.16 -0.06 -0.01 -0.08 -0.03 0.02 -0.01 -0.03 22 6 -0.06 0.04 -0.02 0.01 -0.00 0.00 0.01 -0.00 -0.01 23 6 0.02 0.25 -0.02 0.06 0.06 0.05 0.02 -0.01 0.04 24 6 -0.03 0.03 -0.05 0.01 -0.02 0.03 0.02 -0.02 0.03 25 6 -0.10 -0.17 -0.09 -0.01 -0.08 -0.00 0.03 -0.02 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 27 6 0.02 0.03 0.01 0.01 -0.01 -0.00 0.02 0.01 0.02 28 6 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 29 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 31 6 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 32 1 -0.03 0.01 0.07 0.07 0.01 -0.14 -0.06 0.24 0.10 33 1 -0.01 -0.04 -0.05 0.02 0.08 0.11 -0.10 -0.39 -0.04 34 1 0.12 0.08 0.02 -0.12 -0.04 0.03 0.02 0.21 0.25 35 1 0.03 -0.01 0.06 -0.06 -0.05 -0.03 0.05 0.06 -0.03 36 1 0.18 0.16 0.18 0.09 0.36 0.05 -0.03 0.01 -0.04 37 1 -0.20 -0.27 -0.12 -0.04 -0.14 -0.04 0.02 -0.01 -0.04 38 1 -0.04 0.03 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.01 39 1 -0.02 0.01 -0.01 0.01 -0.03 0.02 0.02 -0.02 0.04 40 1 -0.18 -0.25 -0.12 0.00 -0.13 -0.01 0.07 -0.04 0.01 41 1 0.03 0.05 0.01 0.00 -0.01 0.00 0.03 0.02 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 43 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 44 1 -0.01 -0.03 -0.03 0.02 0.08 0.03 0.06 0.17 -0.14 45 1 0.01 0.01 -0.01 -0.04 0.02 0.03 -0.20 0.04 0.02 46 1 -0.01 -0.00 -0.08 -0.13 -0.14 0.13 -0.19 -0.11 0.05 47 1 -0.00 0.09 -0.26 -0.13 -0.12 0.38 -0.18 0.10 0.02 48 1 0.17 0.20 -0.04 -0.31 -0.36 0.06 -0.05 -0.05 0.01 25 26 27 A A A Frequencies -- 319.3301 342.1942 385.2413 Red. masses -- 7.2032 8.1033 4.5196 Frc consts -- 0.4328 0.5591 0.3952 IR Inten -- 5.6150 4.3241 5.8371 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 0.17 -0.21 0.25 0.00 -0.04 -0.01 3 9 0.06 -0.11 0.14 0.06 -0.07 0.05 0.02 0.02 -0.01 4 8 0.30 0.25 -0.23 -0.23 0.20 -0.06 -0.01 -0.01 -0.04 5 7 -0.03 0.02 -0.02 0.09 -0.10 0.03 -0.04 -0.04 -0.10 6 7 -0.04 -0.01 -0.02 0.13 -0.01 0.01 -0.08 -0.08 -0.06 7 7 0.02 -0.00 0.01 -0.07 -0.01 0.00 -0.02 -0.02 0.05 8 7 -0.11 -0.02 -0.05 0.05 -0.03 0.00 -0.04 -0.15 -0.04 9 7 0.05 -0.03 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.03 0.00 0.02 0.06 -0.01 -0.05 -0.04 0.05 11 6 0.00 0.03 -0.01 -0.01 -0.12 0.04 -0.03 -0.04 -0.07 12 6 0.02 -0.04 -0.03 -0.07 0.07 0.01 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 0.06 -0.03 -0.04 -0.14 0.02 -0.02 0.02 0.19 0.12 15 6 -0.11 -0.04 -0.02 0.01 -0.01 0.02 0.08 0.19 0.21 16 6 -0.10 -0.00 -0.03 0.05 -0.02 0.00 0.02 0.02 0.03 17 6 -0.01 0.06 0.04 0.02 -0.03 -0.01 0.04 0.17 0.03 18 6 -0.04 0.01 -0.02 0.02 -0.02 0.01 -0.02 -0.04 -0.01 19 6 0.02 -0.03 0.06 0.00 0.01 -0.05 -0.02 -0.03 0.01 20 6 0.01 0.00 -0.04 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.04 -0.03 -0.00 0.07 0.01 0.00 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.02 0.04 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.03 -0.01 0.01 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.11 0.01 0.04 0.01 27 6 -0.01 0.05 -0.02 0.02 0.04 -0.03 -0.03 -0.04 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.02 -0.04 -0.02 -0.03 -0.02 29 6 -0.01 0.02 -0.01 0.01 0.01 -0.06 0.00 -0.01 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.06 -0.09 0.02 0.01 -0.02 31 6 -0.02 0.01 0.00 0.01 0.03 -0.09 0.02 0.02 -0.01 32 1 -0.01 -0.06 0.02 0.01 0.16 -0.03 -0.06 -0.03 0.13 33 1 0.02 0.07 -0.02 -0.06 -0.21 0.06 -0.01 -0.04 -0.12 34 1 0.50 0.21 -0.23 -0.14 0.26 -0.02 -0.00 -0.07 -0.07 35 1 0.13 0.05 -0.09 -0.27 -0.12 0.06 0.02 0.21 0.16 36 1 0.04 0.11 0.08 0.02 -0.04 -0.01 0.06 0.31 0.06 37 1 0.02 -0.01 -0.04 -0.02 -0.01 0.10 0.00 -0.00 -0.03 38 1 -0.03 0.03 -0.01 0.06 -0.04 0.04 0.01 0.06 -0.00 39 1 0.02 -0.02 0.04 -0.04 0.03 -0.06 0.02 0.00 0.01 40 1 0.08 -0.03 0.01 -0.11 0.05 0.01 0.06 0.04 0.01 41 1 0.01 0.07 -0.05 0.02 0.05 -0.01 -0.04 -0.05 -0.03 42 1 -0.04 0.04 -0.01 0.02 -0.01 -0.07 0.02 0.01 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.02 0.01 -0.02 44 1 -0.01 -0.11 0.07 0.04 0.27 0.14 0.01 -0.09 0.25 45 1 0.12 -0.09 -0.06 -0.08 -0.08 -0.05 0.27 -0.06 0.04 46 1 -0.15 -0.12 -0.10 -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 -- 393.4099 406.8685 410.7579 Red. masses -- 6.4224 2.9962 7.1987 Frc consts -- 0.5857 0.2922 0.7156 IR Inten -- 0.4938 0.0070 10.7143 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 2 9 -0.10 -0.13 -0.04 -0.00 0.00 0.00 0.10 -0.06 0.00 3 9 0.09 0.10 0.06 -0.00 0.00 -0.01 0.04 -0.14 0.25 4 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.14 0.27 5 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 7 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 9 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 12 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.03 13 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.07 0.03 14 6 0.00 -0.03 -0.03 -0.00 -0.01 -0.00 0.06 -0.00 0.01 15 6 -0.02 -0.05 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 17 6 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.02 18 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.03 19 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 20 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 21 6 -0.00 -0.00 0.01 -0.09 -0.18 -0.04 0.01 -0.01 -0.03 22 6 -0.00 -0.01 0.00 0.09 0.19 0.04 -0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.09 -0.18 -0.04 0.01 -0.02 0.00 25 6 -0.01 -0.00 0.00 0.09 0.19 0.04 0.04 0.00 -0.01 26 6 0.07 0.10 0.04 -0.00 -0.00 -0.00 0.04 -0.01 -0.02 27 6 -0.03 -0.03 -0.02 0.00 -0.00 0.01 -0.09 0.13 -0.18 28 6 -0.13 -0.18 -0.09 0.00 -0.00 0.00 -0.13 0.17 -0.16 29 6 -0.18 -0.25 -0.12 0.00 -0.01 0.01 -0.10 0.19 -0.24 30 6 0.17 0.26 0.11 0.00 -0.00 0.00 -0.07 0.06 -0.08 31 6 0.17 0.26 0.11 -0.00 0.00 0.00 0.04 -0.01 -0.07 32 1 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.00 33 1 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.02 0.00 34 1 -0.03 -0.05 -0.01 0.00 0.00 -0.00 -0.29 -0.23 0.18 35 1 0.00 -0.04 -0.04 -0.00 -0.01 -0.00 0.09 0.03 0.00 36 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 37 1 -0.00 -0.00 0.02 -0.20 -0.41 -0.09 -0.00 -0.01 -0.05 38 1 0.00 -0.01 0.00 0.19 0.39 0.09 -0.01 0.04 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.01 -0.04 0.02 40 1 -0.02 -0.00 0.00 0.19 0.39 0.09 0.06 0.01 -0.01 41 1 -0.00 0.00 -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 0.01 -0.18 0.26 -0.23 43 1 0.23 0.34 0.14 0.01 0.00 0.00 -0.16 0.04 0.07 44 1 -0.01 0.02 -0.10 -0.00 0.01 -0.03 0.00 -0.05 -0.11 45 1 -0.08 0.05 0.01 -0.03 0.01 -0.00 -0.05 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 -0.06 -0.06 -0.03 -0.00 0.00 -0.01 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 423.5597 443.5780 464.3325 Red. masses -- 2.2302 5.1562 10.8246 Frc consts -- 0.2357 0.5977 1.3751 IR Inten -- 6.5008 3.9785 2.9778 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.01 -0.01 0.03 -0.08 0.00 -0.02 0.00 2 9 0.01 -0.02 -0.03 0.03 -0.02 0.01 -0.29 0.10 0.25 3 9 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.34 -0.15 -0.21 4 8 -0.01 0.06 0.07 -0.05 0.02 -0.03 -0.03 -0.02 0.14 5 7 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.01 -0.00 -0.00 6 7 -0.05 -0.00 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.00 7 7 0.04 0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 8 7 0.01 0.03 -0.01 -0.01 0.02 0.23 -0.00 0.03 0.03 9 7 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.01 0.04 -0.00 10 6 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 11 6 0.02 0.04 -0.05 0.01 0.02 0.00 -0.00 0.00 -0.00 12 6 0.09 -0.07 0.18 0.00 -0.00 0.04 0.02 -0.02 -0.00 13 6 -0.04 0.02 0.04 -0.07 -0.00 0.01 0.03 0.00 -0.03 14 6 -0.03 -0.05 -0.03 0.01 -0.11 0.09 0.02 -0.00 -0.03 15 6 -0.03 -0.06 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.02 16 6 -0.01 -0.02 -0.02 0.05 -0.08 0.10 0.02 0.03 0.01 17 6 -0.00 -0.05 -0.02 -0.15 0.06 0.08 0.01 0.05 0.03 18 6 0.02 0.02 -0.01 -0.11 -0.01 0.16 -0.02 -0.02 0.02 19 6 0.02 0.02 -0.00 -0.13 -0.04 0.06 -0.05 -0.08 -0.02 20 6 -0.00 0.02 0.02 0.08 -0.11 -0.11 -0.03 -0.10 -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 0.02 0.05 0.01 23 6 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.02 -0.03 -0.01 24 6 -0.02 -0.01 -0.01 0.11 0.00 0.03 0.03 0.05 0.01 25 6 -0.01 0.00 0.01 0.16 -0.05 -0.09 0.01 -0.01 -0.01 26 6 -0.00 0.04 0.02 -0.05 -0.03 -0.01 -0.04 0.11 -0.05 27 6 -0.03 -0.02 -0.01 0.02 0.04 0.04 -0.07 0.07 -0.18 28 6 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.23 -0.03 -0.23 29 6 0.02 0.02 -0.03 -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 -0.21 0.13 0.17 32 1 0.00 -0.06 0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.01 33 1 0.05 0.10 -0.08 0.01 0.03 0.01 0.00 0.01 -0.00 34 1 -0.06 -0.00 0.03 0.15 0.24 0.11 -0.25 -0.13 0.04 35 1 -0.04 -0.06 -0.04 -0.05 -0.15 0.16 0.02 -0.01 -0.03 36 1 -0.00 -0.09 -0.03 -0.30 0.10 0.01 -0.01 0.05 0.03 37 1 -0.02 -0.03 0.02 0.08 0.11 -0.24 0.03 0.06 0.00 38 1 0.00 -0.03 0.00 -0.04 0.17 -0.05 0.07 0.14 0.03 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.08 0.13 0.04 40 1 -0.03 -0.00 0.00 0.25 -0.03 -0.07 0.04 0.05 0.01 41 1 -0.05 -0.04 -0.01 0.06 0.10 0.07 -0.21 -0.02 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.04 -0.19 0.14 0.03 43 1 -0.01 -0.02 -0.06 0.09 0.11 -0.01 0.02 -0.16 -0.16 44 1 0.01 -0.17 0.63 -0.00 -0.00 0.16 0.01 -0.04 0.08 45 1 0.58 -0.21 0.06 0.10 -0.04 0.02 0.10 -0.07 -0.03 46 1 -0.05 -0.08 -0.04 -0.03 -0.09 -0.14 -0.02 -0.05 -0.04 47 1 -0.04 -0.04 -0.03 -0.04 0.00 -0.17 -0.02 0.00 -0.00 48 1 -0.03 -0.07 -0.04 0.03 0.16 0.00 -0.02 -0.03 -0.02 34 35 36 A A A Frequencies -- 468.4434 477.5767 531.6259 Red. masses -- 5.3892 3.3286 2.0212 Frc consts -- 0.6968 0.4473 0.3366 IR Inten -- 2.0879 4.4774 85.0069 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 -0.03 -0.00 0.01 -0.00 0.03 -0.00 0.01 2 9 -0.04 0.02 0.05 -0.01 -0.05 -0.01 -0.01 0.02 -0.05 3 9 0.06 -0.03 -0.04 -0.02 0.00 0.00 0.04 -0.03 0.01 4 8 0.00 -0.00 -0.01 -0.01 -0.02 -0.05 -0.04 -0.02 -0.06 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 0.01 0.00 8 7 -0.05 -0.12 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.01 9 7 -0.04 -0.10 -0.04 -0.01 -0.01 -0.02 0.05 -0.03 0.05 10 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 12 6 -0.00 0.01 -0.01 -0.04 0.04 0.00 -0.01 0.02 0.05 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.03 -0.00 0.05 14 6 0.00 0.00 0.07 0.03 -0.02 -0.01 -0.06 -0.01 0.02 15 6 0.01 0.05 0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.08 0.02 0.01 -0.02 0.01 -0.01 -0.06 -0.01 17 6 -0.09 -0.11 -0.03 -0.04 -0.01 0.02 -0.01 -0.01 0.00 18 6 -0.01 0.05 0.06 -0.02 0.00 0.04 -0.01 0.02 -0.03 19 6 0.09 0.26 0.08 -0.01 0.04 0.02 0.04 -0.04 0.04 20 6 0.16 0.27 0.04 0.04 0.02 -0.00 -0.04 0.02 -0.04 21 6 0.03 0.02 -0.03 0.02 0.00 -0.02 -0.02 0.01 -0.04 22 6 -0.08 -0.16 -0.06 -0.01 -0.02 -0.01 -0.01 0.02 -0.04 23 6 0.04 0.09 0.02 -0.00 0.01 0.00 0.02 -0.01 0.01 24 6 -0.05 -0.18 -0.04 0.01 -0.03 -0.00 -0.04 0.03 -0.01 25 6 0.06 0.02 -0.02 0.03 -0.01 -0.02 -0.04 0.02 -0.01 26 6 -0.04 -0.03 -0.02 0.11 0.17 0.07 0.04 -0.02 0.06 27 6 0.01 0.05 -0.02 -0.08 -0.13 -0.04 -0.01 0.01 -0.06 28 6 0.03 -0.02 -0.05 0.04 0.07 0.05 -0.01 0.03 -0.06 29 6 -0.00 -0.02 -0.02 0.05 0.07 0.04 -0.03 0.04 -0.03 30 6 0.03 0.02 0.02 -0.09 -0.13 -0.07 0.01 -0.06 0.07 31 6 -0.06 -0.02 0.01 0.14 0.18 0.06 0.05 -0.04 0.07 32 1 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.01 0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.02 34 1 0.03 0.01 0.00 -0.04 -0.12 -0.11 0.45 0.66 0.38 35 1 -0.00 0.01 0.11 0.01 -0.05 -0.00 -0.08 -0.01 0.04 36 1 -0.13 -0.08 -0.04 -0.07 0.00 0.01 -0.00 -0.04 -0.00 37 1 -0.07 -0.16 -0.10 0.00 -0.01 -0.05 -0.02 0.01 -0.02 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.05 0.05 -0.05 39 1 -0.16 -0.45 -0.06 0.01 -0.06 0.01 -0.05 0.04 -0.05 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 0.03 -0.00 -0.14 42 1 -0.04 0.02 -0.01 0.01 -0.03 -0.00 -0.13 0.10 -0.02 43 1 0.08 0.08 0.02 -0.32 -0.46 -0.21 -0.05 -0.08 0.15 44 1 0.00 0.01 -0.03 -0.01 0.08 -0.15 -0.01 0.02 0.03 45 1 -0.02 0.01 -0.00 -0.17 0.12 0.05 -0.03 0.07 0.07 46 1 0.02 0.06 0.04 -0.03 -0.07 -0.05 0.02 0.06 0.07 47 1 0.02 0.03 0.02 -0.03 -0.00 0.03 0.02 -0.04 -0.02 48 1 0.03 0.08 0.06 -0.06 -0.04 -0.02 0.03 -0.00 0.01 37 38 39 A A A Frequencies -- 542.3216 556.7118 569.7872 Red. masses -- 6.5023 1.9478 3.3526 Frc consts -- 1.1268 0.3557 0.6413 IR Inten -- 18.9492 69.0007 74.8049 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 0.06 -0.01 -0.00 0.00 0.01 0.01 -0.02 2 9 0.00 -0.02 0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.04 3 9 -0.04 0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.04 -0.00 4 8 0.03 -0.01 0.07 -0.00 -0.04 0.08 0.03 0.09 0.01 5 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.01 6 7 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.00 0.03 0.03 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 0.02 -0.00 -0.01 9 7 0.17 -0.12 0.15 -0.02 0.00 -0.01 0.03 0.04 0.02 10 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.03 0.03 12 6 0.02 -0.03 -0.06 0.06 -0.08 -0.10 0.01 -0.06 -0.05 13 6 0.03 -0.01 -0.04 0.02 -0.03 -0.08 -0.06 -0.06 -0.03 14 6 0.06 -0.00 0.00 -0.01 0.03 -0.03 -0.08 -0.01 0.07 15 6 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 0.05 0.04 16 6 0.04 0.03 0.02 0.01 0.03 -0.01 -0.03 -0.03 0.03 17 6 -0.08 0.01 0.09 0.01 0.01 0.01 -0.00 -0.03 -0.03 18 6 -0.11 0.04 -0.02 -0.00 -0.03 -0.01 0.03 0.04 0.00 19 6 0.12 -0.07 0.18 0.00 0.03 -0.01 -0.07 -0.14 -0.02 20 6 -0.13 0.10 -0.14 0.01 -0.01 0.01 0.02 0.06 0.01 21 6 -0.05 0.08 -0.18 0.01 0.00 0.02 -0.02 -0.03 -0.01 22 6 -0.04 0.05 -0.19 -0.00 -0.02 0.02 0.01 0.03 -0.01 23 6 0.05 -0.04 0.04 -0.01 -0.01 -0.00 0.05 0.09 0.02 24 6 -0.15 0.06 -0.04 0.01 -0.02 0.00 0.01 0.03 0.00 25 6 -0.14 0.10 -0.07 0.02 0.00 0.01 -0.03 -0.04 -0.01 26 6 -0.05 0.03 -0.06 -0.02 -0.00 -0.07 -0.06 -0.14 -0.04 27 6 -0.00 -0.02 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.03 28 6 0.02 -0.01 0.07 0.04 0.04 0.07 0.11 0.18 0.05 29 6 0.04 -0.04 0.02 0.00 -0.03 0.02 -0.06 -0.04 -0.02 30 6 -0.02 0.06 -0.09 -0.03 0.04 -0.05 0.02 -0.00 0.07 31 6 -0.04 0.07 -0.07 0.00 0.10 -0.02 0.09 0.06 0.07 32 1 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.02 -0.04 33 1 -0.01 0.02 0.03 -0.01 0.05 0.05 0.00 0.07 0.08 34 1 -0.26 -0.34 -0.15 0.24 0.66 0.48 -0.17 -0.35 -0.26 35 1 0.07 0.00 -0.00 0.00 0.04 -0.02 -0.08 0.01 0.09 36 1 -0.09 0.03 0.08 0.02 0.04 0.02 -0.00 -0.04 -0.03 37 1 -0.03 0.06 -0.12 0.01 0.01 0.01 -0.09 -0.18 -0.04 38 1 -0.20 0.13 -0.21 0.01 -0.02 0.02 -0.05 -0.10 -0.04 39 1 -0.18 0.11 -0.19 0.01 -0.02 0.02 -0.05 -0.09 -0.04 40 1 -0.07 0.06 -0.06 0.01 0.01 0.01 -0.10 -0.17 -0.04 41 1 -0.06 -0.03 0.13 -0.07 -0.10 0.04 -0.08 -0.16 -0.12 42 1 0.13 -0.14 -0.01 0.00 -0.19 -0.03 -0.31 -0.29 -0.13 43 1 0.03 0.05 -0.20 -0.06 -0.05 -0.16 -0.13 -0.18 0.05 44 1 0.01 -0.04 -0.04 0.02 -0.14 0.02 -0.00 -0.06 0.10 45 1 0.02 -0.06 -0.07 0.12 -0.16 -0.13 0.13 -0.17 -0.11 46 1 -0.02 -0.05 -0.06 0.02 0.06 0.06 0.06 0.12 0.06 47 1 -0.02 0.04 0.01 0.01 0.01 0.00 0.06 -0.05 -0.09 48 1 -0.02 0.03 0.00 0.03 -0.01 -0.00 0.09 0.14 0.07 40 41 42 A A A Frequencies -- 570.8963 575.0356 582.6682 Red. masses -- 3.8202 7.0640 4.8992 Frc consts -- 0.7336 1.3762 0.9800 IR Inten -- 0.9042 0.1566 4.9669 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.01 0.02 -0.02 0.01 0.09 -0.06 0.00 2 9 -0.01 0.02 -0.06 -0.01 0.02 -0.03 -0.02 0.05 -0.07 3 9 0.01 -0.03 0.02 0.00 -0.01 0.03 0.01 -0.01 0.06 4 8 -0.01 0.08 -0.01 -0.02 0.03 0.00 -0.06 0.07 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 6 7 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 8 7 -0.01 0.02 0.02 -0.02 -0.01 -0.01 -0.12 -0.03 0.05 9 7 -0.05 -0.09 -0.02 0.08 -0.01 -0.13 -0.02 0.05 0.01 10 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 6 0.00 -0.03 -0.02 0.02 -0.02 -0.02 0.04 -0.03 -0.05 13 6 -0.05 -0.01 -0.04 0.00 0.03 -0.05 0.01 0.07 -0.12 14 6 -0.05 0.00 -0.01 -0.01 0.04 -0.08 -0.01 0.08 -0.15 15 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.05 16 6 0.01 0.07 0.03 0.01 0.06 -0.02 0.02 0.15 -0.02 17 6 0.00 0.05 0.03 -0.00 0.00 0.01 -0.09 0.01 0.11 18 6 -0.03 -0.05 -0.00 -0.02 -0.02 0.01 -0.10 -0.04 0.06 19 6 0.14 0.25 0.04 -0.36 0.08 0.40 0.00 -0.09 -0.10 20 6 -0.05 -0.12 -0.03 -0.07 0.02 0.11 0.08 0.06 -0.01 21 6 0.03 0.06 0.01 -0.07 0.02 0.08 0.06 -0.03 -0.02 22 6 -0.02 -0.04 0.00 0.13 -0.02 -0.19 -0.02 -0.01 0.08 23 6 -0.09 -0.18 -0.04 0.11 -0.01 -0.13 0.01 0.10 0.06 24 6 -0.03 -0.04 -0.00 0.20 -0.06 -0.15 -0.03 0.00 0.04 25 6 0.04 0.07 0.01 -0.04 -0.01 0.11 0.04 -0.02 -0.05 26 6 0.01 -0.09 -0.01 0.05 0.01 -0.01 0.13 0.02 -0.03 27 6 0.03 -0.01 -0.04 0.04 -0.02 -0.02 0.10 -0.03 -0.03 28 6 0.04 0.08 0.01 -0.03 -0.03 -0.02 -0.07 -0.07 -0.04 29 6 -0.06 -0.00 0.01 -0.03 0.02 0.04 -0.06 0.04 0.10 30 6 0.00 -0.02 0.09 -0.02 -0.01 0.05 -0.06 -0.03 0.11 31 6 0.06 -0.01 0.07 0.00 -0.04 0.02 0.01 -0.08 0.04 32 1 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.03 0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.01 34 1 -0.15 -0.23 -0.20 -0.05 0.05 0.01 -0.17 0.02 -0.04 35 1 -0.06 -0.01 -0.01 -0.02 0.04 -0.08 -0.03 0.05 -0.18 36 1 -0.02 0.05 0.02 0.01 0.06 0.03 -0.16 0.21 0.10 37 1 0.18 0.36 0.06 -0.04 -0.07 0.25 -0.04 -0.19 -0.12 38 1 0.10 0.23 0.06 0.29 -0.13 -0.16 -0.15 -0.18 0.03 39 1 0.10 0.21 0.06 0.15 -0.02 -0.30 -0.09 -0.19 0.08 40 1 0.18 0.35 0.08 -0.22 0.07 0.07 0.01 -0.21 -0.08 41 1 0.01 -0.07 -0.11 0.07 0.01 -0.02 0.16 0.02 -0.05 42 1 -0.22 -0.07 -0.03 -0.02 0.09 0.07 -0.04 0.22 0.17 43 1 -0.08 -0.09 0.14 -0.02 0.02 0.10 -0.05 0.04 0.22 44 1 -0.00 -0.03 0.13 0.01 -0.02 0.07 0.02 -0.05 0.15 45 1 0.13 -0.13 -0.08 0.08 -0.08 -0.06 0.18 -0.19 -0.14 46 1 0.03 0.03 0.00 0.00 0.01 0.04 -0.01 -0.01 0.05 47 1 0.02 -0.05 -0.07 0.00 -0.01 0.03 -0.00 -0.01 0.05 48 1 0.05 0.03 -0.00 -0.00 -0.10 -0.04 -0.01 -0.19 -0.10 43 44 45 A A A Frequencies -- 621.8421 638.3291 650.1655 Red. masses -- 4.4127 5.4507 4.8162 Frc consts -- 1.0053 1.3086 1.1995 IR Inten -- 0.2125 4.1192 12.6055 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 0.15 -0.05 -0.01 -0.06 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.00 0.02 -0.03 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 -0.09 -0.02 -0.00 5 7 0.00 0.00 0.01 -0.01 0.03 0.05 -0.02 0.09 0.14 6 7 0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.02 -0.09 -0.11 7 7 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.03 0.03 0.07 8 7 0.07 -0.06 -0.01 -0.16 0.09 -0.02 0.03 -0.05 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 0.03 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.01 -0.08 -0.12 12 6 -0.03 0.05 0.07 -0.04 0.07 0.12 0.02 0.09 0.05 13 6 -0.04 0.01 0.02 0.03 -0.02 0.11 0.05 0.11 -0.05 14 6 0.10 -0.09 0.03 -0.04 0.06 -0.10 0.17 0.04 -0.05 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.01 -0.00 16 6 0.19 0.28 0.13 -0.12 0.12 -0.07 0.06 -0.12 -0.06 17 6 0.06 0.06 -0.03 -0.05 0.01 0.08 -0.00 -0.02 -0.01 18 6 -0.03 -0.19 -0.08 -0.08 -0.05 -0.02 0.04 0.10 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 0.00 -0.00 -0.00 0.02 20 6 0.01 0.06 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.00 0.07 -0.02 0.05 0.01 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.01 0.02 0.01 23 6 0.04 0.06 0.01 0.00 0.01 0.01 -0.02 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 25 6 -0.00 0.04 0.02 0.03 0.00 0.00 -0.02 -0.01 -0.04 26 6 -0.03 -0.04 0.01 -0.11 -0.06 0.05 0.03 -0.03 -0.09 27 6 -0.03 -0.00 -0.01 -0.13 -0.00 0.00 0.05 -0.11 -0.05 28 6 0.04 0.07 0.01 0.11 0.17 0.07 0.11 0.14 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 -0.05 -0.05 -0.03 -0.06 -0.07 -0.04 32 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.03 0.05 33 1 0.00 -0.03 -0.02 0.03 -0.09 -0.16 0.03 -0.23 -0.32 34 1 0.07 0.12 0.07 0.22 0.05 0.05 -0.14 0.08 0.04 35 1 0.06 -0.15 -0.01 0.06 0.13 -0.23 0.12 -0.01 -0.01 36 1 0.25 0.41 0.13 -0.11 0.21 0.07 -0.04 -0.26 -0.07 37 1 -0.09 -0.11 -0.02 0.04 -0.07 0.04 0.04 0.05 -0.02 38 1 -0.13 -0.20 -0.09 0.04 -0.11 0.06 0.02 0.11 0.03 39 1 -0.11 -0.19 -0.08 0.00 -0.07 0.03 0.01 0.10 0.01 40 1 -0.08 -0.10 -0.01 0.01 -0.04 -0.00 0.02 0.04 -0.03 41 1 -0.05 -0.04 -0.04 -0.19 -0.09 -0.04 -0.01 -0.19 -0.07 42 1 -0.10 -0.09 -0.06 -0.10 -0.31 -0.22 -0.24 -0.24 -0.02 43 1 0.01 -0.02 0.04 0.13 0.02 -0.05 -0.03 0.13 0.07 44 1 -0.02 0.07 0.10 -0.03 0.08 -0.09 0.00 0.07 0.14 45 1 0.01 0.06 0.07 -0.20 0.22 0.20 0.05 -0.04 0.00 46 1 -0.06 -0.23 -0.30 0.01 0.04 0.06 -0.09 -0.16 -0.04 47 1 -0.08 0.04 -0.15 0.02 -0.04 0.05 -0.08 0.19 0.22 48 1 -0.06 0.15 -0.02 -0.02 -0.16 -0.08 -0.12 -0.15 -0.05 46 47 48 A A A Frequencies -- 662.4358 672.4096 694.4582 Red. masses -- 7.4154 4.3180 3.8331 Frc consts -- 1.9172 1.1503 1.0892 IR Inten -- 1.3902 23.2078 29.4167 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 4 8 0.01 -0.00 0.00 0.05 0.02 0.03 -0.02 0.00 -0.01 5 7 -0.01 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 0.12 0.23 8 7 -0.05 0.03 0.04 0.02 0.02 -0.00 -0.02 -0.04 -0.01 9 7 -0.05 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 0.00 0.03 0.02 -0.02 0.03 -0.15 -0.23 11 6 0.01 -0.03 -0.05 0.07 -0.09 -0.17 0.01 -0.07 -0.10 12 6 -0.01 -0.00 0.00 -0.06 -0.11 -0.03 0.02 0.02 -0.02 13 6 0.01 0.00 -0.01 -0.02 -0.07 -0.04 -0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.12 -0.04 0.06 0.02 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 6 -0.05 -0.03 -0.01 -0.02 0.03 0.05 0.02 0.03 0.00 17 6 -0.05 0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.01 -0.06 -0.03 0.02 0.05 0.02 19 6 0.19 -0.04 -0.24 -0.02 0.00 0.03 0.00 0.00 -0.00 20 6 -0.04 0.01 0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 21 6 -0.30 0.15 -0.04 0.03 0.00 0.01 -0.01 -0.02 -0.01 22 6 -0.10 0.10 -0.27 0.00 -0.02 0.02 0.00 0.01 -0.00 23 6 0.05 0.00 -0.05 0.00 0.01 0.01 -0.01 -0.02 -0.00 24 6 0.27 -0.15 0.08 -0.03 0.01 -0.01 0.01 0.01 0.00 25 6 0.08 -0.11 0.33 -0.01 0.03 -0.03 -0.01 -0.02 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.02 27 6 0.01 -0.02 -0.00 0.04 0.04 0.02 -0.02 0.01 -0.00 28 6 0.01 0.01 0.01 -0.06 -0.09 -0.03 -0.00 0.01 -0.00 29 6 -0.01 -0.01 0.01 0.03 0.05 0.03 0.01 -0.01 -0.02 30 6 -0.02 0.02 -0.00 -0.04 -0.03 -0.03 0.04 -0.02 0.01 31 6 -0.01 -0.00 -0.01 0.05 0.08 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 -0.03 -0.07 0.11 -0.40 -0.66 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.56 0.03 -0.21 -0.29 34 1 -0.00 -0.00 0.00 0.01 -0.06 -0.02 0.00 0.03 0.01 35 1 -0.01 0.02 -0.02 -0.10 -0.01 0.07 0.02 -0.01 -0.02 36 1 -0.14 0.00 -0.02 0.07 0.12 0.03 -0.03 -0.06 -0.02 37 1 -0.28 0.12 0.03 0.02 -0.03 -0.00 0.00 0.01 -0.00 38 1 -0.05 0.06 -0.26 -0.02 -0.06 0.01 0.02 0.06 0.01 39 1 0.25 -0.15 0.03 -0.05 -0.03 -0.02 0.03 0.05 0.02 40 1 0.03 -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 0.09 0.05 -0.03 -0.00 -0.01 42 1 -0.01 -0.02 0.01 0.10 0.11 0.05 0.00 -0.00 -0.02 43 1 -0.01 0.03 -0.00 -0.06 -0.07 -0.06 0.03 -0.02 0.01 44 1 -0.01 -0.02 -0.00 -0.09 -0.16 -0.02 0.02 0.02 0.00 45 1 -0.03 -0.03 -0.00 -0.13 -0.21 -0.05 0.06 0.05 -0.02 46 1 0.01 0.03 0.03 0.07 0.13 0.04 -0.01 -0.03 -0.02 47 1 0.01 -0.01 0.02 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 -- 697.0762 712.6368 721.5276 Red. masses -- 6.1684 5.0916 5.0621 Frc consts -- 1.7660 1.5235 1.5527 IR Inten -- 14.3937 25.8769 11.8002 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.01 -0.01 0.02 -0.04 -0.00 0.04 -0.02 0.03 0.04 3 9 -0.04 0.03 0.01 -0.11 0.06 0.04 -0.06 0.03 0.03 4 8 -0.02 0.02 -0.00 -0.09 0.05 0.00 0.01 0.03 0.02 5 7 -0.02 0.03 0.06 0.00 0.04 0.05 -0.03 -0.01 0.03 6 7 0.02 -0.03 -0.07 -0.00 -0.04 -0.02 0.01 0.02 -0.02 7 7 0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.03 0.02 -0.02 8 7 -0.11 -0.24 -0.08 0.05 0.05 0.04 0.06 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.04 0.06 -0.02 -0.01 0.02 0.02 0.03 -0.00 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.01 12 6 -0.01 -0.03 -0.02 0.07 0.01 -0.11 -0.04 -0.16 -0.09 13 6 -0.02 -0.02 -0.02 0.02 0.06 -0.07 -0.00 -0.02 -0.06 14 6 0.03 -0.02 -0.01 0.12 0.07 -0.08 -0.13 0.00 -0.01 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.08 0.26 0.08 0.04 -0.13 -0.09 0.06 -0.01 0.04 17 6 -0.05 -0.09 -0.02 0.01 0.07 0.03 0.01 0.00 -0.01 18 6 0.11 0.32 0.11 -0.04 -0.08 0.00 0.01 -0.01 0.03 19 6 0.01 0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.01 20 6 0.03 0.07 0.02 -0.02 -0.05 -0.01 0.01 -0.01 0.00 21 6 -0.06 -0.11 -0.03 0.01 0.05 0.01 -0.01 0.01 -0.01 22 6 0.03 0.08 0.00 -0.03 -0.04 -0.02 -0.02 0.01 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.03 -0.02 -0.04 -0.01 -0.01 0.01 -0.01 25 6 -0.04 -0.12 -0.01 0.03 0.05 0.01 0.00 0.01 -0.02 26 6 -0.06 -0.05 0.03 -0.09 -0.09 0.02 0.19 0.28 0.12 27 6 -0.06 0.07 0.01 -0.09 0.10 0.00 -0.07 -0.04 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 -0.01 -0.02 0.05 0.10 0.04 29 6 0.08 0.01 -0.07 0.14 0.01 -0.13 0.00 -0.10 -0.11 30 6 0.10 -0.11 0.01 0.22 -0.21 0.04 0.15 -0.01 0.04 31 6 0.04 0.03 0.06 0.07 0.02 0.12 -0.14 -0.22 -0.05 32 1 -0.02 0.11 0.17 -0.02 0.02 0.05 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 0.01 -0.04 -0.06 -0.05 -0.03 35 1 0.03 -0.04 -0.07 0.09 0.04 -0.03 -0.15 0.01 0.10 36 1 -0.11 -0.25 -0.08 -0.11 -0.32 -0.09 0.02 -0.02 -0.00 37 1 0.01 0.04 -0.00 0.01 0.06 -0.00 -0.02 0.02 -0.03 38 1 0.15 0.34 0.06 -0.07 -0.12 -0.04 -0.02 0.01 -0.01 39 1 0.18 0.33 0.09 -0.07 -0.15 -0.04 -0.01 0.00 -0.01 40 1 0.03 0.02 0.02 0.02 0.03 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.12 0.02 -0.02 0.20 0.01 -0.26 -0.34 -0.19 42 1 0.06 0.03 -0.06 0.08 0.01 -0.13 0.09 0.03 -0.05 43 1 0.06 -0.15 0.00 0.16 -0.28 0.04 0.31 0.21 0.13 44 1 -0.02 -0.04 0.03 0.05 -0.02 0.07 -0.06 -0.19 -0.11 45 1 0.01 -0.08 -0.04 0.16 -0.17 -0.19 -0.08 -0.19 -0.10 46 1 -0.01 -0.08 -0.13 -0.07 -0.08 0.05 0.07 0.17 0.13 47 1 -0.03 0.01 -0.08 -0.04 0.18 0.24 0.06 -0.16 -0.11 48 1 -0.02 0.08 -0.01 -0.08 -0.21 -0.07 0.10 0.01 0.02 52 53 54 A A A Frequencies -- 727.9293 761.6670 766.9641 Red. masses -- 1.5873 2.8699 4.6303 Frc consts -- 0.4955 0.9809 1.6048 IR Inten -- 31.4737 34.2525 19.1463 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 0.04 3 9 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.05 -0.01 0.00 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 0.01 0.01 -0.00 -0.05 -0.09 0.01 7 7 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.09 -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 0.01 0.28 0.22 -0.08 13 6 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 0.02 0.00 -0.00 -0.18 -0.05 0.08 15 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.04 -0.09 -0.04 16 6 0.00 -0.06 -0.02 -0.01 -0.02 -0.01 -0.05 0.03 0.08 17 6 -0.04 -0.10 -0.04 0.05 0.12 0.05 0.04 0.02 0.01 18 6 -0.01 -0.02 -0.00 -0.05 -0.16 -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 0.07 0.01 0.09 0.18 0.04 0.02 0.02 0.02 21 6 -0.01 -0.03 -0.01 -0.04 -0.06 -0.01 -0.03 -0.00 0.01 22 6 0.02 0.05 0.00 0.04 0.10 0.03 -0.01 0.02 0.01 23 6 -0.04 -0.08 -0.02 -0.08 -0.17 -0.04 -0.02 -0.02 -0.01 24 6 0.02 0.04 0.01 0.04 0.10 0.01 0.01 0.02 -0.02 25 6 -0.02 -0.05 -0.01 -0.03 -0.05 -0.02 -0.00 -0.00 -0.02 26 6 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.06 -0.01 -0.02 27 6 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.08 -0.04 -0.02 28 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.05 30 6 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.03 31 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 32 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.09 -0.01 0.06 33 1 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.15 -0.15 -0.02 34 1 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.05 -0.02 35 1 0.00 0.02 0.01 0.02 -0.00 -0.01 -0.21 -0.08 0.09 36 1 0.27 0.85 0.28 -0.21 -0.60 -0.21 -0.02 -0.16 -0.05 37 1 -0.06 -0.14 -0.03 -0.19 -0.36 -0.08 -0.05 -0.03 -0.02 38 1 0.03 0.08 0.01 0.02 0.04 0.02 -0.00 0.01 0.01 39 1 0.05 0.11 0.03 0.01 0.03 0.00 0.00 0.00 -0.01 40 1 -0.04 -0.10 -0.02 -0.20 -0.38 -0.10 -0.05 -0.04 -0.04 41 1 0.00 0.02 -0.00 -0.01 0.00 0.01 0.10 -0.07 -0.10 42 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.08 -0.02 -0.05 43 1 0.02 -0.03 0.00 -0.00 0.00 0.01 0.05 0.02 -0.06 44 1 0.02 0.01 0.00 -0.03 -0.03 0.01 0.29 0.24 -0.08 45 1 0.03 -0.02 -0.03 -0.03 -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 -0.02 0.01 0.00 0.10 0.08 0.01 55 56 57 A A A Frequencies -- 778.6637 784.7695 789.7092 Red. masses -- 5.5731 5.6157 3.7010 Frc consts -- 1.9909 2.0377 1.3599 IR Inten -- 56.3043 4.5559 10.9381 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 0.01 0.03 -0.02 0.03 -0.05 0.00 0.04 2 9 -0.19 0.08 0.13 -0.05 0.03 0.03 0.05 -0.03 -0.03 3 9 -0.10 0.03 0.09 -0.03 0.01 0.03 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.01 -0.05 0.02 -0.00 0.09 -0.03 0.02 5 7 -0.02 -0.07 -0.06 0.00 0.01 0.01 0.01 0.01 -0.00 6 7 0.02 0.04 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 7 7 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 8 7 0.05 -0.03 0.02 0.03 0.02 -0.06 0.16 -0.08 0.02 9 7 0.01 -0.01 0.01 -0.12 0.08 -0.11 -0.03 0.02 -0.03 10 6 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 0.04 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.17 0.02 0.18 0.01 -0.00 -0.03 0.03 0.03 0.03 13 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 14 6 -0.05 0.05 -0.08 0.06 -0.09 0.12 -0.16 0.11 -0.13 15 6 -0.01 0.02 -0.01 0.02 0.00 0.05 -0.04 -0.02 -0.07 16 6 0.08 -0.00 -0.02 -0.02 -0.02 0.01 0.20 -0.01 -0.03 17 6 -0.02 0.01 0.01 -0.07 0.04 -0.03 -0.08 0.04 0.01 18 6 -0.01 -0.00 0.03 -0.08 0.05 -0.12 -0.06 0.02 0.03 19 6 0.01 -0.00 0.00 -0.09 0.06 -0.08 -0.02 0.02 -0.03 20 6 0.01 -0.00 0.01 -0.11 0.09 -0.11 -0.03 0.04 -0.03 21 6 -0.02 0.00 -0.00 0.23 -0.07 -0.11 0.07 -0.02 -0.06 22 6 -0.01 0.01 -0.00 0.18 -0.05 -0.08 0.05 -0.00 -0.05 23 6 -0.01 -0.00 -0.00 0.06 -0.06 0.06 0.01 -0.03 0.02 24 6 0.01 0.00 -0.01 -0.07 -0.00 0.19 -0.02 0.00 0.06 25 6 0.01 -0.00 -0.02 -0.08 -0.02 0.24 -0.01 -0.01 0.06 26 6 0.11 -0.15 -0.11 0.07 0.02 -0.01 -0.08 -0.02 0.02 27 6 0.25 -0.14 -0.06 0.07 -0.03 -0.02 -0.08 0.04 0.02 28 6 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.12 0.01 -0.01 -0.04 -0.01 0.01 0.05 30 6 0.04 0.01 -0.10 0.02 -0.01 -0.02 -0.03 0.02 0.01 31 6 0.01 0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 32 1 0.04 -0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.01 33 1 0.05 0.05 0.04 -0.00 -0.02 -0.02 -0.02 0.01 0.02 34 1 0.10 -0.08 -0.03 -0.03 0.02 -0.00 0.07 -0.15 -0.04 35 1 -0.01 0.13 0.01 0.02 -0.17 0.05 -0.15 0.22 0.10 36 1 -0.03 -0.03 -0.00 -0.01 -0.06 -0.01 -0.09 -0.11 -0.01 37 1 -0.02 0.01 -0.02 0.26 -0.23 0.12 0.07 -0.08 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.03 -0.12 -0.02 0.01 -0.06 39 1 0.01 -0.01 -0.00 -0.11 0.05 0.06 -0.04 -0.00 0.03 40 1 -0.01 -0.01 -0.02 0.18 -0.16 0.29 0.07 -0.10 0.08 41 1 0.45 -0.02 -0.23 0.05 -0.11 -0.11 -0.06 0.12 0.13 42 1 0.14 -0.13 -0.18 0.08 0.04 -0.02 -0.08 -0.06 0.02 43 1 0.02 -0.06 -0.21 0.07 0.05 -0.01 -0.08 -0.06 -0.00 44 1 -0.15 0.06 0.17 0.01 -0.01 0.03 0.04 0.05 -0.06 45 1 -0.12 0.05 0.19 0.06 -0.05 -0.05 -0.03 0.11 0.07 46 1 0.04 0.15 0.18 -0.03 -0.15 -0.22 0.09 0.29 0.36 47 1 0.06 -0.08 0.02 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.08 -0.16 -0.06 -0.06 0.30 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.6753 833.8807 842.3846 Red. masses -- 1.4629 1.3796 1.3546 Frc consts -- 0.5791 0.5652 0.5663 IR Inten -- 53.4146 16.3709 11.0253 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.02 -0.09 -0.15 0.00 0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.06 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.00 -0.00 0.00 31 6 0.05 0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.04 0.07 -0.13 0.52 0.82 0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 0.04 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.29 0.57 0.12 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.27 0.56 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.23 -0.05 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.24 -0.04 41 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.37 0.53 0.23 -0.03 -0.04 -0.02 0.00 0.00 0.00 43 1 0.37 0.53 0.22 -0.02 -0.04 -0.02 0.00 0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 47 1 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 857.1953 871.7293 875.2225 Red. masses -- 1.6431 1.6545 3.0514 Frc consts -- 0.7113 0.7408 1.3771 IR Inten -- 35.9489 35.8912 28.5589 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.03 0.04 -0.10 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.01 0.01 -0.02 -0.00 0.02 -0.04 -0.00 0.04 9 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.02 13 6 0.00 0.00 -0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.02 14 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.04 -0.04 15 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 16 6 -0.00 -0.01 0.00 -0.03 0.00 0.02 -0.04 0.00 0.03 17 6 0.02 0.01 0.03 0.06 -0.05 0.08 0.13 -0.13 0.21 18 6 -0.02 -0.08 -0.02 0.03 -0.01 0.02 0.08 -0.03 0.06 19 6 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 20 6 0.05 0.11 0.03 0.00 -0.02 0.00 0.01 -0.04 0.01 21 6 -0.01 -0.04 -0.01 0.02 0.00 -0.02 0.04 0.01 -0.05 22 6 -0.00 -0.01 -0.01 0.02 0.01 -0.04 0.03 0.02 -0.09 23 6 0.03 0.07 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 24 6 -0.06 -0.09 -0.02 -0.03 0.02 0.02 -0.08 0.04 0.04 25 6 -0.05 -0.09 -0.02 -0.02 0.01 0.03 -0.05 0.03 0.06 26 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.02 -0.02 27 6 -0.00 -0.00 -0.00 -0.08 -0.11 -0.06 0.05 0.09 0.03 28 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.02 -0.04 -0.02 29 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.08 33 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.03 0.02 35 1 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 0.08 -0.05 36 1 0.02 -0.06 0.02 0.13 -0.07 0.12 0.32 -0.18 0.32 37 1 0.07 0.12 0.03 0.01 -0.04 -0.00 0.03 -0.10 -0.00 38 1 0.06 0.14 0.02 -0.04 -0.02 -0.06 -0.09 -0.05 -0.13 39 1 0.28 0.64 0.13 -0.07 -0.01 -0.03 -0.15 -0.01 -0.06 40 1 0.26 0.55 0.13 -0.03 -0.03 0.02 -0.08 -0.05 0.05 41 1 0.01 0.01 0.01 0.47 0.72 0.31 -0.37 -0.51 -0.22 42 1 0.00 0.00 0.00 0.10 0.15 0.08 -0.08 -0.12 -0.04 43 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.06 0.07 0.03 44 1 -0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.03 0.07 45 1 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.02 -0.01 0.00 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.06 47 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.00 0.04 48 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.13 -0.06 64 65 66 A A A Frequencies -- 878.5374 897.9500 927.6925 Red. masses -- 1.3738 4.2424 4.9361 Frc consts -- 0.6247 2.0154 2.5029 IR Inten -- 7.6216 25.1773 4.5676 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.04 2 9 -0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.08 -0.03 -0.06 -0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.12 0.12 -0.03 0.01 -0.01 0.01 5 7 -0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.01 0.00 6 7 -0.00 0.01 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 7 -0.00 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.18 0.01 -0.20 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 -0.09 -0.15 -0.00 -0.01 0.02 -0.00 -0.00 0.00 11 6 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.17 -0.16 -0.07 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 -0.03 -0.05 0.17 -0.01 -0.01 -0.01 14 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 -0.04 0.01 15 6 0.00 0.00 -0.00 0.03 -0.00 -0.05 0.02 0.01 0.07 16 6 -0.00 0.00 0.00 0.03 0.02 -0.01 0.05 -0.01 -0.05 17 6 0.01 -0.01 0.01 0.00 -0.02 0.06 -0.14 -0.07 0.35 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.13 0.09 -0.12 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.07 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 0.13 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 -0.00 0.00 0.01 -0.07 0.15 0.00 0.01 -0.00 27 6 0.00 0.00 0.00 0.06 -0.10 0.13 -0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.01 0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 0.09 -0.15 -0.01 -0.02 -0.00 30 6 -0.00 0.00 -0.00 -0.08 0.09 -0.08 0.02 0.02 0.01 31 6 0.00 -0.00 -0.00 0.05 -0.03 -0.01 -0.01 -0.00 -0.00 32 1 -0.15 0.51 0.83 0.01 -0.08 -0.02 -0.00 0.01 -0.01 33 1 0.01 -0.04 -0.06 -0.01 0.09 0.01 -0.01 -0.01 0.00 34 1 0.01 -0.00 -0.00 0.10 -0.07 -0.10 0.02 -0.04 -0.00 35 1 0.00 0.01 -0.00 0.07 0.08 -0.07 -0.05 -0.14 -0.08 36 1 0.01 -0.01 0.02 0.03 -0.04 0.08 0.14 -0.19 0.53 37 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 0.00 0.12 38 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.12 0.14 39 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.06 41 1 -0.01 -0.02 -0.01 0.12 -0.08 0.05 -0.01 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.08 0.02 -0.17 0.08 0.12 0.06 43 1 -0.00 0.00 0.00 -0.18 0.08 0.11 -0.08 -0.13 -0.07 44 1 0.00 0.00 -0.00 0.16 -0.21 -0.53 -0.02 0.02 0.08 45 1 -0.01 -0.00 0.00 -0.23 0.10 0.08 0.07 -0.01 -0.04 46 1 -0.00 -0.00 0.00 -0.06 -0.09 0.03 -0.01 -0.08 -0.15 47 1 0.00 0.00 0.01 -0.02 0.13 0.18 -0.05 0.09 -0.06 48 1 -0.00 -0.01 -0.01 -0.07 -0.23 -0.11 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 931.3968 943.7845 965.1262 Red. masses -- 1.3382 2.4612 6.6724 Frc consts -- 0.6840 1.2916 3.6619 IR Inten -- 2.0886 19.8659 16.4177 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.01 0.01 0.01 0.05 -0.02 -0.04 0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.07 -0.06 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.08 -0.09 0.07 6 7 -0.01 0.01 -0.01 0.07 -0.05 0.04 -0.09 -0.19 0.10 7 7 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.07 0.41 -0.23 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.32 -0.05 -0.02 11 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.22 -0.03 0.05 12 6 0.02 -0.03 0.02 -0.11 0.11 -0.12 0.05 -0.00 0.00 13 6 0.02 0.02 0.00 -0.08 -0.03 -0.02 0.01 0.01 0.00 14 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 15 6 -0.00 -0.01 0.00 0.01 0.03 0.01 0.00 -0.01 -0.01 16 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.01 0.01 -0.02 0.02 0.01 0.11 -0.00 -0.00 0.00 27 6 -0.02 -0.02 -0.03 -0.02 -0.07 0.10 0.00 -0.00 0.01 28 6 0.00 -0.00 -0.01 -0.03 0.00 0.03 -0.00 0.00 0.00 29 6 0.06 0.07 0.05 -0.00 0.09 -0.09 -0.00 0.00 -0.01 30 6 -0.05 -0.09 -0.03 -0.05 0.01 -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 -0.02 0.01 -0.01 0.08 -0.06 -0.31 -0.33 0.11 33 1 0.01 0.01 -0.01 -0.03 -0.05 0.05 -0.05 -0.46 0.31 34 1 -0.03 0.01 -0.00 0.10 -0.04 0.01 -0.00 0.01 0.00 35 1 -0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.00 0.01 0.02 36 1 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 39 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.08 0.13 0.04 0.08 0.09 0.19 -0.00 -0.01 0.00 42 1 -0.36 -0.52 -0.20 -0.08 -0.15 -0.19 0.00 0.01 -0.00 43 1 0.40 0.53 0.21 -0.01 0.21 0.24 -0.01 -0.01 0.01 44 1 0.02 -0.03 -0.11 -0.15 0.09 0.52 0.08 0.05 -0.01 45 1 -0.08 0.03 0.05 0.42 -0.21 -0.31 0.02 -0.02 -0.00 46 1 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.00 -0.01 -0.01 47 1 -0.00 -0.02 -0.03 -0.01 0.08 0.07 0.00 -0.01 -0.01 48 1 0.00 0.04 0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 70 71 72 A A A Frequencies -- 968.7292 979.2562 998.6161 Red. masses -- 1.3110 1.3143 2.3639 Frc consts -- 0.7249 0.7426 1.3889 IR Inten -- 0.0475 0.1283 8.0465 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.02 5 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.03 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.09 0.02 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.08 0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.12 -0.11 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.07 17 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.05 0.10 0.02 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.10 -0.03 -0.00 -0.01 -0.00 -0.01 -0.01 0.04 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.05 0.10 0.02 0.04 -0.02 -0.02 25 6 -0.00 -0.00 -0.00 -0.05 -0.11 -0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 33 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 0.01 34 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.10 0.06 0.01 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.24 0.38 0.37 36 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 -0.02 0.05 37 1 -0.28 -0.59 -0.11 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 38 1 0.30 0.65 0.14 0.01 0.01 0.00 0.01 -0.01 0.05 39 1 0.02 0.04 0.01 -0.29 -0.60 -0.14 0.05 -0.01 -0.00 40 1 -0.01 -0.03 -0.01 0.31 0.63 0.14 0.00 -0.02 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.04 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.06 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.12 0.10 45 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.15 -0.10 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.14 0.13 47 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.12 -0.44 -0.20 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.19 -0.27 -0.15 73 74 75 A A A Frequencies -- 1013.3345 1029.0930 1036.2798 Red. masses -- 2.9014 2.1549 3.0488 Frc consts -- 1.7554 1.3446 1.9290 IR Inten -- 27.1727 33.6748 4.8690 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.06 -0.06 0.00 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.05 -0.01 -0.02 -0.01 0.00 0.02 -0.02 0.02 6 7 -0.07 0.07 -0.05 0.01 0.01 -0.00 -0.09 0.07 -0.06 7 7 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.03 -0.00 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.02 0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 11 6 0.03 -0.04 0.03 0.01 -0.02 0.01 0.03 -0.06 0.04 12 6 -0.01 -0.03 0.05 -0.02 -0.03 -0.07 0.02 0.03 0.01 13 6 0.11 0.23 -0.08 -0.04 0.11 0.10 -0.04 -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 0.02 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 -0.01 -0.01 0.14 -0.04 -0.13 25 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.10 0.01 0.15 26 6 -0.06 -0.03 -0.03 -0.00 -0.02 -0.00 0.01 0.02 -0.00 27 6 0.03 -0.04 0.12 0.01 0.02 -0.05 -0.00 -0.01 0.01 28 6 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.02 0.06 -0.13 0.00 -0.03 0.05 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 0.03 -0.10 0.07 0.01 0.00 -0.00 0.03 -0.14 0.09 33 1 0.04 -0.04 0.02 0.01 -0.00 0.02 -0.01 -0.12 0.08 34 1 -0.21 0.09 0.04 0.13 -0.06 0.00 0.01 -0.00 0.00 35 1 -0.31 -0.31 -0.12 -0.25 -0.18 -0.07 0.03 0.02 0.04 36 1 -0.04 0.03 -0.02 -0.04 0.02 -0.03 0.09 -0.04 0.02 37 1 0.00 0.01 -0.00 0.00 0.01 -0.04 0.05 0.05 -0.41 38 1 0.00 -0.00 -0.02 -0.03 0.01 0.02 -0.37 0.16 0.12 39 1 -0.01 0.01 0.01 0.01 -0.00 -0.04 0.07 0.05 -0.40 40 1 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.40 0.16 0.10 41 1 -0.15 -0.15 0.27 0.05 -0.00 -0.18 0.00 0.01 0.05 42 1 -0.04 0.12 -0.11 -0.01 -0.01 0.06 -0.02 0.01 -0.02 43 1 -0.17 -0.06 0.31 0.08 0.01 -0.15 -0.01 -0.00 0.04 44 1 -0.00 -0.04 -0.11 -0.06 -0.10 0.04 0.09 0.15 0.02 45 1 -0.18 -0.12 0.03 0.05 -0.12 -0.11 0.01 0.03 0.01 46 1 -0.01 -0.16 -0.23 -0.17 -0.36 -0.07 0.01 0.06 0.07 47 1 -0.08 0.05 -0.14 -0.09 0.38 0.34 0.02 0.01 0.04 48 1 -0.08 0.28 0.14 -0.24 -0.36 -0.21 0.02 -0.04 -0.01 76 77 78 A A A Frequencies -- 1038.2505 1065.5362 1080.6742 Red. masses -- 3.7432 2.3765 2.3428 Frc consts -- 2.3774 1.5897 1.6120 IR Inten -- 65.0461 31.0822 101.2037 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.01 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 -0.02 0.04 -0.05 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 6 7 0.22 -0.18 0.15 -0.02 0.03 -0.02 -0.00 0.01 -0.01 7 7 -0.04 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 -0.00 0.02 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.05 0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.08 0.17 -0.11 0.03 -0.07 0.05 0.01 -0.02 0.01 12 6 -0.03 -0.07 0.04 -0.04 0.02 -0.08 -0.00 -0.02 -0.04 13 6 0.08 0.09 0.02 0.12 0.03 0.10 0.01 0.09 0.07 14 6 -0.04 0.00 -0.03 -0.03 0.04 -0.04 -0.03 -0.04 -0.01 15 6 -0.01 -0.02 0.04 -0.02 -0.06 0.07 -0.02 0.01 0.02 16 6 0.02 -0.00 -0.03 0.02 0.00 -0.07 0.13 -0.00 -0.09 17 6 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.06 -0.00 -0.05 18 6 0.01 -0.01 0.02 0.02 -0.03 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.05 -0.03 0.05 -0.06 0.04 -0.06 21 6 0.07 -0.02 -0.07 0.03 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.05 0.01 0.07 -0.01 0.01 -0.03 -0.00 -0.01 0.03 23 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.06 -0.01 -0.06 -0.03 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.02 -0.07 0.08 -0.00 -0.04 0.04 27 6 0.01 0.00 0.01 -0.04 0.06 -0.06 -0.01 0.02 -0.03 28 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 29 6 -0.00 0.00 -0.01 0.02 -0.05 0.07 0.01 -0.02 0.03 30 6 0.00 0.00 0.00 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 32 1 -0.08 0.33 -0.21 0.02 -0.03 0.03 0.01 -0.02 0.01 33 1 0.02 0.34 -0.22 -0.01 -0.14 0.10 0.00 -0.03 0.03 34 1 -0.07 0.02 -0.01 0.08 -0.04 -0.03 0.08 -0.07 -0.02 35 1 -0.11 -0.11 -0.08 0.02 0.03 -0.21 -0.20 -0.18 0.20 36 1 -0.01 0.01 -0.02 -0.27 0.13 -0.11 0.65 -0.31 0.25 37 1 0.03 0.03 -0.23 -0.00 0.04 -0.15 0.02 -0.08 0.21 38 1 -0.20 0.09 0.04 -0.06 0.04 -0.04 0.02 -0.01 0.04 39 1 0.02 0.04 -0.21 -0.05 0.04 -0.08 0.08 -0.06 0.10 40 1 -0.22 0.09 0.05 -0.10 0.05 0.02 0.07 -0.03 -0.03 41 1 -0.04 -0.05 0.01 0.06 0.04 -0.29 0.06 0.01 -0.19 42 1 0.01 0.02 -0.00 0.23 -0.17 0.05 0.08 -0.06 0.03 43 1 -0.02 -0.01 0.02 0.02 0.05 -0.18 0.03 0.02 -0.11 44 1 -0.14 -0.28 -0.13 -0.14 -0.15 0.11 -0.05 -0.09 0.00 45 1 -0.13 -0.01 0.07 0.22 -0.05 -0.14 0.05 -0.06 -0.07 46 1 0.01 -0.03 -0.10 0.06 -0.02 -0.20 0.01 0.06 0.04 47 1 -0.03 -0.02 -0.11 -0.03 -0.13 -0.27 0.00 -0.02 -0.01 48 1 -0.01 0.17 0.09 0.02 0.36 0.19 0.02 0.05 0.03 79 80 81 A A A Frequencies -- 1111.8325 1122.3599 1131.7806 Red. masses -- 1.7400 2.3495 1.9998 Frc consts -- 1.2673 1.7438 1.5093 IR Inten -- 30.1403 16.1222 12.5787 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 3 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.01 0.03 -0.00 0.01 -0.06 0.04 -0.01 5 7 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.02 6 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 7 7 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 8 7 0.03 -0.02 0.02 0.01 -0.02 0.05 0.05 -0.04 0.05 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 -0.05 0.13 -0.08 0.01 14 6 -0.03 -0.06 -0.03 -0.00 0.24 0.02 -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 -0.04 0.00 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 6 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.05 0.02 -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 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.04 26 6 0.03 -0.03 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 27 6 -0.06 0.06 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.04 28 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 30 6 -0.06 0.04 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 31 6 0.04 -0.04 0.02 0.02 -0.01 -0.00 -0.02 0.02 -0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.02 33 1 -0.01 -0.01 0.00 0.03 0.10 -0.06 -0.05 -0.15 0.09 34 1 -0.15 0.08 0.01 0.06 -0.01 0.01 -0.02 0.02 -0.02 35 1 -0.01 -0.06 -0.10 0.09 0.27 -0.20 0.10 0.06 -0.39 36 1 0.10 -0.05 0.03 0.28 -0.10 0.10 0.28 -0.13 0.09 37 1 0.01 -0.02 0.05 0.05 -0.05 0.13 0.08 -0.08 0.20 38 1 -0.00 -0.00 0.01 -0.08 0.05 -0.02 -0.15 0.08 -0.04 39 1 0.03 -0.02 0.03 0.06 -0.05 0.11 0.10 -0.09 0.19 40 1 0.03 -0.02 -0.01 -0.04 0.03 -0.03 -0.09 0.06 -0.06 41 1 -0.06 0.06 -0.05 0.00 0.04 -0.00 -0.06 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.16 -0.11 -0.01 -0.38 0.24 0.03 43 1 -0.29 0.03 0.40 -0.08 0.00 0.13 0.16 -0.01 -0.24 44 1 -0.02 0.00 -0.01 0.11 0.19 0.02 -0.14 -0.18 0.00 45 1 -0.02 0.02 0.05 -0.12 -0.06 0.02 0.19 0.19 0.03 46 1 -0.04 0.01 0.09 0.04 -0.29 -0.42 -0.02 -0.03 -0.04 47 1 0.01 0.10 0.13 -0.09 -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 -- 1144.3421 1162.9921 1169.7385 Red. masses -- 1.4036 1.8487 1.8651 Frc consts -- 1.0829 1.4732 1.5036 IR Inten -- 17.3075 98.7617 26.8944 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 0.05 0.05 -0.02 6 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 7 7 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.07 -0.05 8 7 -0.00 -0.02 0.05 -0.04 0.02 -0.02 0.01 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.02 0.01 -0.00 0.15 -0.08 0.07 11 6 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.12 0.05 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.04 0.01 13 6 0.03 -0.03 -0.01 0.01 -0.07 0.07 -0.02 0.02 0.01 14 6 -0.02 0.03 -0.02 -0.04 0.03 0.05 0.02 0.00 -0.01 15 6 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.01 -0.00 0.00 16 6 -0.00 -0.01 0.03 0.06 0.00 -0.07 -0.01 -0.00 0.01 17 6 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 -0.06 0.02 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.01 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.02 -0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.05 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.04 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.02 -0.01 0.02 0.06 -0.03 0.19 -0.45 0.31 33 1 -0.01 -0.04 0.02 -0.08 -0.21 0.12 -0.49 -0.51 0.24 34 1 0.02 -0.00 -0.00 0.20 -0.11 -0.03 -0.01 0.00 0.00 35 1 0.01 0.04 -0.12 -0.10 0.00 0.18 0.03 0.01 -0.04 36 1 0.08 -0.03 0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.00 37 1 -0.15 0.12 -0.29 -0.00 0.00 -0.02 0.00 -0.00 0.00 38 1 0.37 -0.20 0.15 -0.01 0.01 -0.01 -0.00 -0.00 0.00 39 1 -0.16 0.17 -0.44 -0.01 -0.00 0.01 0.00 -0.00 0.00 40 1 0.49 -0.28 0.14 -0.06 0.03 -0.00 0.01 -0.00 0.00 41 1 -0.02 -0.00 0.05 -0.21 -0.02 0.40 -0.01 0.00 0.00 42 1 -0.07 0.04 0.01 0.13 -0.07 -0.05 -0.01 0.01 0.01 43 1 0.02 -0.00 -0.04 -0.23 -0.03 0.45 -0.01 -0.00 0.02 44 1 -0.03 -0.04 -0.00 -0.14 -0.25 -0.04 -0.05 -0.06 0.00 45 1 0.04 0.06 0.02 0.21 0.32 0.07 -0.07 -0.08 -0.00 46 1 -0.00 -0.05 -0.07 -0.04 -0.13 -0.06 0.01 0.03 0.00 47 1 -0.02 0.02 -0.03 -0.03 0.08 0.04 0.00 -0.03 -0.03 48 1 -0.03 0.05 0.03 -0.07 -0.02 -0.02 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1183.6662 1201.1869 1212.3822 Red. masses -- 2.5361 1.2199 1.9557 Frc consts -- 2.0935 1.0370 1.6937 IR Inten -- 16.7203 13.1233 157.0967 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.04 3 9 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.05 -0.04 0.02 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 8 7 0.06 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 10 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.03 12 6 0.02 -0.04 -0.07 0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.11 0.12 0.16 -0.00 0.00 0.00 0.05 -0.01 0.01 14 6 0.08 -0.05 -0.12 0.00 -0.00 -0.01 -0.03 -0.02 0.02 15 6 -0.09 0.02 0.04 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 -0.07 0.00 0.08 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.04 -0.06 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.07 -0.05 0.01 27 6 0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.05 0.04 -0.01 28 6 0.05 -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 0.09 0.12 -0.06 0.00 0.01 -0.00 0.07 0.19 -0.09 34 1 0.24 -0.13 -0.01 0.01 -0.01 -0.00 0.10 -0.04 -0.01 35 1 0.25 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 -0.01 0.03 -0.05 44 1 0.05 0.02 0.02 0.00 0.00 0.00 0.07 0.18 0.08 45 1 -0.01 -0.09 -0.09 -0.00 -0.01 -0.00 -0.09 -0.29 -0.10 46 1 0.10 0.29 0.09 0.00 0.01 -0.00 -0.03 -0.06 0.01 47 1 0.04 -0.21 -0.13 0.00 -0.01 -0.01 0.00 0.05 0.05 48 1 0.17 0.12 0.08 0.00 0.01 0.00 -0.04 -0.03 -0.02 88 89 90 A A A Frequencies -- 1225.6709 1233.5836 1239.1431 Red. masses -- 1.8697 2.3791 2.3401 Frc consts -- 1.6549 2.1330 2.1171 IR Inten -- 44.2823 13.3445 13.4038 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 2 9 -0.04 0.02 0.03 -0.00 -0.00 0.00 0.04 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.01 0.00 5 7 -0.01 0.06 -0.03 0.05 0.02 -0.00 0.15 0.01 0.02 6 7 -0.05 -0.04 0.01 -0.05 -0.02 0.00 -0.11 -0.03 -0.00 7 7 0.08 -0.03 0.03 0.04 -0.02 0.02 0.06 -0.04 0.04 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 0.02 -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 -0.03 0.03 -0.02 -0.02 0.01 -0.07 -0.03 -0.00 13 6 -0.09 0.04 -0.05 -0.00 0.01 0.00 0.09 -0.03 0.06 14 6 0.04 0.02 -0.01 0.00 -0.02 0.03 -0.04 -0.01 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 17 6 0.02 -0.01 0.02 -0.11 0.06 -0.06 0.03 -0.02 0.02 18 6 0.02 -0.00 -0.01 -0.07 0.01 0.04 0.02 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.02 0.02 -0.03 0.11 -0.08 0.13 -0.03 0.02 -0.03 21 6 -0.01 0.00 -0.00 0.05 -0.03 0.01 -0.02 0.01 -0.00 22 6 0.00 -0.01 0.01 -0.02 0.03 -0.07 0.01 -0.01 0.02 23 6 0.01 -0.01 0.01 -0.09 0.06 -0.07 0.03 -0.02 0.03 24 6 0.02 -0.01 0.00 -0.07 0.04 -0.03 0.02 -0.01 0.01 25 6 -0.01 0.01 -0.01 0.04 -0.03 0.06 -0.01 0.01 -0.02 26 6 0.01 -0.02 0.03 -0.00 0.01 -0.00 0.00 0.01 -0.03 27 6 -0.04 0.03 -0.01 0.00 -0.00 -0.00 0.03 -0.02 0.00 28 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 29 6 -0.01 -0.01 0.04 0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.01 0.01 -0.04 0.00 -0.00 0.00 -0.02 -0.00 0.03 31 6 0.11 -0.05 -0.06 0.00 0.00 -0.01 -0.10 0.04 0.07 32 1 -0.04 0.55 -0.34 -0.02 0.27 -0.17 -0.04 0.42 -0.27 33 1 -0.24 -0.43 0.23 -0.14 -0.18 0.09 -0.23 -0.25 0.11 34 1 -0.16 0.07 0.02 -0.03 0.02 0.01 0.25 -0.12 -0.03 35 1 -0.01 -0.03 0.01 0.06 0.04 0.00 0.00 0.04 0.00 36 1 -0.15 0.08 -0.07 0.60 -0.31 0.32 -0.16 0.08 -0.09 37 1 -0.00 -0.00 0.03 0.05 -0.02 -0.05 -0.02 0.02 -0.01 38 1 0.02 -0.01 0.02 -0.08 0.06 -0.09 0.02 -0.02 0.03 39 1 0.03 -0.02 0.05 -0.12 0.10 -0.19 0.03 -0.03 0.05 40 1 -0.02 0.01 -0.02 0.14 -0.09 0.09 -0.05 0.04 -0.03 41 1 -0.04 0.03 0.00 0.02 0.00 -0.03 -0.03 -0.03 0.10 42 1 -0.16 0.09 0.06 -0.01 0.00 0.00 0.16 -0.09 -0.06 43 1 -0.03 0.00 0.04 -0.01 -0.00 0.03 0.06 0.01 -0.11 44 1 -0.06 -0.17 -0.15 0.02 0.05 0.02 0.07 0.24 0.17 45 1 0.01 0.15 0.09 -0.06 -0.11 -0.02 -0.16 -0.42 -0.13 46 1 0.03 0.06 0.00 -0.01 -0.00 0.03 -0.02 -0.05 -0.02 47 1 0.00 -0.04 -0.04 0.01 0.00 0.03 -0.01 0.03 0.02 48 1 0.04 0.02 0.01 -0.00 -0.03 -0.02 -0.04 0.00 0.00 91 92 93 A A A Frequencies -- 1246.6625 1264.8370 1304.0600 Red. masses -- 2.3421 1.4856 6.0318 Frc consts -- 2.1446 1.4003 6.0435 IR Inten -- 8.0646 30.7775 18.3315 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.02 0.00 0.02 0.07 -0.03 -0.06 3 9 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.14 0.06 0.09 4 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.03 0.00 -0.02 5 7 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.05 -0.02 -0.00 6 7 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.02 8 7 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 9 7 -0.06 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.07 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 12 6 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.03 0.01 0.01 13 6 -0.01 0.00 -0.00 0.06 -0.03 0.02 -0.00 -0.00 -0.08 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 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.04 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.06 -0.04 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 -0.08 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.17 -0.12 0.17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.06 0.04 0.00 -0.07 -0.05 0.24 27 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.02 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.34 -0.16 -0.18 29 6 0.00 -0.00 0.00 0.03 -0.03 0.02 0.12 -0.04 -0.12 30 6 0.00 -0.00 -0.00 0.04 -0.02 -0.02 -0.16 0.13 -0.04 31 6 0.01 -0.00 -0.01 0.02 0.04 -0.11 -0.15 0.03 0.17 32 1 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.07 0.16 -0.09 33 1 0.00 0.00 0.00 0.01 0.05 -0.03 0.02 0.01 -0.00 34 1 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.36 0.18 0.02 35 1 0.04 0.02 -0.03 0.08 0.14 0.01 -0.15 -0.20 -0.02 36 1 0.32 -0.16 0.17 -0.04 0.02 -0.03 0.01 -0.00 0.00 37 1 -0.23 0.20 -0.51 0.01 -0.01 0.02 -0.00 0.00 -0.02 38 1 -0.04 0.02 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.07 0.08 -0.23 0.01 -0.01 0.02 0.01 -0.01 0.01 40 1 -0.44 0.25 -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 0.14 -0.03 -0.12 42 1 -0.03 0.02 0.01 -0.36 0.21 0.07 -0.31 0.25 -0.10 43 1 -0.02 -0.00 0.04 -0.27 -0.05 0.56 -0.23 0.15 0.04 44 1 -0.00 -0.01 -0.00 0.01 0.07 0.05 0.04 0.05 -0.00 45 1 0.00 0.01 0.00 0.00 -0.10 -0.05 -0.05 -0.01 0.01 46 1 -0.00 0.00 0.01 -0.03 -0.07 -0.01 0.02 0.05 0.01 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 0.00 -0.03 0.01 48 1 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.06 0.00 -0.00 94 95 96 A A A Frequencies -- 1309.2142 1319.2109 1321.3843 Red. masses -- 3.4380 1.5287 1.4271 Frc consts -- 3.4720 1.5675 1.4681 IR Inten -- 33.6098 2.8321 18.7543 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 5 7 -0.11 -0.08 0.03 -0.01 0.01 -0.00 -0.01 0.01 -0.00 6 7 -0.15 -0.12 0.05 0.01 0.01 -0.00 0.01 0.01 -0.00 7 7 -0.13 0.12 -0.10 0.01 -0.01 0.01 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.00 -0.01 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.30 -0.01 0.06 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.05 0.02 -0.02 -0.00 -0.03 -0.01 -0.00 -0.03 -0.02 13 6 0.01 0.01 0.02 -0.02 0.05 0.01 -0.02 0.05 0.01 14 6 -0.02 -0.03 -0.01 -0.05 -0.07 -0.01 -0.06 -0.07 -0.04 15 6 0.01 0.00 0.01 0.04 -0.01 0.01 0.05 -0.01 0.02 16 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.03 0.01 0.01 18 6 -0.00 -0.00 0.01 -0.03 -0.02 0.09 0.02 0.01 -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 -0.09 0.03 0.05 0.06 -0.02 -0.05 21 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 22 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.04 0.01 0.03 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.02 25 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 0.02 -0.01 0.02 26 6 0.01 0.01 -0.03 -0.01 0.00 0.01 -0.01 -0.00 0.01 27 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 28 6 -0.04 0.02 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.02 29 6 -0.01 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.01 30 6 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 31 6 0.02 -0.00 -0.03 0.00 -0.01 0.02 -0.00 -0.01 0.02 32 1 0.29 0.59 -0.32 -0.02 -0.03 0.01 -0.01 -0.02 0.01 33 1 0.19 0.24 -0.11 -0.02 -0.03 0.02 -0.01 -0.02 0.01 34 1 0.05 -0.03 -0.00 -0.20 0.11 0.02 -0.18 0.09 0.01 35 1 0.10 0.14 0.02 0.30 0.46 0.17 0.33 0.54 0.19 36 1 -0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.05 0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.09 0.12 -0.36 0.09 -0.11 0.33 38 1 -0.00 0.00 0.00 -0.20 0.10 -0.03 0.22 -0.11 0.03 39 1 0.00 -0.01 0.01 0.11 -0.12 0.32 -0.08 0.10 -0.29 40 1 0.01 -0.01 0.00 0.36 -0.18 0.05 -0.30 0.15 -0.04 41 1 -0.02 0.00 0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.04 42 1 0.03 -0.02 0.01 0.07 -0.04 -0.01 0.05 -0.03 -0.02 43 1 0.02 -0.02 0.01 0.03 0.01 -0.07 0.03 0.01 -0.06 44 1 0.19 0.27 0.06 0.03 0.04 0.04 0.04 0.05 0.04 45 1 0.01 0.01 -0.02 0.00 0.09 0.03 0.00 0.11 0.04 46 1 -0.01 -0.03 -0.00 -0.02 -0.09 -0.01 -0.01 -0.10 -0.04 47 1 -0.01 0.03 0.01 -0.04 0.11 0.03 -0.05 0.13 0.00 48 1 -0.04 0.01 0.01 -0.11 0.06 0.03 -0.12 0.07 0.04 97 98 99 A A A Frequencies -- 1349.8118 1352.7475 1372.9477 Red. masses -- 3.1490 2.2867 1.4225 Frc consts -- 3.3805 2.4654 1.5799 IR Inten -- 11.3347 3.3860 9.7084 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 0.06 0.00 0.01 0.21 0.03 0.05 -0.07 -0.01 0.02 6 7 -0.03 -0.01 -0.00 -0.09 -0.02 -0.01 0.04 0.00 0.00 7 7 -0.03 -0.01 -0.00 -0.11 -0.02 -0.01 0.07 0.01 0.01 8 7 0.02 0.03 -0.11 -0.01 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 11 6 0.01 0.01 -0.00 0.05 0.03 -0.01 -0.06 -0.00 -0.01 12 6 -0.03 -0.02 -0.01 -0.11 -0.09 -0.04 -0.02 -0.10 -0.06 13 6 -0.01 -0.01 0.01 -0.00 0.01 0.00 0.05 0.01 0.01 14 6 0.01 0.01 0.07 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 0.02 -0.01 -0.00 0.02 17 6 0.09 -0.02 -0.04 -0.02 0.00 0.01 -0.00 0.00 -0.00 18 6 -0.07 -0.05 0.24 0.01 0.01 -0.05 -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 0.03 -0.01 -0.00 -0.01 0.00 0.01 21 6 0.01 0.02 -0.11 -0.00 -0.00 0.02 0.00 0.00 -0.01 22 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 23 6 -0.12 0.02 0.17 0.03 -0.00 -0.04 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 25 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.01 27 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 28 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 29 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 30 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 31 6 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 32 1 0.01 -0.01 0.01 0.02 -0.04 0.03 -0.01 -0.01 0.00 33 1 0.04 0.06 -0.03 0.16 0.21 -0.10 -0.09 -0.04 0.02 34 1 -0.17 0.09 0.02 -0.24 0.12 0.01 0.01 -0.01 -0.00 35 1 -0.01 -0.13 -0.20 -0.10 -0.09 0.07 -0.14 -0.15 0.09 36 1 0.08 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.11 -0.10 0.23 -0.02 0.02 -0.04 0.00 0.00 -0.01 38 1 0.55 -0.28 0.08 -0.11 0.06 -0.01 0.01 -0.00 -0.00 39 1 -0.01 0.10 -0.40 0.00 -0.02 0.08 -0.00 0.00 -0.01 40 1 -0.04 0.04 -0.07 0.01 -0.01 0.01 0.01 -0.00 -0.00 41 1 -0.02 -0.00 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 42 1 0.04 -0.02 0.00 0.02 -0.01 -0.00 -0.04 0.03 0.01 43 1 0.01 -0.00 -0.01 0.01 0.00 -0.03 -0.02 0.00 0.02 44 1 -0.05 -0.06 0.02 -0.17 -0.17 0.08 0.36 0.62 0.35 45 1 0.10 0.14 0.03 0.41 0.65 0.17 0.05 0.45 0.14 46 1 -0.02 0.02 0.08 0.01 0.00 -0.05 -0.03 -0.04 -0.09 47 1 0.03 -0.04 0.05 -0.00 -0.02 -0.04 0.04 -0.08 -0.09 48 1 0.02 -0.02 -0.03 0.02 -0.02 0.00 0.03 -0.10 -0.02 100 101 102 A A A Frequencies -- 1377.8902 1390.8759 1393.9670 Red. masses -- 1.8819 1.3322 3.8515 Frc consts -- 2.1051 1.5184 4.4095 IR Inten -- 5.8182 13.1902 15.0535 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 7 -0.01 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 0.01 -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 0.01 -0.00 13 6 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.02 0.02 14 6 0.04 0.01 -0.15 0.00 0.01 0.01 0.05 0.01 -0.11 15 6 0.02 -0.01 0.05 -0.00 -0.11 -0.08 0.00 -0.06 -0.00 16 6 -0.07 0.01 0.07 -0.01 0.00 -0.01 -0.06 0.00 0.08 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.06 18 6 0.00 0.01 -0.04 0.01 0.01 -0.04 -0.05 -0.05 0.21 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 0.03 0.09 0.00 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.02 -0.01 -0.01 -0.14 0.06 0.03 23 6 -0.07 0.01 0.08 -0.02 0.01 0.02 0.14 -0.03 -0.14 24 6 0.01 0.01 -0.05 -0.00 0.01 -0.02 0.02 -0.04 0.13 25 6 0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.12 0.05 0.00 26 6 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.03 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.02 0.00 0.03 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 29 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 30 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.03 32 1 0.00 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 33 1 0.03 0.01 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 34 1 0.21 -0.10 -0.01 -0.02 -0.00 -0.01 0.05 -0.02 0.00 35 1 -0.26 0.02 0.80 -0.02 -0.03 -0.02 -0.24 -0.07 0.57 36 1 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.18 -0.08 0.03 37 1 -0.00 0.02 -0.10 -0.01 0.01 -0.04 0.04 -0.07 0.24 38 1 0.04 -0.01 -0.03 -0.02 0.01 -0.01 0.12 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.03 40 1 0.05 -0.02 -0.02 0.01 -0.01 -0.00 -0.07 0.04 0.02 41 1 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.01 -0.01 0.01 0.00 -0.04 0.03 0.01 43 1 -0.02 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.07 -0.12 -0.10 0.04 0.08 0.05 0.01 0.01 -0.02 45 1 0.01 -0.09 -0.03 0.03 0.08 0.02 0.02 -0.03 -0.02 46 1 0.09 0.01 -0.19 0.21 0.35 0.41 0.17 0.20 0.06 47 1 -0.08 0.10 -0.14 -0.20 0.35 0.40 -0.16 0.23 0.08 48 1 -0.01 0.00 0.05 0.02 0.53 0.11 0.02 0.23 0.08 103 104 105 A A A Frequencies -- 1401.6248 1405.5549 1442.9909 Red. masses -- 4.6440 8.5704 2.1686 Frc consts -- 5.3753 9.9758 2.6604 IR Inten -- 21.0274 3.8486 11.1120 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.00 -0.02 0.00 0.02 -0.03 -0.01 0.04 5 7 -0.04 0.10 -0.08 -0.03 0.02 -0.02 0.02 0.04 -0.02 6 7 0.08 0.15 -0.07 0.03 0.05 -0.02 -0.01 -0.02 0.01 7 7 -0.23 -0.05 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.07 -0.25 0.14 -0.02 -0.07 0.04 0.00 0.02 -0.01 11 6 0.29 0.06 0.01 0.07 0.02 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.07 0.01 -0.01 -0.01 -0.00 -0.02 -0.04 0.03 13 6 0.03 0.00 -0.01 0.06 -0.04 0.02 -0.03 0.08 -0.09 14 6 -0.00 0.01 0.03 0.02 0.02 -0.05 -0.01 -0.03 0.04 15 6 -0.00 -0.02 -0.03 -0.00 -0.02 -0.00 0.01 0.00 -0.01 16 6 0.00 0.00 -0.01 -0.03 0.01 0.03 0.01 -0.01 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 26 6 0.05 -0.04 -0.00 -0.26 0.20 -0.05 0.09 -0.03 -0.07 27 6 -0.03 0.00 0.05 0.12 0.04 -0.28 -0.09 0.05 0.02 28 6 -0.02 0.03 -0.03 0.11 -0.20 0.30 0.02 -0.06 0.12 29 6 0.05 -0.03 -0.00 -0.24 0.17 -0.01 0.08 -0.02 -0.07 30 6 -0.02 -0.00 0.03 0.12 0.03 -0.26 -0.07 0.05 0.00 31 6 -0.02 0.03 -0.04 0.13 -0.21 0.28 -0.01 -0.03 0.09 32 1 -0.12 0.31 -0.22 -0.04 0.10 -0.07 0.01 -0.06 0.04 33 1 0.05 -0.37 0.25 -0.00 -0.11 0.08 0.05 0.04 -0.02 34 1 0.05 -0.03 -0.01 0.22 -0.11 0.00 0.63 -0.33 -0.04 35 1 -0.00 -0.04 -0.09 -0.17 -0.11 0.24 0.19 0.16 -0.15 36 1 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.00 -0.02 38 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 40 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 41 1 0.00 0.00 -0.02 -0.05 0.03 0.02 0.03 0.07 -0.23 42 1 -0.06 0.04 0.01 0.07 -0.03 -0.06 -0.24 0.19 -0.05 43 1 -0.01 -0.00 0.02 -0.04 0.03 0.03 -0.03 0.06 -0.10 44 1 0.16 0.27 0.26 0.09 0.18 0.09 0.02 0.02 -0.18 45 1 -0.31 -0.04 0.06 -0.08 -0.11 -0.03 0.16 0.14 0.06 46 1 0.02 0.05 0.11 0.07 0.08 0.04 -0.05 -0.03 0.13 47 1 -0.02 0.04 0.10 -0.06 0.09 0.03 0.02 -0.02 -0.04 48 1 0.01 0.10 0.01 0.00 0.10 0.03 -0.14 0.04 -0.00 106 107 108 A A A Frequencies -- 1461.2111 1461.9224 1476.2586 Red. masses -- 3.3642 1.3482 1.0578 Frc consts -- 4.2321 1.6976 1.3583 IR Inten -- 42.2047 40.6025 7.4495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 5 7 -0.00 0.01 -0.00 0.01 -0.04 0.01 0.00 0.02 -0.01 6 7 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 7 7 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.01 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.03 -0.01 0.02 0.06 0.04 -0.05 -0.00 -0.00 0.00 13 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 17 6 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.04 0.04 -0.09 -0.01 0.01 -0.02 0.00 -0.00 0.00 19 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 6 0.14 -0.10 0.16 0.02 -0.02 0.03 -0.00 0.00 -0.00 22 6 -0.12 0.09 -0.14 -0.02 0.02 -0.03 -0.00 0.00 0.00 23 6 -0.05 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.12 -0.09 0.14 0.02 -0.02 0.03 0.00 -0.00 -0.00 25 6 -0.12 0.09 -0.12 -0.02 0.02 -0.02 -0.00 0.00 -0.00 26 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 27 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 0.02 -0.05 -0.01 -0.02 0.05 -0.00 -0.00 0.01 29 6 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 0.02 -0.01 0.00 -0.02 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 0.00 0.00 0.00 -0.02 0.01 33 1 0.01 0.00 0.00 -0.02 -0.00 0.00 0.02 0.01 -0.00 34 1 0.03 -0.01 -0.00 -0.12 0.05 -0.00 -0.00 0.01 0.01 35 1 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.07 0.09 36 1 -0.08 0.05 -0.05 -0.02 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.02 0.11 -0.46 -0.00 0.02 -0.08 0.00 -0.00 0.01 38 1 0.27 -0.11 -0.09 0.05 -0.02 -0.02 0.01 -0.00 0.00 39 1 -0.01 0.10 -0.44 -0.00 0.02 -0.08 0.00 -0.00 0.01 40 1 0.28 -0.12 -0.07 0.05 -0.02 -0.01 0.01 -0.00 0.00 41 1 0.01 -0.02 0.04 -0.02 0.03 -0.03 -0.00 0.01 -0.01 42 1 0.09 -0.07 0.01 -0.10 0.07 -0.01 -0.02 0.02 -0.00 43 1 0.02 -0.02 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 44 1 0.08 0.15 -0.23 -0.20 -0.36 0.60 0.01 0.01 -0.02 45 1 0.23 -0.07 -0.04 -0.58 0.18 0.10 -0.01 -0.03 -0.00 46 1 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.19 -0.29 -0.25 47 1 0.01 -0.01 0.02 -0.01 0.01 -0.00 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 -- 1478.9038 1481.2344 1494.2453 Red. masses -- 1.1072 2.9508 2.0790 Frc consts -- 1.4267 3.8145 2.7350 IR Inten -- 3.7982 7.6683 170.2741 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.04 -0.01 0.05 5 7 0.01 0.01 -0.01 0.05 0.22 -0.13 -0.00 -0.10 0.06 6 7 -0.00 -0.01 0.00 -0.03 -0.11 0.06 0.01 0.04 -0.02 7 7 -0.00 -0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 0.00 8 7 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.01 -0.01 0.02 0.11 -0.06 -0.01 -0.04 0.02 11 6 0.00 -0.01 0.00 0.03 -0.14 0.09 -0.01 0.06 -0.04 12 6 0.01 -0.00 -0.01 0.01 -0.08 0.01 0.02 0.02 -0.02 13 6 -0.00 0.00 -0.01 0.02 0.01 -0.06 0.02 0.06 -0.14 14 6 0.03 0.02 -0.03 -0.00 -0.01 0.02 -0.02 -0.02 0.01 15 6 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 16 6 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 18 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 26 6 -0.02 0.00 0.03 -0.05 0.01 0.07 -0.07 0.01 0.10 27 6 0.01 -0.01 0.00 0.04 -0.03 -0.00 0.04 -0.03 0.02 28 6 0.00 0.01 -0.03 0.00 0.03 -0.07 0.02 0.03 -0.09 29 6 -0.01 0.00 0.02 -0.04 0.01 0.04 -0.05 0.02 0.04 30 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.03 -0.02 -0.01 31 6 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.04 32 1 0.00 -0.02 0.01 0.05 -0.25 0.17 -0.02 0.09 -0.06 33 1 0.01 0.01 -0.00 0.21 0.12 -0.03 -0.08 -0.03 0.00 34 1 0.07 -0.04 -0.01 0.25 -0.14 -0.02 0.62 -0.33 -0.04 35 1 -0.06 -0.04 0.11 0.02 0.01 -0.04 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 -0.04 0.02 -0.00 41 1 0.00 -0.01 0.03 0.01 -0.03 0.06 0.05 -0.04 0.01 42 1 0.04 -0.03 0.01 0.10 -0.08 0.03 0.14 -0.11 0.02 43 1 -0.00 -0.01 0.02 -0.00 -0.02 0.06 0.02 -0.02 0.03 44 1 -0.02 -0.04 0.09 0.08 0.10 0.35 -0.14 -0.24 0.18 45 1 -0.09 0.03 0.02 -0.56 -0.10 0.08 -0.03 0.36 0.11 46 1 -0.34 -0.31 0.50 0.13 0.12 -0.14 0.04 0.01 -0.12 47 1 0.25 -0.36 -0.07 -0.10 0.14 -0.01 -0.02 0.06 0.13 48 1 -0.40 0.34 0.06 0.09 -0.12 -0.03 0.16 -0.01 0.00 112 113 114 A A A Frequencies -- 1512.7720 1530.5473 1548.9390 Red. masses -- 3.6169 3.4741 8.2938 Frc consts -- 4.8768 4.7950 11.7240 IR Inten -- 7.0773 275.9610 33.7227 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 -0.01 0.00 0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.28 0.19 -0.25 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 11 6 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.03 0.03 -0.03 0.03 0.01 -0.01 0.04 14 6 0.00 -0.01 0.04 0.00 0.00 -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 0.01 -0.07 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.15 -0.07 -0.07 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.05 0.07 -0.09 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.18 -0.09 -0.08 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.13 -0.07 -0.00 0.02 -0.01 0.01 -0.14 0.09 0.00 35 1 0.01 -0.00 0.05 -0.06 -0.05 0.04 0.07 0.06 -0.37 36 1 0.14 -0.13 0.23 -0.00 0.00 -0.00 -0.02 -0.03 0.09 37 1 0.11 -0.11 0.23 -0.00 0.00 -0.00 -0.01 0.01 -0.07 38 1 0.36 -0.19 0.09 -0.00 0.00 -0.00 0.09 -0.04 -0.03 39 1 0.17 -0.15 0.29 -0.00 0.00 -0.00 0.10 -0.08 0.15 40 1 0.42 -0.22 0.09 -0.01 0.00 -0.00 0.16 -0.10 0.06 41 1 0.01 -0.00 -0.01 0.27 0.00 -0.43 -0.00 -0.00 -0.00 42 1 0.02 -0.01 0.00 0.30 -0.14 -0.15 0.00 -0.00 -0.01 43 1 0.01 -0.00 -0.01 0.30 0.01 -0.52 0.01 -0.00 -0.01 44 1 -0.02 -0.03 0.01 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 0.04 -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 -- 1555.2815 1570.2523 1615.5656 Red. masses -- 4.2077 3.9875 7.2245 Frc consts -- 5.9967 5.7928 11.1099 IR Inten -- 80.7758 18.2429 0.2484 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.11 -0.09 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.01 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.14 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 -0.03 9 7 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.04 0.25 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.22 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.05 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.15 0.05 0.00 -0.06 0.02 0.02 18 6 0.00 -0.00 -0.00 0.25 -0.12 0.09 0.13 -0.03 -0.05 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 0.00 -0.00 -0.15 0.11 -0.16 -0.28 0.06 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.02 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.07 -0.01 -0.22 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.08 -0.07 0.22 -0.05 -0.26 24 6 0.00 0.00 -0.00 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.03 0.22 -0.08 -0.11 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.10 -0.49 0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.19 -0.47 0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 -0.06 36 1 -0.00 -0.00 0.00 0.14 -0.10 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.00 -0.18 0.17 -0.42 0.22 -0.14 0.18 38 1 0.00 -0.00 -0.00 -0.35 0.19 -0.12 0.24 -0.16 0.19 39 1 0.00 -0.00 0.00 -0.10 0.13 -0.35 -0.20 0.14 -0.21 40 1 0.00 -0.00 0.00 -0.26 0.15 -0.11 -0.20 0.14 -0.21 41 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.09 0.13 -0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 45 1 0.11 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 -- 1657.4524 1672.1747 1685.9538 Red. masses -- 7.5852 6.0950 8.1975 Frc consts -- 12.2773 10.0413 13.7285 IR Inten -- 14.5868 149.7494 5.3388 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 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.15 -0.13 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.23 0.14 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.12 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.24 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.29 0.19 0.04 0.00 0.00 -0.00 0.01 0.10 -0.24 27 6 0.19 -0.07 -0.13 -0.00 -0.00 0.00 -0.12 -0.07 0.35 28 6 -0.26 0.18 -0.02 -0.00 0.00 -0.00 -0.04 0.16 -0.33 29 6 0.37 -0.23 -0.04 -0.00 -0.00 0.00 0.01 -0.07 0.15 30 6 -0.20 0.09 0.10 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 0.09 -0.04 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.02 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.14 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.01 -0.08 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.03 -0.09 0.28 0.00 0.00 -0.00 0.27 -0.05 -0.30 42 1 -0.42 0.26 0.06 -0.00 -0.00 0.00 -0.05 -0.04 0.18 43 1 -0.05 0.12 -0.20 -0.00 0.00 0.00 -0.24 0.06 0.27 44 1 0.01 0.02 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.03 45 1 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.02 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 48 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2314.2263 3061.0712 3096.2442 Red. masses -- 12.6690 1.0359 1.0605 Frc consts -- 39.9764 5.7189 5.9901 IR Inten -- 241.1517 40.7705 34.3113 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.37 0.26 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.06 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.52 -0.36 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.54 0.30 -0.04 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.11 -0.28 0.72 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.11 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.48 0.30 -0.08 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.17 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3107.4082 3160.6539 3168.5042 Red. masses -- 1.0842 1.1029 1.1031 Frc consts -- 6.1680 6.4912 6.5248 IR Inten -- 6.8477 36.5464 19.5602 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 0.04 0.05 -0.06 -0.08 0.03 -0.03 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.76 -0.59 0.24 0.01 -0.01 0.00 0.09 -0.07 0.03 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.07 0.04 -0.00 45 1 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.06 46 1 -0.07 0.05 -0.02 0.06 -0.03 0.00 0.64 -0.48 0.16 47 1 -0.04 -0.03 0.01 -0.58 -0.36 0.09 0.36 0.24 -0.07 48 1 0.01 0.02 -0.05 -0.02 -0.20 0.69 -0.03 -0.09 0.32 127 128 129 A A A Frequencies -- 3171.9183 3200.2325 3208.2402 Red. masses -- 1.1051 1.0876 1.0884 Frc consts -- 6.5509 6.5627 6.6005 IR Inten -- 8.7664 11.3280 5.1354 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 0.05 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.73 -0.29 -0.30 -0.06 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.50 0.01 0.00 -0.04 39 1 0.00 -0.00 -0.00 0.06 -0.02 -0.02 0.73 -0.28 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.12 -0.06 0.51 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.68 -0.38 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.08 -0.21 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.07 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3217.5414 3218.9782 3224.2974 Red. masses -- 1.0960 1.0888 1.0953 Frc consts -- 6.6853 6.6473 6.7089 IR Inten -- 19.2024 5.8829 6.0319 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 0.02 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.07 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.04 -0.04 0.03 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.45 0.18 0.18 -0.00 0.00 0.00 0.07 -0.03 -0.03 38 1 -0.19 -0.09 0.81 -0.00 -0.00 0.00 0.03 0.01 -0.11 39 1 -0.06 0.02 0.02 -0.00 0.00 0.00 -0.46 0.18 0.18 40 1 -0.03 -0.01 0.11 -0.00 -0.00 0.00 -0.19 -0.09 0.81 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.06 -0.21 0.60 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.53 0.48 -0.27 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3232.5294 3249.6739 3251.2434 Red. masses -- 1.0972 1.0945 1.0909 Frc consts -- 6.7547 6.8099 6.7939 IR Inten -- 4.3121 16.2890 6.7841 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.04 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.84 0.11 0.09 0.01 0.00 0.00 33 1 0.00 -0.00 0.00 0.44 -0.18 0.18 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.69 -0.62 0.37 42 1 -0.08 -0.25 0.72 0.00 0.00 -0.00 -0.00 -0.01 0.02 43 1 0.44 -0.40 0.22 -0.00 0.00 -0.00 -0.02 0.01 -0.01 44 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3254.2877 3276.2621 3642.5080 Red. masses -- 1.0997 1.0949 1.0668 Frc consts -- 6.8618 6.9244 8.3391 IR Inten -- 1.5369 3.5788 570.8564 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.05 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.07 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.51 -0.07 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.74 -0.30 0.31 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.47 0.87 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.51 -0.12 0.85 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7461.95791******************** X 0.04910 0.98709 -0.15245 Y -0.54026 0.15463 0.82717 Z 0.84006 0.04175 0.54088 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): 0.24186 0.06969 0.06459 Zero-point vibrational energy 939901.7 (Joules/Mol) 224.64191 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.49 37.03 40.30 43.82 48.71 (Kelvin) 62.16 87.28 112.18 114.34 138.98 156.80 199.46 214.48 229.12 256.54 276.79 297.85 316.13 335.85 370.93 400.90 407.38 418.41 433.01 459.44 492.34 554.28 566.03 585.39 590.99 609.41 638.21 668.07 673.99 687.13 764.89 780.28 800.98 819.80 821.39 827.35 838.33 894.69 918.41 935.44 953.10 967.45 999.17 1002.94 1025.33 1038.12 1047.33 1095.87 1103.49 1120.32 1129.11 1136.22 1179.33 1199.77 1212.00 1233.31 1254.22 1259.25 1264.02 1291.95 1334.74 1340.07 1357.90 1388.60 1393.79 1408.93 1436.79 1457.96 1480.64 1490.98 1493.81 1533.07 1554.85 1599.68 1614.83 1628.38 1646.45 1673.29 1682.99 1703.03 1728.24 1744.35 1763.47 1774.85 1782.85 1793.67 1819.82 1876.25 1883.67 1898.05 1901.18 1942.08 1946.30 1975.37 1982.48 2001.16 2005.61 2016.63 2022.28 2076.14 2102.36 2103.38 2124.01 2127.81 2131.17 2149.89 2176.54 2202.12 2228.58 2237.70 2259.24 2324.44 2384.70 2405.89 2425.71 3329.66 4404.20 4454.80 4470.87 4547.48 4558.77 4563.68 4604.42 4615.94 4629.32 4631.39 4639.04 4650.89 4675.56 4677.81 4682.19 4713.81 5240.76 Zero-point correction= 0.357990 (Hartree/Particle) Thermal correction to Energy= 0.384483 Thermal correction to Enthalpy= 0.385427 Thermal correction to Gibbs Free Energy= 0.297960 Sum of electronic and zero-point Energies= -1794.929752 Sum of electronic and thermal Energies= -1794.903259 Sum of electronic and thermal Enthalpies= -1794.902315 Sum of electronic and thermal Free Energies= -1794.989782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.267 101.847 184.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.489 95.885 103.042 Vibration 1 0.593 1.986 7.214 Vibration 2 0.593 1.985 6.133 Vibration 3 0.593 1.984 5.965 Vibration 4 0.594 1.984 5.800 Vibration 5 0.594 1.983 5.590 Vibration 6 0.595 1.980 5.107 Vibration 7 0.597 1.973 4.436 Vibration 8 0.599 1.964 3.941 Vibration 9 0.600 1.963 3.904 Vibration 10 0.603 1.952 3.522 Vibration 11 0.606 1.942 3.287 Vibration 12 0.614 1.915 2.823 Vibration 13 0.618 1.904 2.684 Vibration 14 0.621 1.892 2.559 Vibration 15 0.629 1.869 2.346 Vibration 16 0.634 1.850 2.205 Vibration 17 0.641 1.830 2.070 Vibration 18 0.647 1.811 1.961 Vibration 19 0.654 1.790 1.852 Vibration 20 0.667 1.750 1.677 Vibration 21 0.679 1.713 1.542 Vibration 22 0.682 1.705 1.515 Vibration 23 0.687 1.691 1.469 Vibration 24 0.693 1.672 1.412 Vibration 25 0.705 1.637 1.314 Vibration 26 0.721 1.591 1.202 Vibration 27 0.754 1.502 1.019 Vibration 28 0.761 1.484 0.987 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.447 0.924 Vibration 31 0.786 1.419 0.880 Vibration 32 0.803 1.375 0.815 Vibration 33 0.822 1.329 0.754 Vibration 34 0.826 1.320 0.742 Vibration 35 0.834 1.300 0.717 Vibration 36 0.887 1.180 0.584 Vibration 37 0.897 1.157 0.560 Vibration 38 0.912 1.125 0.530 Vibration 39 0.926 1.097 0.505 Vibration 40 0.927 1.094 0.503 Vibration 41 0.931 1.085 0.495 Vibration 42 0.939 1.069 0.480 Q Log10(Q) Ln(Q) Total Bot 0.886866-137 -137.052142 -315.574219 Total V=0 0.408817D+28 27.611529 63.577894 Vib (Bot) 0.938662-153 -153.027491 -352.358820 Vib (Bot) 1 0.138716D+02 1.142126 2.629842 Vib (Bot) 2 0.804564D+01 0.905561 2.085130 Vib (Bot) 3 0.739189D+01 0.868756 2.000384 Vib (Bot) 4 0.679858D+01 0.832418 1.916714 Vib (Bot) 5 0.611436D+01 0.786351 1.810641 Vib (Bot) 6 0.478802D+01 0.680156 1.566117 Vib (Bot) 7 0.340391D+01 0.531979 1.224926 Vib (Bot) 8 0.264213D+01 0.421954 0.971584 Vib (Bot) 9 0.259166D+01 0.413578 0.952299 Vib (Bot) 10 0.212597D+01 0.327557 0.754229 Vib (Bot) 11 0.187974D+01 0.274097 0.631132 Vib (Bot) 12 0.146726D+01 0.166507 0.383396 Vib (Bot) 13 0.136058D+01 0.133723 0.307908 Vib (Bot) 14 0.126980D+01 0.103736 0.238862 Vib (Bot) 15 0.112709D+01 0.051958 0.119639 Vib (Bot) 16 0.103942D+01 0.016791 0.038663 Vib (Bot) 17 0.960579D+00 -0.017467 -0.040219 Vib (Bot) 18 0.900344D+00 -0.045592 -0.104978 Vib (Bot) 19 0.842495D+00 -0.074433 -0.171388 Vib (Bot) 20 0.754202D+00 -0.122512 -0.282095 Vib (Bot) 21 0.690490D+00 -0.160843 -0.370354 Vib (Bot) 22 0.677886D+00 -0.168843 -0.388775 Vib (Bot) 23 0.657302D+00 -0.182235 -0.419612 Vib (Bot) 24 0.631563D+00 -0.199583 -0.459557 Vib (Bot) 25 0.588912D+00 -0.229949 -0.529478 Vib (Bot) 26 0.541876D+00 -0.266100 -0.612719 Vib (Bot) 27 0.467603D+00 -0.330123 -0.760136 Vib (Bot) 28 0.455229D+00 -0.341770 -0.786955 Vib (Bot) 29 0.435855D+00 -0.360658 -0.830446 Vib (Bot) 30 0.430476D+00 -0.366051 -0.842863 Vib (Bot) 31 0.413425D+00 -0.383603 -0.883278 Vib (Bot) 32 0.388607D+00 -0.410489 -0.945187 Vib (Bot) 33 0.364991D+00 -0.437718 -1.007884 Vib (Bot) 34 0.360545D+00 -0.443040 -1.020138 Vib (Bot) 35 0.350925D+00 -0.454786 -1.047183 Vib (Bot) 36 0.300374D+00 -0.522338 -1.202728 Vib (Bot) 37 0.291500D+00 -0.535362 -1.232716 Vib (Bot) 38 0.280072D+00 -0.552730 -1.272708 Vib (Bot) 39 0.270167D+00 -0.568368 -1.308717 Vib (Bot) 40 0.269346D+00 -0.569689 -1.311757 Vib (Bot) 41 0.266312D+00 -0.574609 -1.323087 Vib (Bot) 42 0.260825D+00 -0.583651 -1.343905 Vib (V=0) 0.432693D+12 11.636180 26.793294 Vib (V=0) 1 0.143806D+02 1.157777 2.665879 Vib (V=0) 2 0.856116D+01 0.932533 2.147236 Vib (V=0) 3 0.790878D+01 0.898110 2.067974 Vib (V=0) 4 0.731694D+01 0.864329 1.990192 Vib (V=0) 5 0.663477D+01 0.821826 1.892324 Vib (V=0) 6 0.531406D+01 0.725426 1.670356 Vib (V=0) 7 0.394044D+01 0.595545 1.371293 Vib (V=0) 8 0.318902D+01 0.503657 1.159714 Vib (V=0) 9 0.313945D+01 0.496854 1.144048 Vib (V=0) 10 0.268398D+01 0.428779 0.987300 Vib (V=0) 11 0.244510D+01 0.388297 0.894086 Vib (V=0) 12 0.205011D+01 0.311778 0.717895 Vib (V=0) 13 0.194954D+01 0.289932 0.667593 Vib (V=0) 14 0.186470D+01 0.270608 0.623099 Vib (V=0) 15 0.173302D+01 0.238803 0.549864 Vib (V=0) 16 0.165343D+01 0.218385 0.502850 Vib (V=0) 17 0.158292D+01 0.199458 0.459270 Vib (V=0) 18 0.152986D+01 0.184653 0.425179 Vib (V=0) 19 0.147969D+01 0.170172 0.391834 Vib (V=0) 20 0.140489D+01 0.147641 0.339957 Vib (V=0) 21 0.135251D+01 0.131141 0.301964 Vib (V=0) 22 0.134234D+01 0.127861 0.294411 Vib (V=0) 23 0.132586D+01 0.122498 0.282062 Vib (V=0) 24 0.130553D+01 0.115786 0.266606 Vib (V=0) 25 0.127254D+01 0.104671 0.241015 Vib (V=0) 26 0.123731D+01 0.092479 0.212941 Vib (V=0) 27 0.118458D+01 0.073565 0.169390 Vib (V=0) 28 0.117619D+01 0.070478 0.162281 Vib (V=0) 29 0.116330D+01 0.065692 0.151262 Vib (V=0) 30 0.115978D+01 0.064376 0.148230 Vib (V=0) 31 0.114878D+01 0.060238 0.138704 Vib (V=0) 32 0.113326D+01 0.054329 0.125097 Vib (V=0) 33 0.111905D+01 0.048848 0.112477 Vib (V=0) 34 0.111644D+01 0.047834 0.110141 Vib (V=0) 35 0.111086D+01 0.045659 0.105133 Vib (V=0) 36 0.108329D+01 0.034744 0.080000 Vib (V=0) 37 0.107877D+01 0.032928 0.075819 Vib (V=0) 38 0.107310D+01 0.030639 0.070549 Vib (V=0) 39 0.106832D+01 0.028702 0.066089 Vib (V=0) 40 0.106793D+01 0.028544 0.065725 Vib (V=0) 41 0.106650D+01 0.027961 0.064382 Vib (V=0) 42 0.106394D+01 0.026918 0.061980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263030D+08 7.420006 17.085195 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 0.000000211 0.000001692 2 9 -0.000001088 0.000000449 0.000001393 3 9 -0.000002942 0.000000291 -0.000001059 4 8 -0.000000561 0.000000004 -0.000000496 5 7 0.000000018 0.000000011 -0.000000184 6 7 0.000000194 -0.000000201 -0.000000894 7 7 -0.000000305 -0.000000069 -0.000000623 8 7 0.000000481 -0.000000044 0.000000337 9 7 0.000003291 -0.000001036 -0.000002072 10 6 0.000000029 -0.000000248 -0.000001102 11 6 -0.000000308 0.000000022 -0.000000009 12 6 0.000000048 0.000000060 0.000000324 13 6 -0.000000622 0.000000139 0.000000215 14 6 -0.000000606 0.000000248 0.000000911 15 6 -0.000001235 0.000000357 0.000000761 16 6 0.000000014 0.000000231 0.000000819 17 6 0.000001397 0.000000004 0.000001210 18 6 0.000001204 -0.000000182 0.000000777 19 6 0.000002734 -0.000000759 -0.000001797 20 6 0.000001676 -0.000000314 -0.000000081 21 6 0.000002276 -0.000000286 -0.000000187 22 6 0.000002533 -0.000000472 -0.000000368 23 6 0.000002545 -0.000000698 -0.000001141 24 6 0.000001640 -0.000000468 -0.000001563 25 6 0.000001067 -0.000000301 -0.000000674 26 6 -0.000001345 0.000000270 0.000000189 27 6 -0.000001821 0.000000221 -0.000000439 28 6 -0.000002509 0.000000344 -0.000000433 29 6 -0.000002697 0.000000481 0.000000150 30 6 -0.000002219 0.000000516 0.000000784 31 6 -0.000001574 0.000000424 0.000000784 32 1 0.000000078 -0.000000337 -0.000001709 33 1 -0.000000415 0.000000175 0.000000544 34 1 -0.000000143 -0.000000058 -0.000000436 35 1 -0.000000661 0.000000369 0.000001381 36 1 0.000001827 -0.000000007 0.000001553 37 1 0.000002589 -0.000000328 0.000000675 38 1 0.000003285 -0.000000630 -0.000000257 39 1 0.000001450 -0.000000615 -0.000001864 40 1 0.000000715 -0.000000306 -0.000000856 41 1 -0.000001687 0.000000112 -0.000000907 42 1 -0.000003222 0.000000567 0.000000123 43 1 -0.000002354 0.000000637 0.000001254 44 1 0.000000092 0.000000152 0.000000899 45 1 0.000000582 -0.000000054 0.000000214 46 1 -0.000001186 0.000000243 0.000000215 47 1 -0.000001205 0.000000435 0.000001194 48 1 -0.000001776 0.000000443 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000209 RMS 0.000000034 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 --- 0.00170 0.00219 0.00291 0.00312 0.00601 Eigenvalues --- 0.00692 0.00775 0.00904 0.01352 0.01448 Eigenvalues --- 0.01496 0.01556 0.01682 0.01721 0.01800 Eigenvalues --- 0.01813 0.01949 0.01989 0.02208 0.02267 Eigenvalues --- 0.02272 0.02344 0.02370 0.02483 0.02525 Eigenvalues --- 0.02606 0.02660 0.02793 0.02825 0.03292 Eigenvalues --- 0.03639 0.03844 0.03872 0.04215 0.04236 Eigenvalues --- 0.04381 0.04540 0.04651 0.04801 0.05102 Eigenvalues --- 0.05581 0.05697 0.06278 0.06701 0.07130 Eigenvalues --- 0.07751 0.07969 0.08109 0.08287 0.09365 Eigenvalues --- 0.10154 0.10759 0.10786 0.11219 0.11438 Eigenvalues --- 0.11490 0.11756 0.11768 0.11934 0.12219 Eigenvalues --- 0.12662 0.13269 0.14611 0.15327 0.15517 Eigenvalues --- 0.16282 0.17143 0.17251 0.17690 0.18124 Eigenvalues --- 0.18291 0.18729 0.19163 0.19323 0.19578 Eigenvalues --- 0.19639 0.20263 0.20795 0.21429 0.21771 Eigenvalues --- 0.22427 0.22690 0.23238 0.23261 0.24255 Eigenvalues --- 0.26379 0.27239 0.28145 0.28453 0.29698 Eigenvalues --- 0.30197 0.31045 0.31486 0.33347 0.34099 Eigenvalues --- 0.34391 0.34728 0.34768 0.34825 0.34955 Eigenvalues --- 0.35006 0.35185 0.35275 0.36129 0.36277 Eigenvalues --- 0.36339 0.36654 0.36693 0.36862 0.37060 Eigenvalues --- 0.37080 0.37166 0.37606 0.37888 0.38433 Eigenvalues --- 0.38634 0.40631 0.41169 0.41477 0.41598 Eigenvalues --- 0.43249 0.43960 0.44838 0.46359 0.46979 Eigenvalues --- 0.47268 0.47813 0.48109 0.48246 0.48609 Eigenvalues --- 0.48902 0.51852 0.52532 0.52663 0.53617 Eigenvalues --- 0.57011 0.60571 1.20277 Angle between quadratic step and forces= 57.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29310 -0.00000 0.00000 -0.00000 -0.00000 3.29310 R2 3.23612 0.00000 0.00000 0.00000 0.00000 3.23612 R3 2.57152 -0.00000 0.00000 -0.00000 -0.00000 2.57152 R4 2.54687 0.00000 0.00000 0.00000 0.00000 2.54687 R5 2.66465 0.00000 0.00000 0.00000 0.00000 2.66465 R6 1.84064 0.00000 0.00000 0.00000 0.00000 1.84064 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.55015 -0.00000 0.00000 -0.00000 -0.00000 2.55015 R9 2.73217 -0.00000 0.00000 0.00000 0.00000 2.73217 R10 2.50716 -0.00000 0.00000 -0.00000 -0.00000 2.50716 R11 2.56876 0.00000 0.00000 0.00000 0.00000 2.56876 R12 2.50008 -0.00000 0.00000 0.00000 0.00000 2.50008 R13 2.47020 0.00000 0.00000 0.00000 0.00000 2.47020 R14 2.60586 0.00000 0.00000 0.00000 0.00000 2.60586 R15 2.20950 0.00000 0.00000 0.00000 0.00000 2.20950 R16 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R17 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R18 2.93207 -0.00000 0.00000 -0.00000 -0.00000 2.93207 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.87130 -0.00000 0.00000 -0.00000 -0.00000 2.87130 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83511 -0.00000 0.00000 -0.00000 -0.00000 2.83511 R25 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 R26 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R27 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59906 -0.00000 0.00000 -0.00000 -0.00000 2.59906 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76594 -0.00000 0.00000 -0.00000 -0.00000 2.76594 R32 2.69066 0.00000 0.00000 0.00000 0.00000 2.69066 R33 2.65364 -0.00000 0.00000 -0.00000 -0.00000 2.65364 R34 2.65238 -0.00000 0.00000 -0.00000 -0.00000 2.65238 R35 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R36 2.05123 -0.00000 0.00000 -0.00000 -0.00000 2.05123 R37 2.65414 0.00000 0.00000 0.00000 0.00000 2.65414 R38 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R39 2.65162 0.00000 0.00000 0.00000 0.00000 2.65162 R40 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63643 -0.00000 0.00000 0.00000 0.00000 2.63643 R45 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62034 -0.00000 0.00000 -0.00000 -0.00000 2.62034 R48 2.62840 -0.00000 0.00000 -0.00000 -0.00000 2.62840 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61744 R51 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 A1 1.55982 0.00000 0.00000 0.00000 0.00000 1.55982 A2 1.85504 0.00000 0.00000 -0.00000 -0.00000 1.85504 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12269 -0.00000 0.00000 -0.00000 -0.00000 2.12269 A5 2.23892 -0.00000 0.00000 0.00000 0.00000 2.23892 A6 1.77480 -0.00000 0.00000 0.00000 0.00000 1.77480 A7 1.77894 0.00000 0.00000 0.00000 0.00000 1.77894 A8 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A9 2.02316 -0.00000 0.00000 -0.00000 -0.00000 2.02316 A10 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A11 2.14650 0.00000 0.00000 -0.00000 -0.00000 2.14650 A12 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A13 2.13573 0.00000 0.00000 0.00000 0.00000 2.13573 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96958 -0.00000 0.00000 -0.00000 -0.00000 1.96958 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.88690 -0.00000 0.00000 -0.00000 -0.00000 1.88690 A18 1.93295 0.00000 0.00000 0.00000 0.00000 1.93295 A19 1.90469 0.00000 0.00000 -0.00000 -0.00000 1.90469 A20 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A21 1.91673 -0.00000 0.00000 -0.00000 -0.00000 1.91673 A22 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A23 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A24 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A25 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A28 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A31 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A32 1.88886 -0.00000 0.00000 0.00000 0.00000 1.88886 A33 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A34 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A35 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A36 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A37 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A38 1.88884 -0.00000 0.00000 -0.00000 -0.00000 1.88884 A39 1.98728 -0.00000 0.00000 -0.00000 -0.00000 1.98728 A40 2.14079 0.00000 0.00000 0.00000 0.00000 2.14079 A41 2.15511 0.00000 0.00000 -0.00000 -0.00000 2.15511 A42 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A43 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A44 2.24900 -0.00000 0.00000 -0.00000 -0.00000 2.24899 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11567 -0.00000 0.00000 -0.00000 -0.00000 2.11567 A49 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A50 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A51 2.11130 0.00000 0.00000 0.00000 0.00000 2.11130 A52 2.09689 0.00000 0.00000 0.00000 0.00000 2.09690 A53 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A54 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A55 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A56 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A57 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.08881 -0.00000 0.00000 -0.00000 -0.00000 2.08881 A60 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A61 2.09034 -0.00000 0.00000 -0.00000 -0.00000 2.09034 A62 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A63 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A64 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A65 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A66 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A67 2.13531 -0.00000 0.00000 -0.00000 -0.00000 2.13531 A68 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08971 0.00000 0.00000 -0.00000 -0.00000 2.08971 A71 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A72 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.13906 0.00000 0.00000 0.00000 0.00000 2.13906 A75 2.06201 0.00000 0.00000 -0.00000 -0.00000 2.06201 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.12033 -0.00000 0.00000 -0.00000 -0.00000 2.12033 A78 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A79 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A80 2.08313 -0.00000 0.00000 -0.00000 -0.00000 2.08313 A81 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A82 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 A83 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A84 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 A85 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D3 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D4 -3.12137 -0.00000 0.00000 0.00000 0.00000 -3.12137 D5 1.22769 0.00000 0.00000 -0.00000 -0.00000 1.22769 D6 -0.86966 -0.00000 0.00000 -0.00000 -0.00000 -0.86966 D7 -2.96464 -0.00000 0.00000 -0.00000 -0.00000 -2.96464 D8 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D9 3.04144 0.00000 0.00000 0.00000 0.00000 3.04144 D10 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D11 -3.13666 -0.00000 0.00000 0.00000 0.00000 -3.13666 D12 -3.03444 0.00000 0.00000 -0.00000 -0.00000 -3.03444 D13 0.12475 0.00000 0.00000 0.00000 0.00000 0.12475 D14 -1.34644 0.00000 0.00000 0.00000 0.00000 -1.34644 D15 2.80025 0.00000 0.00000 0.00000 0.00000 2.80026 D16 0.76184 -0.00000 0.00000 0.00000 0.00000 0.76184 D17 1.66265 0.00000 0.00000 0.00000 0.00000 1.66265 D18 -0.47384 0.00000 0.00000 0.00000 0.00000 -0.47384 D19 -2.51226 -0.00000 0.00000 0.00000 0.00000 -2.51226 D20 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D21 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D23 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D24 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D25 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D26 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D27 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D29 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D30 1.22392 -0.00000 0.00000 0.00000 0.00000 1.22392 D31 -2.94723 0.00000 0.00000 0.00000 0.00000 -2.94723 D32 -0.82820 -0.00000 0.00000 0.00000 0.00000 -0.82820 D33 -2.95486 -0.00000 0.00000 0.00000 0.00000 -2.95486 D34 -0.84282 0.00000 0.00000 0.00000 0.00000 -0.84282 D35 1.27620 -0.00000 0.00000 0.00000 0.00000 1.27620 D36 -0.87419 -0.00000 0.00000 0.00000 0.00000 -0.87419 D37 1.23785 0.00000 0.00000 0.00000 0.00000 1.23785 D38 -2.92631 0.00000 0.00000 0.00000 0.00000 -2.92631 D39 -0.99412 0.00000 0.00000 0.00000 0.00000 -0.99412 D40 1.14535 0.00000 0.00000 0.00000 0.00000 1.14535 D41 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07998 D42 -3.10029 -0.00000 0.00000 0.00000 0.00000 -3.10029 D43 -0.96082 0.00000 0.00000 0.00000 0.00000 -0.96082 D44 1.09704 0.00000 0.00000 0.00000 0.00000 1.09704 D45 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D46 -3.08047 0.00000 0.00000 0.00000 0.00000 -3.08047 D47 -1.02261 0.00000 0.00000 0.00000 0.00000 -1.02261 D48 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D49 -3.09698 0.00000 0.00000 0.00000 0.00000 -3.09698 D50 2.10353 -0.00000 0.00000 0.00000 0.00000 2.10353 D51 -1.01309 -0.00000 0.00000 0.00000 0.00000 -1.01309 D52 -2.07521 0.00000 0.00000 0.00000 0.00000 -2.07521 D53 1.09135 0.00000 0.00000 0.00000 0.00000 1.09135 D54 1.02149 0.00000 0.00000 0.00000 0.00000 1.02149 D55 3.11812 0.00000 0.00000 0.00000 0.00000 3.11812 D56 -1.07069 0.00000 0.00000 0.00000 0.00000 -1.07069 D57 -1.11889 -0.00000 0.00000 -0.00000 -0.00000 -1.11889 D58 0.97774 -0.00000 0.00000 -0.00000 -0.00000 0.97774 D59 3.07212 -0.00000 0.00000 0.00000 0.00000 3.07212 D60 3.09225 -0.00000 0.00000 -0.00000 -0.00000 3.09225 D61 -1.09430 -0.00000 0.00000 -0.00000 -0.00000 -1.09430 D62 1.00008 0.00000 0.00000 -0.00000 -0.00000 1.00008 D63 2.27985 0.00000 0.00000 -0.00000 -0.00000 2.27985 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85403 -0.00000 0.00000 -0.00000 -0.00000 -1.85403 D66 1.28247 -0.00000 0.00000 -0.00000 -0.00000 1.28247 D67 0.22772 -0.00000 0.00000 -0.00000 -0.00000 0.22772 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 3.11587 -0.00000 0.00000 -0.00000 -0.00000 3.11587 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00583 0.00000 0.00000 -0.00000 -0.00000 3.00583 D74 -0.13607 -0.00000 0.00000 -0.00000 -0.00000 -0.13607 D75 -0.14396 -0.00000 0.00000 -0.00000 -0.00000 -0.14396 D76 2.99733 -0.00000 0.00000 -0.00000 -0.00000 2.99733 D77 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D78 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01592 D79 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D80 3.12597 0.00000 0.00000 -0.00000 -0.00000 3.12597 D81 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D82 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D83 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00286 D84 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D88 0.00868 -0.00000 0.00000 0.00000 0.00000 0.00868 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D91 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D92 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D101 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D102 0.01431 -0.00000 0.00000 -0.00000 -0.00000 0.01431 D103 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D104 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D105 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.10920 0.00000 0.00000 -0.00000 -0.00000 -3.10920 D108 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D113 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D114 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D115 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D116 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D117 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D118 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D119 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 3.11459 -0.00000 0.00000 0.00000 0.00000 3.11459 D122 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D123 -0.02170 -0.00000 0.00000 0.00000 0.00000 -0.02170 D124 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13723 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.896554D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7426 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3608 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3477 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4101 -DE/DX = 0.0 ! ! R6 R(4,34) 0.974 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3587 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3495 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4458 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.323 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3072 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1692 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.092 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0926 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5638 -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) 1.5003 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0945 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4637 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4238 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4042 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4036 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4045 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4032 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3712 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2858 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7407 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6213 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2809 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6888 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.926 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9655 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9183 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0938 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9852 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7216 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3683 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9013 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8486 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5034 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1114 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7498 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1304 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3666 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8205 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3692 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8399 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9777 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4395 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3805 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1791 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3062 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6909 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2156 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1359 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2236 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3148 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7251 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6592 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5055 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3349 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2224 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8625 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6583 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4787 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7048 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.43 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8579 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0938 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6694 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2354 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2188 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1474 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6338 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9687 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1432 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8849 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8841 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3397 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7755 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1097 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2103 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6799 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9034 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7675 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.329 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9295 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2049 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8646 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6498 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.344 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9916 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8776 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7317 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3905 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5638 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8771 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5591 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1447 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3686 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4861 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1649 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.48 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3543 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0097 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7131 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2607 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9694 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0197 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0089 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7429 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2648 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8411 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.3416 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.8276 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.8611 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5879 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2619 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7251 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7173 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8603 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1475 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.1455 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.4428 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.6502 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.2626 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.1492 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.9418 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2898 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1383 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1214 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5377 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5001 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4356 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2817 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9868 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.497 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9181 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.1254 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.8638 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.4526 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.301 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.2902 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.121 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.0875 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.9233 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.6655 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.9587 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.6238 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.4697 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6333 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.0508 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.8557 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.9196 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.4979 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5914 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.1253 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.4439 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.5231 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.046 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.9009 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.53 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5269 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6552 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3459 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1078 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0204 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0194 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1729 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6989 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3001 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6258 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6659 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2282 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4801 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0475 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2442 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4836 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9635 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5264 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0265 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2215 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.796 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2482 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7343 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7388 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9121 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.244 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1051 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.819 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1675 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.164 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8155 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1586 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8546 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1986 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4975 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9103 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0099 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2126 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6878 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9888 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1198 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0886 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.98 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0002 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6494 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8906 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2414 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9887 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8201 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3453 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4635 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4744 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9628 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1442 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3442 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.967 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0703 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2255 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7372 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7355 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0137 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.227 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9489 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2324 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4571 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.951 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2616 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4528 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0539 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2433 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.75 -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 0.425370D+01 0.108118D+02 0.360644D+02 x -0.415421D+01 -0.105590D+02 -0.352209D+02 y 0.319028D+00 0.810888D+00 0.270483D+01 z -0.857159D+00 -0.217868D+01 -0.726730D+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 0.372680D+03 0.552255D+02 0.614466D+02 aniso 0.291865D+03 0.432500D+02 0.481221D+02 xx 0.407050D+03 0.603186D+02 0.671135D+02 yx -0.871521D+02 -0.129146D+02 -0.143694D+02 yy 0.278503D+03 0.412699D+02 0.459189D+02 zx 0.371960D+02 0.551188D+01 0.613279D+01 zy -0.112260D+03 -0.166352D+02 -0.185092D+02 zz 0.432487D+03 0.640880D+02 0.713075D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.62307197 -15.89391810 3.91910503 9 -4.97153186 -20.80561762 3.72755634 9 2.11537866 -17.83253539 -3.06584750 8 -6.82465439 -16.42078583 -2.70647713 7 -7.41313968 -22.05931118 -2.29649440 7 -7.59293667 -21.82165804 -4.84679579 7 -5.21121643 -25.24784839 -3.79655469 7 -11.38957472 -14.61470292 -0.59421874 7 -20.48334669 -9.57458189 -10.59132794 6 -6.24601890 -23.78351609 -5.63596877 6 -5.98103644 -24.08891618 -1.71937751 6 -8.42478207 -20.16583722 -0.60649837 6 -6.72625635 -17.78324969 -0.41859871 6 -7.67213578 -16.10289350 1.82074318 6 -6.13006343 -13.67003885 2.02321997 6 -10.42293858 -15.49548241 1.50142691 6 -14.94041528 -14.80162836 1.94191311 6 -13.95690504 -14.21680356 -0.39171179 6 -19.37326684 -10.36725860 -8.85314415 6 -15.36545290 -13.23496318 -2.56021146 6 -18.01512881 -13.09332019 -2.52931836 6 -19.33610765 -12.15414796 -4.58058125 6 -18.02265131 -11.33208357 -6.73546187 6 -15.37523206 -11.47026525 -6.79166426 6 -14.07371307 -12.41116664 -4.72535980 6 -3.98469710 -18.53550206 -0.01568689 6 -2.12564458 -17.81780654 -1.74347578 6 0.36071725 -18.55452324 -1.36688887 6 1.10691646 -20.00304797 0.68522108 6 -0.72922501 -20.74103964 2.41508509 6 -3.21106741 -20.00186287 2.03420507 1 -6.02029246 -24.17565878 -7.62891540 1 -5.59288139 -24.64153768 0.21025474 1 -8.50950641 -15.68524537 -2.79716388 1 -7.44876941 -17.19425300 3.56347266 1 -16.86461060 -14.62577784 2.60171492 1 -19.06234542 -13.74320514 -0.88964317 1 -21.38315580 -12.05758380 -4.53771033 1 -14.35799026 -10.83548668 -8.45443983 1 -12.02690013 -12.50741735 -4.76588534 1 -2.63607613 -16.69299279 -3.37418680 1 3.06940299 -20.54242535 0.91294221 1 -0.26221313 -21.88794024 4.04680224 1 -8.65612663 -21.04661591 1.24518286 1 -10.28893441 -19.61471024 -1.30223712 1 -6.25116721 -12.59614297 0.26409049 1 -6.83090841 -12.48695453 3.56259744 1 -4.14222912 -14.09555749 2.38918656 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.425370D+01 0.108118D+02 0.360644D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.425370D+01 0.108118D+02 0.360644D+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 0.372680D+03 0.552255D+02 0.614466D+02 aniso 0.291865D+03 0.432500D+02 0.481221D+02 xx 0.427029D+03 0.632792D+02 0.704076D+02 yx -0.790959D+02 -0.117208D+02 -0.130412D+02 yy 0.252851D+03 0.374686D+02 0.416894D+02 zx 0.517917D+02 0.767473D+01 0.853929D+01 zy -0.930390D+02 -0.137870D+02 -0.153401D+02 zz 0.438160D+03 0.649286D+02 0.722428D+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,-2.8899856549,8.11965271 02,6.7365005569\F,-1.7976747409,10.9458762161,2.9975447928\F,2.3905107 046,9.338955658,-0.0585620405\O,1.1837868114,8.3212495904,4.4672988431 \N,1.0895929827,11.2883471056,4.9514936256\N,2.3803050929,11.056157967 1,5.3069293703\N,2.2079398745,12.9792470556,4.1000439253\N,-0.46417677 52,7.3065561426,6.529532347\N,3.5475072656,3.9617969478,12.0951937479\ C,2.9984024076,12.1015981323,4.7728572603\C,1.0130714446,12.4264433304 ,4.2303935502\C,0.0447384033,10.3254927602,5.218951065\C,0.0560992134, 9.1328353091,4.2265551204\C,-1.2586069291,8.3061541352,4.4099056128\C, -1.2734720094,7.0825524425,3.4948153828\C,-1.4133226861,7.8848182953,5 .8414642004\C,-2.1562573368,7.3911162865,8.1015889233\C,-0.8617932795, 7.0221990893,7.8189434088\C,2.7959069473,4.4840957501,11.3676147604\C, 0.0735258649,6.3735609004,8.7391494475\C,-0.2361186896,6.2147065423,10 .0995869666\C,0.649543671,5.5960195116,10.9637293169\C,1.8799802687,5. 1198862095,10.4820917149\C,2.2023467842,5.2758402151,9.1253818903\C,1. 3068434244,5.8954072021,8.2697610786\C,0.1712766884,9.6334785946,2.796 6079829\C,1.2438897523,9.2468675351,1.9916058514\C,1.3443258497,9.7300 508644,0.6957353645\C,0.411942198,10.598505296,0.1487643174\C,-0.65858 86905,10.9966277867,0.9425102501\C,-0.7563923455,10.5121241471,2.23640 52513\H,4.0656374784,12.2363247673,4.8842809619\H,0.0760162761,12.8066 144581,3.8459632394\H,1.0230891679,7.875888952,5.3185088326\H,-2.09967 15993,8.9573446174,4.1519499148\H,-2.712867474,7.2626087586,9.01867720 42\H,-1.1768016026,6.5882940931,10.4917366659\H,0.4009167125,5.4808239 96,12.0132404845\H,3.1521847115,4.9083254023,8.7517860143\H,1.55422251 71,6.0105231217,7.2201089307\H,1.994661973,8.5732419635,2.3846442154\H ,0.5257853837,10.9549418771,-0.8683251668\H,-1.4139059496,11.680525737 9,0.5726804916\H,-0.9090399058,10.8554257525,5.1760145745\H,0.18311720 9,9.9474650548,6.2346616423\H,-0.4122104353,6.4432080934,3.7023636407\ H,-2.1836585613,6.4979085455,3.6459078246\H,-1.2319814132,7.3853240792 ,2.4453656443\\Version=ES64L-G16RevA.03\HF=-1795.2877421\RMSD=3.140e-0 9\RMSF=1.138e-06\ZeroPoint=0.3579897\Thermal=0.3844831\Dipole=-4.15421 28,0.3190277,-0.857159\DipoleDeriv=-0.2900509,0.0459876,0.2690161,0.27 28288,0.0401544,0.084625,-0.2264215,0.2597338,-0.2766791,-0.9007491,0. 286839,0.535367,0.322687,-0.3631543,-0.1490153,0.453938,-0.132545,-0.7 035362,-1.0016224,0.2968113,0.71173,0.3242894,-0.2886143,-0.236854,0.5 881458,-0.1715739,-0.7442995,-0.8683966,0.1324191,-0.0057921,0.0292614 ,-1.0123413,0.2233773,-0.0691791,0.1726321,-0.8317546,-0.3712538,-0.36 73136,0.2023511,-0.2704552,-0.3433194,-0.0090295,0.1268794,0.0399086,- 0.1766771,-0.0856402,0.3125301,-0.1273346,0.0129386,-0.4726443,0.14139 04,-0.0082897,0.2003207,-0.3572138,-0.7775882,-0.3013479,-0.0063335,-0 .1115766,-0.653547,0.1192255,0.006241,0.1235277,-0.4155827,-1.0461515, 0.167414,0.0758459,0.2529156,-0.5128858,0.2442984,-0.054866,0.1797444, -0.623856,-0.6697913,0.1836146,-0.2743942,0.1774103,-0.5547853,0.18285 43,-0.2670268,0.1839642,-0.6545842,0.531037,-0.0820506,0.1282081,-0.12 05025,0.201255,-0.169022,0.1705662,-0.1116026,0.1585291,0.3663821,0.20 63631,-0.0332051,0.3370796,0.6044157,-0.1341601,-0.1570194,-0.2872141, 0.1653667,0.420007,0.2733824,-0.12542,0.2247348,0.3458741,0.0292671,-0 .0593405,-0.1464956,0.1709393,0.5920293,-0.1444223,0.0151693,-0.018361 5,0.8758771,-0.2304135,0.153047,-0.0083991,0.5414468,-0.0122064,0.0627 079,0.0865573,-0.0784408,0.080869,-0.1224954,0.0047703,-0.0050568,-0.0 380114,0.0606108,-0.1179098,0.039668,-0.0157827,0.0005434,0.1897621,0. 0456745,0.0484436,-0.0224331,0.8208928,-0.0414717,-0.6123453,-0.216223 5,-0.0351098,0.0740755,-0.4269874,-0.1491113,0.6625368,0.1128447,-0.19 01908,0.1052082,-0.2691002,-0.1446438,-0.1320799,0.3585901,-0.1469307, -0.1305815,-0.0198079,0.0345375,-0.0032626,-0.0409212,0.1657101,-0.075 2958,0.1455451,-0.1564485,0.3008774,0.6218739,-0.3195837,0.5296621,-0. 3108965,0.4447292,-0.3331078,0.5198807,-0.3353803,0.5747527,0.4778077, -0.2952944,0.4102513,-0.2274936,0.2636579,-0.2367829,0.3422441,-0.2371 492,0.4240862,-0.0103286,-0.0169639,-0.2033084,-0.0074708,-0.1831758,0 .1605361,-0.2714798,0.2036284,-0.4230099,0.1510149,-0.1687179,0.199328 3,-0.106855,-0.0081475,-0.150115,-0.0316633,-0.048248,0.1839107,-0.241 5621,0.2245606,-0.3588007,0.2154277,-0.1183634,0.2327149,-0.3705513,0. 2433733,-0.2344651,0.1866441,-0.1302206,-0.0290788,-0.1885966,0.005523 4,-0.0581143,0.20109,-0.1641405,0.1943927,-0.4489371,0.208963,-0.25443 85,0.1737912,-0.2431227,0.0737728,-0.144185,0.0298298,0.0390498,-0.061 4811,-0.1139284,0.2264704,0.0151809,-0.0963338,-0.1298228,-0.160113,0. 0048897,0.1248318,-0.1361259,0.0063851,-0.1467796,-0.13314,-0.148155,0 .1025541,0.2115979,-0.1535437,-0.1725592,1.1044924,-0.3021519,-0.76940 39,-0.3188082,0.3279324,0.2866341,-0.6649838,0.2362568,0.7379277,-0.13 16189,-0.0974464,0.1926059,0.0215753,-0.119639,-0.1912052,-0.1218172,0 .0206738,-0.0407505,-0.0384642,-0.0286221,-0.1487021,-0.1384126,-0.074 9485,0.0116412,0.1429774,-0.1560053,0.0167267,0.8318917,-0.2959905,-0. 5445649,-0.3182727,0.2506164,0.2280477,-0.4768738,0.1857552,0.5191436, -0.0822608,-0.0277793,-0.034587,-0.0239015,0.1015186,0.0201341,-0.0296 611,0.0294977,0.1259564,-0.0067209,0.0327088,-0.0340778,0.0021535,0.14 70421,0.0551083,-0.0416555,0.0452565,0.1434199,0.4991132,0.116334,-0.1 762066,0.1213552,0.4895968,-0.2068394,-0.11284,-0.1330899,0.5475082,-0 .0422444,0.0679106,-0.031301,0.0957303,-0.0040134,-0.0242889,0.0129122 ,-0.0387694,0.0358154,0.1607192,0.0165433,-0.0010584,-0.0008534,0.1928 842,0.0587424,0.050438,0.0589479,-0.0060252,-0.069528,0.0788035,0.0765 663,0.0912259,0.0953934,-0.0239629,0.0334327,-0.0120585,0.1000734,0.09 48886,0.0178425,0.0302328,0.0181049,0.1270898,0.0353016,0.0306737,0.03 92102,-0.0868005,-0.0489497,0.0828935,0.0418067,0.0838748,0.1037868,-0 .0029705,0.0453643,-0.0066319,0.0777334,0.1227042,-0.0116734,0.0559004 ,-0.0109594,0.1460969,0.0082003,0.0489342,0.0119369,-0.0459154,0.07718 04,0.0621375,-0.0067007,0.0638181,0.1152459,0.0029695,-0.0240248,0.006 7679,0.1851277,0.1170842,0.017215,0.0395265,0.0148626,0.1272421,0.0647 27,0.0365479,0.062523,-0.0477608,0.0352676,0.0999585,-0.026371,0.09763 7,0.0758027,0.0519372,-0.0142101,0.0421048,0.0882449,-0.0745611,-0.000 3023,0.0381916,0.0274593,-0.0286006,-0.0174625,-0.0283608,0.025153,0.1 489738,0.0559929,-0.0151668,-0.0782506,-0.0366628,0.0362628,-0.0068862 ,0.0384178,0.0759993,-0.1389137,-0.0185527,0.1469044,-0.0110843,0.0590 037,0.0159504,-0.0193051,-0.0575597,0.0341971,0.0552536,-0.0887549,-0. 1365499,0.0117562,-0.1170938,-0.05213,0.001838,0.047687,-0.0056584,0.0 874091,0.1028701,0.0233313,0.0213824,0.0254353,0.0766043,-0.0245057,0. 0035144,0.0417765,-0.2386241\Polar=407.0500035,-87.1520657,278.5028197 ,37.1959924,-112.2600006,432.4873073\Quadrupole=8.0971817,6.5321945,-1 4.6293763,-62.6976592,-60.6174061,5.8837687\PG=C01 [X(C22H17F2N5O1S1)] \NImag=0\\0.27091809,-0.09020057,0.09797949,0.01647037,-0.07408470,0.2 4339323,0.00015157,0.00004995,-0.00018433,0.24058684,-0.00007811,-0.00 002836,0.00009788,-0.09374831,0.07703640,-0.00009646,-0.00006586,0.000 13712,-0.13844225,0.04006589,0.16990503,-0.00011633,-0.00000142,0.0001 1814,-0.00557486,0.00171913,0.00402484,0.26169858,0.00004004,-0.000006 97,-0.00004114,0.00150929,-0.00137877,-0.00194303,-0.09556649,0.069885 90,0.00011647,-0.00000112,-0.00011534,0.00369660,-0.00194652,-0.002949 56,-0.15641425,0.04398349,0.17050395,-0.00025589,0.00022558,0.00023451 ,0.00046392,0.00018931,-0.00052778,0.00033575,-0.00008441,-0.00030831, 0.29064762,-0.00071770,-0.00007205,0.00006348,0.00030523,0.00016575,0. 00005128,-0.00089052,0.00035784,0.00070328,-0.08797096,0.26523883,0.00 123400,-0.00056771,-0.00061354,-0.00088558,0.00027185,0.00121672,0.001 36985,-0.00055133,-0.00088303,-0.06507030,-0.22325049,0.48554394,0.000 02080,0.00000993,-0.00005414,0.00015149,0.00015469,0.00014334,-0.00003 666,0.00003211,-0.00003465,-0.00097268,0.00071754,-0.00017899,0.659567 56,-0.00011072,0.00001105,0.00004050,-0.00014107,0.00004965,0.00049639 ,0.00023802,-0.00008500,-0.00024920,0.00129943,0.00524734,0.00133558,0 .13980240,0.62775134,-0.00010596,-0.00001166,0.00018272,-0.00021296,0. 00047721,0.00038931,0.00002030,-0.00000774,0.00002858,0.00046448,0.000 12573,0.00011873,0.03034041,-0.24577267,0.29654522,0.00008097,0.000005 42,-0.00001806,0.00045533,-0.00036125,-0.00048189,-0.00008447,-0.00000 611,0.00014032,-0.00098878,-0.00013328,-0.00104737,-0.22306026,0.05237 940,-0.06526847,0.45655398,-0.00001689,0.00003799,0.00001324,-0.000051 41,0.00012822,-0.00021319,0.00015578,-0.00004433,-0.00013274,-0.002977 74,-0.00344850,-0.00167216,0.00559448,-0.10529904,0.02100066,0.0643111 0,0.46677612,-0.00002152,-0.00000967,0.00001347,0.00010031,-0.00008239 ,0.00017492,0.00002434,-0.00001364,0.00000384,-0.00135229,-0.00102672, -0.00026139,-0.02849778,0.02866953,-0.08834527,0.02381914,-0.20807879, 0.23226541,-0.00009246,0.00000602,0.00001842,-0.00010095,-0.00015851,- 0.00048897,0.00036687,-0.00008660,-0.00031306,0.00183910,-0.00082014,0 .00012043,-0.03983123,-0.08231526,0.04452383,0.01518581,0.04953089,-0. 03378669,0.55768414,-0.00003554,0.00002377,-0.00000514,-0.00017885,0.0 0013709,-0.00008930,0.00018838,-0.00005375,-0.00016556,-0.00040158,-0. 00069007,-0.00034633,-0.00997431,-0.04992321,0.03879747,-0.03098466,-0 .05624242,0.04970640,0.07047782,0.41347368,0.00001120,-0.00002077,-0.0 0002375,-0.00003137,-0.00025329,-0.00008820,-0.00003554,-0.00000376,0. 00002538,0.00068948,0.00075909,0.00053945,-0.00390450,0.02884115,0.003 95678,0.01592530,0.06285072,-0.00372075,0.03616431,-0.17771560,0.21610 477,-0.07474819,0.02473784,0.02913936,0.00014723,-0.00004741,0.0000272 6,-0.00013068,0.00003215,0.00012118,-0.00070893,-0.00535606,0.00849929 ,0.00015954,-0.00013397,0.00060756,0.00020123,-0.00015298,0.00001929,- 0.00025595,-0.00027362,0.00005426,0.47081868,0.04474546,0.00568058,-0. 00126547,-0.00004488,-0.00016371,0.00016397,-0.00018036,0.00006919,0.0 0015565,-0.00425018,-0.00059246,0.00550956,0.00000865,-0.00015726,0.00 029202,0.00019834,-0.00013004,-0.00001224,-0.00027942,-0.00020066,0.00 000339,-0.15209639,0.20731459,-0.03310835,0.02032059,-0.00492001,0.000 26926,0.00047662,-0.00038720,0.00022381,-0.00008981,-0.00018776,0.0059 3665,0.00716168,-0.00807697,0.00015630,-0.00003701,0.00065816,-0.00004 969,0.00009457,0.00005120,0.00004907,-0.00003494,-0.00004612,0.0542393 4,-0.16967710,0.53038883,0.00003892,0.00030401,-0.00072169,0.00000569, 0.00002010,-0.00001974,0.00003527,-0.00001053,-0.00003051,0.00009813,0 .00007249,-0.00009111,0.00001882,0.00003152,-0.00001440,-0.00002047,0. 00001531,-0.00000763,0.00004370,0.00002428,-0.00000666,-0.00011955,0.0 0010926,0.00018471,0.50801440,-0.00004382,-0.00018143,0.00050279,-0.00 000272,-0.00001381,0.00001397,-0.00002445,0.00000761,0.00002189,-0.000 06406,-0.00004570,0.00006539,-0.00001347,-0.00002069,0.00001040,0.0000 1488,-0.00001120,0.00000800,-0.00002645,-0.00001775,0.00000651,0.00006 055,-0.00008315,-0.00015706,-0.33903692,0.25667939,0.00008180,0.000275 96,-0.00069780,0.00000193,0.00002081,-0.00001704,0.00003096,-0.0000088 0,-0.00002808,0.00008712,0.00006923,-0.00008515,0.00001832,0.00003019, -0.00001321,-0.00002075,0.00001618,-0.00000776,0.00003867,0.00002476,- 0.00000708,-0.00007949,0.00006758,0.00022238,0.47358909,-0.32853048,0. 47631283,0.00001650,0.00000556,-0.00001210,0.00009865,-0.00007912,-0.0 0018933,-0.00001482,0.00000320,0.00000664,0.00106204,-0.00015251,0.000 47195,-0.10780097,-0.02720404,-0.00420147,-0.15777050,-0.09230214,0.04 145949,-0.16423038,0.06799526,-0.05691367,0.00000495,0.00000793,-0.000 00806,-0.00000513,0.00000143,-0.00000259,0.88057765,-0.00005011,-0.000 00968,0.00000108,-0.00019216,0.00004802,-0.00004458,-0.00001793,0.0000 2143,-0.00002373,0.00145919,-0.00044258,0.00016107,-0.06840613,-0.0232 0957,0.01531336,-0.12074931,-0.26987424,0.09722333,0.07521229,-0.17488 344,0.07167052,-0.00009733,-0.00013025,0.00001608,0.00001615,-0.000008 16,0.00001300,0.10195709,0.50258395,0.00004380,0.00000918,-0.00000378, 0.00014087,-0.00006150,-0.00002954,-0.00007848,0.00000815,0.00007958,- 0.00111096,0.00014815,-0.00017380,0.02077345,0.01715437,0.00240228,0.0 5993163,0.10218891,-0.12893082,-0.06246799,0.07106091,-0.13225275,0.00 006519,0.00010079,-0.00001385,-0.00001208,0.00000601,-0.00000971,0.067 08847,-0.19881344,0.28539631,0.00002875,0.00002083,-0.00002453,-0.0002 9137,0.00080897,0.00094864,-0.00030220,0.00007585,0.00019154,-0.000337 69,-0.00012856,-0.00022548,-0.10244714,0.01813987,-0.02185987,-0.05704 106,0.00011351,-0.01320038,-0.34296446,-0.10882825,0.01994268,-0.00015 072,-0.00005967,-0.00012388,-0.00000209,0.00000132,-0.00000215,-0.0979 8226,0.05392010,-0.05182634,0.87157729,0.00010216,-0.00001022,-0.00001 716,0.00101223,-0.00063151,-0.00027768,-0.00049435,0.00013695,0.000430 56,-0.00103598,0.00060137,-0.00021200,0.01499286,-0.25213236,0.1149302 7,0.05388689,-0.03864535,0.04470342,-0.11960003,-0.14290039,0.01972175 ,0.00032638,0.00040452,-0.00007005,-0.00004357,0.00002851,-0.00004079, -0.01097537,0.02276515,-0.00783288,-0.02870199,0.51160557,-0.00004442, 0.00002024,0.00003048,0.00027107,0.00043816,0.00001667,0.00018425,-0.0 0004842,-0.00019166,0.00075262,-0.00012741,0.00013331,-0.01976659,0.12 011965,-0.13382369,-0.04429641,0.03389731,-0.01224084,0.02539520,0.021 87171,-0.08433049,-0.00013825,-0.00011805,0.00005458,0.00002556,-0.000 01710,0.00002363,-0.01161004,0.00176923,0.00793673,0.14400516,-0.23028 574,0.30153092,-0.00019345,-0.00024852,-0.00016592,-0.00005009,0.00048 391,0.00196035,-0.00016444,0.00004515,0.00024136,-0.01600765,0.0389790 3,0.01692351,-0.15965448,-0.05585502,0.00700684,-0.03058144,-0.0225920 3,0.01023408,0.00844372,0.00560108,-0.00325322,0.00004903,0.00007766,- 0.00038276,-0.00002516,0.00001582,-0.00002269,-0.00724243,0.00437684,- 0.00442179,0.00429015,-0.00892151,0.00931339,0.57950770,0.00025332,0.0 0009983,-0.00015070,0.00112752,-0.00012278,-0.00143941,-0.00068838,0.0 0013295,0.00090929,0.01966975,-0.02962288,-0.01172398,-0.05969808,-0.1 5090539,0.03944735,0.00197512,0.01085611,-0.01094209,-0.00138149,-0.00 001036,0.00363424,-0.00048408,-0.00045601,0.00033947,-0.00004045,0.000 02745,-0.00003821,0.00522416,-0.00168088,0.00470145,-0.01923588,-0.014 37948,0.00144975,-0.06586470,0.48903476,0.00019372,0.00028847,-0.00026 733,-0.00250522,-0.00011253,-0.00325150,0.00033184,0.00001532,-0.00040 476,0.00136347,0.00178824,0.00458738,0.01212941,0.04082334,-0.07652978 ,0.00029918,-0.01189077,-0.00162549,-0.00341191,0.00756622,0.00319293, -0.00093856,-0.00122758,-0.00046220,0.00001742,-0.00001326,0.00001629, -0.00453097,-0.00060820,0.00269631,0.01826551,0.00564274,-0.00794498,0 .02734717,-0.08089461,0.55273940,0.00148590,-0.00102581,-0.00125498,-0 .00024666,-0.00339711,0.00141828,-0.00082603,-0.00032853,0.00195209,-0 .16689341,0.07573735,-0.01735383,-0.00490379,-0.03001446,-0.01568544,0 .00351650,0.00072628,-0.00086650,-0.00537566,0.00007908,-0.00005601,-0 .00536955,0.00099451,0.00077603,-0.00009478,0.00006431,-0.00008964,-0. 00093978,-0.00370199,0.00322625,0.00118618,0.00320465,-0.00378229,-0.0 6851479,0.00108743,0.00226945,0.45067770,0.00047544,-0.00048330,-0.000 72390,-0.00450320,-0.00051612,-0.00199065,0.00148390,-0.00016065,-0.00 204411,0.05497353,-0.11526941,0.02975032,-0.01402819,-0.02933632,-0.00 867684,0.00095728,0.00013778,-0.00071393,0.00133992,0.00129009,0.00075 482,0.00141900,0.00280088,-0.00470379,-0.00007874,0.00005179,-0.000075 33,0.00066229,0.00055361,-0.00050333,-0.00041812,-0.00105854,-0.002007 06,-0.00428184,-0.10040406,-0.03794562,-0.02533154,0.45827700,0.000250 81,0.00181182,-0.00267049,0.00381712,-0.00355398,-0.00244491,-0.002023 81,0.00074904,0.00142775,0.01059324,0.01185666,-0.09382524,-0.00789139 ,0.00143631,0.00833871,-0.00072492,0.00027932,0.00002801,0.00329336,0. 00088781,-0.00136894,-0.00064416,-0.00213713,0.00331230,-0.00002560,0. 00001835,-0.00002560,0.00009434,0.00184866,-0.00086780,0.00055376,-0.0 0066959,0.00059495,-0.00213498,-0.02925798,-0.11574722,-0.00471597,-0. 03429716,0.51221949,-0.00319181,-0.00564095,0.02015111,-0.00168021,-0. 00206114,0.00248669,0.00027945,-0.00001146,-0.00028344,-0.04819436,0.0 0033019,-0.00312909,0.00128100,0.00220690,0.00082910,-0.00062259,0.000 00233,-0.00010246,0.00091137,0.00024088,-0.00006667,0.00542112,0.00491 746,-0.02940709,0.00001347,-0.00001669,0.00001409,0.00007927,0.0005176 7,-0.00038146,-0.00020833,-0.00071366,0.00048396,-0.00246486,-0.009763 91,-0.00296169,-0.09858395,-0.02278104,0.00240823,0.51705192,0.0008442 5,0.00026695,-0.00339414,0.00018653,-0.00047544,0.00015877,0.00014180, 0.00001016,-0.00008027,0.02471880,0.00729457,-0.00166892,-0.00076722,- 0.00406112,-0.00323648,0.00085529,-0.00039285,-0.00016945,-0.00126899, -0.00017468,0.00016966,-0.00227748,-0.01092090,0.01749087,-0.00007499, 0.00003991,-0.00007179,-0.00016459,-0.00075400,0.00060567,0.00013416,0 .00104767,-0.00106610,-0.02195612,-0.01817307,0.00161189,-0.02904970,- 0.09241601,0.00597833,-0.09788588,0.50136825,0.00395391,0.00110314,-0. 00954431,-0.00015706,0.00196456,0.00053610,0.00052783,-0.00010949,-0.0 0068679,-0.00816954,-0.00215597,0.00336177,-0.00065320,-0.00378568,-0. 00294227,0.00081418,-0.00014465,-0.00008362,-0.00138349,-0.00018172,0. 00030816,-0.00804231,0.00942316,-0.02071429,0.00005134,-0.00003967,0.0 0004956,-0.00022750,-0.00088789,0.00060985,0.00012613,0.00079292,-0.00 110368,-0.01491521,-0.01195578,0.00393164,0.00321667,0.00614270,-0.075 23390,0.03193489,-0.03136721,0.48983491,-0.00013852,0.00013778,0.00097 721,0.00051602,0.00024061,-0.00062492,-0.00016406,0.00003898,0.0001671 8,0.00190205,-0.00066883,-0.00040123,-0.00042334,-0.00234072,-0.001116 77,0.00062284,-0.00011684,-0.00003497,-0.00089014,-0.00020428,0.000167 08,0.00009482,0.00117026,-0.00064626,0.00003096,-0.00001971,0.00003065 ,-0.00005714,-0.00051504,0.00037423,0.00008514,0.00069273,-0.00072704, -0.00446154,-0.00113238,0.00237079,-0.00269826,-0.02720970,-0.01757270 ,-0.07544809,0.00463503,0.00052459,0.58686037,-0.00164440,0.00012066,0 .00135777,0.00008113,0.00004081,0.00023708,-0.00002288,0.00000385,0.00 000907,0.00215591,-0.00200366,-0.00044275,-0.00024798,-0.00062636,-0.0 0058554,0.00023910,-0.00013885,-0.00003136,-0.00027418,-0.00005130,0.0 0004691,0.00189244,-0.00083845,0.00228219,0.00010584,-0.00007427,0.000 10167,-0.00005575,-0.00016314,0.00012638,0.00005434,0.00025203,-0.0003 1233,-0.00225927,-0.00014405,0.00121214,-0.00872414,-0.02130000,-0.011 11695,0.00322945,-0.14819079,-0.04919062,0.00398761,0.51072286,-0.0004 9171,-0.00065950,-0.00061742,0.00037471,0.00025784,-0.00049174,0.00004 210,-0.00001154,-0.00003245,0.00143626,-0.00063371,0.00094985,0.000469 03,0.00079456,0.00056705,-0.00023445,0.00012561,-0.00002179,0.00046876 ,0.00013113,-0.00007898,0.00103303,-0.00242165,0.00226775,-0.00005502, 0.00003608,-0.00005320,0.00006381,0.00025422,-0.00017438,-0.00008228,- 0.00036296,0.00030801,0.00138801,0.00071542,-0.00037424,-0.00566821,-0 .00065328,0.00342161,0.00013471,-0.05738413,-0.11164535,-0.00046592,-0 .05662938,0.54414533,-0.09092119,0.00322338,0.05147481,0.00073446,0.00 076203,-0.00123703,0.00017751,-0.00007525,-0.00012511,0.00414153,0.002 90916,-0.00441782,0.00006024,0.00075057,-0.00013705,-0.00039764,0.0002 6774,-0.00006558,0.00061989,0.00038740,-0.00012690,-0.26285085,0.11783 331,-0.12912009,-0.00061100,0.00045557,-0.00060732,0.00002186,0.000291 75,-0.00019739,0.00012154,-0.00064439,0.00039403,-0.00052104,-0.001193 47,0.00098584,-0.00458784,-0.01262544,0.03060886,-0.08222063,0.0027097 0,0.01802285,0.00002832,0.00166164,0.00016173,0.45988232,0.00683525,-0 .03870088,-0.00931463,-0.00012110,-0.00038004,0.00015337,-0.00019439,0 .00005573,0.00021572,0.00212383,-0.00221986,0.00159449,0.00044245,-0.0 0004091,0.00091838,0.00000231,0.00006698,-0.00005535,0.00000726,-0.000 11667,-0.00001926,0.11799820,-0.13272331,0.09035867,0.00025607,-0.0001 6109,0.00026618,0.00004423,0.00003011,-0.00001572,-0.00012402,-0.00002 266,0.00005177,-0.00233989,-0.00211895,0.00018726,-0.00729216,-0.00754 200,0.01754731,0.00417731,-0.07378518,0.03963798,0.00135647,0.00990959 ,-0.02260308,-0.13216212,0.26247042,0.03502639,-0.00314400,-0.06767373 ,-0.00022483,-0.00100701,0.00061155,-0.00057471,0.00018796,0.00052996, -0.00590746,0.00372618,-0.00451355,-0.00050001,-0.00156231,-0.00091800 ,0.00043024,-0.00017688,0.00006169,-0.00070259,-0.00017088,0.00016962, -0.12767891,0.09134493,-0.19229415,-0.00004846,0.00006023,-0.00009504, -0.00007693,-0.00036133,0.00024498,0.00011278,0.00063568,-0.00057099,- 0.00080213,0.00055562,0.00213106,0.02083710,0.00854333,-0.00882769,0.0 1478531,0.04237140,-0.19385208,0.00177579,-0.00663227,-0.03351714,0.07 015796,-0.18296889,0.61804395,-0.06898256,0.03473044,-0.06218972,-0.00 001155,-0.00003638,0.00001547,-0.00002401,0.00001160,0.00001845,-0.000 03440,-0.00093953,0.00119065,0.00003002,0.00004669,-0.00007899,-0.0000 1146,-0.00002445,-0.00000478,0.00002047,0.00000052,0.00001457,-0.02737 738,-0.01077671,0.06997795,0.00070216,-0.00048875,0.00066225,0.0000020 6,0.00002011,-0.00001543,-0.00000481,-0.00000665,-0.00000249,0.0001853 3,-0.00025237,0.00006243,-0.00105448,0.00109208,0.00020505,-0.00433454 ,0.00008060,0.00177737,-0.00016584,0.00031824,-0.00057372,-0.01147035, 0.00797972,0.00207387,0.60691189,0.02819017,-0.06134982,0.05890829,0.0 0000445,-0.00005759,0.00002776,-0.00005337,0.00001409,0.00005129,-0.00 011480,-0.00017342,-0.00008193,-0.00006757,-0.00004984,-0.00004829,0.0 0002812,-0.00001805,0.00001831,-0.00005723,-0.00001784,0.00001352,0.00 693963,0.01159009,-0.00928250,-0.00033799,0.00018969,-0.00031636,-0.00 000613,-0.00002629,0.00001581,0.00001928,0.00004486,-0.00004432,0.0000 9659,0.00014049,0.00014199,0.00059310,-0.00030219,0.00023293,0.0015112 3,0.00223611,-0.00013201,-0.00047357,-0.00078319,0.00091514,-0.0032210 8,0.00401932,0.01684572,-0.11824198,0.16153307,-0.04267013,0.05185088, -0.13948133,-0.00014402,0.00026616,-0.00001521,0.00024811,-0.00007002, -0.00023355,0.00131035,0.00103274,-0.00101687,0.00007512,0.00037426,-0 .00010574,-0.00022135,0.00009567,-0.00001855,0.00033687,0.00017574,-0. 00003515,0.02003264,0.00892814,-0.03719393,0.00002691,-0.00000288,0.00 002068,0.00001469,0.00016844,-0.00012096,0.00001116,-0.00035502,0.0001 9667,0.00008630,-0.00050832,0.00011346,-0.00133427,-0.00091352,-0.0011 5015,0.00337894,-0.00169071,0.00089892,0.00006820,0.00194432,-0.001285 56,0.03214247,0.00658804,-0.04225180,-0.19559598,-0.10540491,0.5877551 3,-0.03922366,0.03082245,-0.04115639,0.00015378,-0.00003244,-0.0001041 1,-0.00010812,0.00002412,0.00010253,-0.00118384,-0.00185267,0.00228419 ,-0.00006421,-0.00009313,0.00000373,0.00008619,-0.00003575,0.00000974, -0.00013321,-0.00005516,0.00002271,-0.10692167,-0.00623906,0.06272575, -0.00103962,0.00086158,-0.00102900,-0.00000232,-0.00007002,0.00004401, 0.00001548,0.00011977,-0.00008217,0.00016362,0.00034876,0.00008136,-0. 00082684,0.00040478,0.00048326,-0.00319864,0.00551798,-0.00246779,-0.0 0020793,-0.00065936,0.00151603,0.00127636,0.00376386,-0.01002531,-0.33 966790,0.07705707,0.06712255,0.66369494,0.01301542,-0.00475525,0.02132 904,-0.00001376,0.00002142,-0.00001810,0.00004741,-0.00001595,-0.00004 520,0.00056985,0.00093395,-0.00096642,-0.00002573,0.00001721,-0.000143 56,-0.00003598,0.00003272,-0.00001004,0.00005985,0.00006035,-0.0000136 6,-0.00394210,-0.07699926,0.03064775,0.00052116,-0.00008817,0.00045782 ,-0.00000299,0.00002104,-0.00001379,0.00002934,-0.00007188,0.00003465, -0.00001262,-0.00006190,0.00019974,0.00038063,-0.00027060,-0.00020774, 0.00367944,0.00411913,0.00079212,-0.00005352,-0.00000329,0.00082562,0. 01894739,-0.01106370,0.03033030,0.08518511,-0.08391160,-0.01020477,-0. 18330350,0.26762154,0.01187440,0.00251505,-0.01242561,0.00006859,0.000 06463,-0.00004329,-0.00000101,0.00000547,-0.00000289,0.00003483,-0.002 66292,0.00389959,0.00013723,-0.00002697,0.00018033,0.00005204,-0.00006 465,-0.00002608,-0.00005974,-0.00010009,0.00001234,0.05273782,0.033543 41,-0.22994026,-0.00019204,0.00022198,-0.00022000,0.00002613,-0.000010 47,0.00001573,-0.00007184,0.00012369,-0.00001860,-0.00004782,-0.000363 49,-0.00065055,-0.00221254,0.00181897,-0.00198580,-0.00168250,0.000522 15,0.00428739,0.00053036,0.00032072,-0.00071293,-0.05017231,0.04493487 ,-0.07032056,0.04791890,-0.00322788,-0.09874993,-0.01141856,-0.1333453 3,0.57629720,-0.00005396,-0.00049853,0.00113693,-0.00000609,-0.0000296 9,0.00002727,-0.00004884,0.00001447,0.00004293,-0.00013656,-0.00010427 ,0.00012966,-0.00002684,-0.00004505,0.00002043,0.00002995,-0.00002244, 0.00001121,-0.00006054,-0.00003521,0.00000991,0.00015958,-0.00010103,- 0.00044531,-0.51039466,0.32693370,-0.45559053,0.00000550,-0.00002206,0 .00001633,0.00000279,0.00006165,-0.00003613,0.00003513,0.00005697,-0.0 0002461,0.00013467,0.00011316,0.00003476,-0.00001359,0.00012798,-0.000 07061,-0.00004703,-0.00015399,0.00008326,0.00097678,-0.00042341,0.0000 4480,-0.00130231,0.00064384,-0.00005244,0.00188778,-0.00138448,0.00043 988,0.70452765,0.00012599,0.00023886,-0.00078213,0.00000333,0.00002066 ,-0.00001917,0.00003493,-0.00001059,-0.00003109,0.00009911,0.00006444, -0.00009153,0.00001918,0.00003140,-0.00001498,-0.00002164,0.00001592,- 0.00001004,0.00004051,0.00002545,-0.00000825,0.00001108,0.00009131,0.0 0043884,0.32692650,-0.26745844,0.31648994,-0.00000282,0.00001364,-0.00 001008,-0.00000194,-0.00004250,0.00002520,-0.00002361,-0.00004213,0.00 001815,-0.00010132,-0.00007243,-0.00003395,0.00003762,-0.00004326,0.00 006757,0.00002793,0.00010947,-0.00005145,-0.00082501,0.00023619,-0.000 14249,0.00089454,-0.00026320,-0.00004298,-0.00198899,-0.00038941,-0.00 072605,-0.41878565,0.38132191,-0.00026053,-0.00040298,0.00109075,-0.00 000613,-0.00002831,0.00002616,-0.00004573,0.00001357,0.00004038,-0.000 14166,-0.00008061,0.00011163,-0.00002550,-0.00004366,0.00001987,0.0000 2870,-0.00002063,0.00001113,-0.00005691,-0.00003304,0.00000923,-0.0000 3040,0.00005973,-0.00057305,-0.45558206,0.31648327,-0.48011760,0.00000 413,-0.00002082,0.00001527,0.00000286,0.00005822,-0.00003419,0.0000309 9,0.00005612,-0.00002271,0.00015482,0.00009044,0.00004462,-0.00002486, 0.00012570,-0.00007049,-0.00004443,-0.00015397,0.00008469,0.00104040,- 0.00049605,0.00023452,-0.00118603,0.00058261,-0.00001886,0.00188604,-0 .00108939,0.00061697,0.56269414,-0.39906884,0.67161821,-0.00381899,0.0 0205926,0.00437965,-0.00001802,-0.00010712,0.00007827,-0.00012258,0.00 003783,0.00010759,-0.00052097,-0.00014544,0.00022600,-0.00004896,-0.00 014981,0.00005558,0.00008719,-0.00004091,0.00001765,-0.00016714,-0.000 07447,0.00001596,0.01058562,-0.00373763,-0.00356225,0.00192376,-0.0010 6130,0.00118433,-0.00000361,-0.00008130,0.00005555,0.00000123,0.000164 05,-0.00009905,0.00005222,0.00018103,-0.00004228,0.00069674,0.00026557 ,0.00008700,0.00096033,0.00028711,0.00022117,-0.00008344,-0.00065090,0 .00033646,0.00345127,-0.00241668,0.00561610,-0.02774802,0.01858342,-0. 02062997,-0.15545018,0.05569751,-0.05648169,-0.00425159,0.00171179,-0. 00108889,0.58724286,0.00309546,0.00564795,-0.00084495,0.00000899,0.000 04355,-0.00003804,0.00006584,-0.00002007,-0.00005815,0.00022440,0.0000 5857,-0.00006009,0.00003657,0.00006513,-0.00002558,-0.00004051,0.00002 439,-0.00001291,0.00008319,0.00003886,-0.00000884,0.00302838,-0.006631 42,0.01275819,-0.00093734,0.00093784,-0.00083200,0.00000068,0.00003750 ,-0.00002571,-0.00000335,-0.00008396,0.00005037,-0.00005795,-0.0001045 2,0.00001310,-0.00041051,0.00003632,-0.00031112,0.00046084,0.00076587, 0.00024448,0.00014089,0.00014100,0.00005710,-0.00291441,0.00380907,-0. 00029695,0.01384635,-0.00398194,0.00571566,0.05201310,-0.09616603,0.04 812216,0.00148157,-0.00230477,0.00107848,-0.18697637,0.26570581,0.0017 4549,-0.00024321,0.00520543,0.00000439,-0.00002158,0.00001653,-0.00006 612,0.00001966,0.00005740,-0.00033562,-0.00004519,0.00015404,-0.000037 20,-0.00006876,0.00004375,0.00004469,-0.00002193,0.00001371,-0.0000935 2,-0.00004142,0.00000803,-0.02358169,0.01962259,-0.03716627,0.00103078 ,-0.00082792,0.00176962,-0.00000139,-0.00004420,0.00002931,0.00000320, 0.00009004,-0.00005407,0.00006708,0.00011547,-0.00004619,0.00030245,-0 .00001499,0.00027046,-0.00143275,0.00145642,-0.00030832,-0.00008982,-0 .00033924,0.00039246,0.00857719,-0.00161140,-0.00298971,-0.00746061,0. 00154484,0.00884936,-0.04527292,0.04374160,-0.14887131,-0.00086821,0.0 0110644,-0.00427828,-0.05916617,-0.09070866,0.66486033,0.00016392,0.00 031551,-0.00067575,0.00000516,0.00004398,-0.00003019,0.00004652,-0.000 01406,-0.00004126,0.00021686,0.00011684,-0.00015885,0.00001972,0.00005 620,-0.00001755,-0.00003372,0.00001880,-0.00000713,0.00006121,0.000030 83,-0.00000729,-0.00343071,0.00304560,-0.00227645,-0.00066997,0.000073 66,-0.00199606,0.00000190,0.00002831,-0.00001953,-0.00000030,-0.000062 06,0.00003706,-0.00002523,-0.00006290,0.00001578,-0.00021346,-0.000154 87,0.00001228,-0.00046118,0.00001354,0.00000213,0.00004600,0.00020423, -0.00010210,-0.00014311,0.00092729,-0.00161679,-0.00007221,0.00041701, -0.00181563,0.00988786,0.00189939,-0.02257049,-0.00188104,0.00330180,0 .00581144,-0.12513764,0.01092874,0.07860881,0.63937052,-0.00063493,-0. 00032928,0.00061299,-0.00000489,-0.00003213,0.00002445,-0.00003705,0.0 0001133,0.00003328,-0.00015042,-0.00006615,0.00010055,-0.00001780,-0.0 0003960,0.00001506,0.00002504,-0.00001487,0.00000868,-0.00004603,-0.00 002456,0.00000693,0.00268950,0.00116839,0.00099906,0.00027968,-0.00182 600,0.00111579,-0.00000059,-0.00001970,0.00001371,0.00000071,0.0000471 1,-0.00002875,0.00002131,0.00005568,-0.00000843,0.00018086,0.00006197, 0.00007799,0.00013441,-0.00025969,-0.00010235,-0.00004587,-0.00012254, 0.00000304,0.00093281,-0.00067171,0.00132061,-0.00147464,0.00081619,0. 00087953,-0.00014500,-0.00104032,0.01843010,0.00258121,0.00706158,-0.0 0241197,0.02120860,-0.07752824,0.01568801,-0.23662792,0.26454240,0.002 47120,-0.00037672,-0.00109844,0.00000230,0.00004484,-0.00002940,0.0000 5777,-0.00001706,-0.00005160,0.00022300,0.00003988,-0.00005788,0.00002 859,0.00006750,-0.00002221,-0.00004047,0.00002083,-0.00000866,0.000075 94,0.00003516,-0.00000819,-0.00056110,-0.00092094,0.00502487,-0.002623 49,0.00132272,-0.00189501,0.00000191,0.00003510,-0.00002400,-0.0000033 9,-0.00007460,0.00004528,-0.00003048,-0.00008911,0.00000598,-0.0003328 5,-0.00006571,-0.00014870,0.00002229,-0.00024583,0.00013792,0.00007207 ,0.00027526,-0.00018679,-0.00279096,0.00206328,-0.00210434,0.00454840, -0.00194830,-0.00079064,-0.01066060,0.01227514,-0.03001321,0.00849555, -0.00347538,0.00570249,0.03399432,0.03801804,-0.30402656,-0.04644077,- 0.09702042,0.66651063,-0.00103906,0.00003879,0.00053801,-0.00000047,-0 .00002517,0.00001667,-0.00003212,0.00000942,0.00002889,-0.00011318,-0. 00002426,0.00003367,-0.00001793,-0.00003680,0.00001316,0.00002278,-0.0 0001264,0.00000654,-0.00004176,-0.00002130,0.00000535,-0.00004278,0.00 063150,-0.00152968,0.00772309,-0.00432806,0.00674239,0.00000015,-0.000 01805,0.00001273,0.00000191,0.00004191,-0.00002515,0.00001575,0.000051 65,-0.00000774,0.00018413,0.00003444,0.00006319,0.00004297,0.00007591, -0.00001334,-0.00004119,-0.00015643,0.00008778,0.00158621,-0.00121332, 0.00078729,-0.00184299,0.00052520,0.00124069,0.00554752,-0.00064984,0. 00667351,-0.03572582,0.01967355,-0.01287363,0.03932094,-0.00462059,-0. 05083273,-0.21562600,0.09062297,-0.06773110,0.58363832,0.00061779,0.00 016672,-0.00030993,0.00000132,0.00001180,-0.00000891,0.00001542,-0.000 00452,-0.00001360,0.00005751,0.00001523,-0.00002215,0.00000936,0.00001 941,-0.00000856,-0.00001184,0.00000654,-0.00000311,0.00002257,0.000011 19,-0.00000228,0.00042520,0.00028537,0.00106447,-0.00284953,0.00356509 ,-0.00172155,-0.00000007,0.00001014,-0.00000713,-0.00000076,-0.0000223 4,0.00001324,-0.00000628,-0.00002584,0.00000705,-0.00008866,-0.0000253 0,-0.00000193,-0.00007719,-0.00025922,-0.00004580,0.00002306,0.0000947 2,-0.00008717,-0.00089030,0.00041688,-0.00045296,0.00079840,-0.0006082 1,-0.00046754,-0.00068956,0.00641018,-0.00109349,0.02222295,-0.0117749 6,0.00356662,-0.01360090,0.00372407,0.03453874,0.10297179,-0.12211475, 0.06852529,-0.20668225,0.25376921,-0.00083087,-0.00000345,0.00064187,- 0.00000114,-0.00000302,0.00000413,-0.00001053,0.00000315,0.00000904,-0 .00004374,0.00003562,-0.00002552,-0.00000697,-0.00000983,0.00000615,0. 00000617,-0.00000239,0.00000373,-0.00001391,-0.00000579,0.00000126,-0. 00182056,0.00144689,-0.00242506,0.00016088,0.00144380,-0.00485066,-0.0 0000033,-0.00000619,0.00000403,0.00000128,0.00001321,-0.00000841,0.000 00860,0.00001943,-0.00000170,0.00008172,-0.00003492,0.00007035,-0.0002 1768,0.00013778,-0.00007248,-0.00002212,-0.00004249,0.00005134,0.00157 334,-0.00060442,0.00002273,-0.00023724,0.00012353,0.00050418,0.0070068 1,-0.00119291,-0.00189753,-0.02400842,0.00871780,0.01132629,-0.0141174 6,0.01711970,-0.04104802,-0.12140038,0.09411328,-0.21933971,-0.0441542 7,-0.11408246,0.73190904,0.00088603,0.00036683,-0.00117557,0.00000321, 0.00003534,-0.00002664,0.00005202,-0.00001564,-0.00004582,0.00017463,0 .00007981,-0.00010489,0.00002589,0.00005450,-0.00002250,-0.00003459,0. 00002059,-0.00000945,0.00006761,0.00003390,-0.00000830,0.00031960,-0.0 0038353,0.00149209,0.00029409,0.01301939,-0.02157502,-0.00000095,0.000 02960,-0.00002062,-0.00000227,-0.00006756,0.00004009,-0.00003393,-0.00 007110,0.00001871,-0.00021461,-0.00009540,-0.00007973,0.00005881,-0.00 020583,0.00009433,0.00006109,0.00020906,-0.00012582,-0.00190086,0.0009 5916,-0.00043670,0.00127895,-0.00064212,-0.00066735,-0.00422424,0.0015 4497,-0.00175268,-0.16717865,0.06993346,-0.07926226,-0.02047316,-0.000 92077,0.03233000,-0.04031180,0.03216707,-0.04024712,-0.25881495,0.0727 7200,0.09655271,0.57824474,-0.00034861,-0.00021428,0.00097223,-0.00000 345,-0.00002290,0.00001847,-0.00003453,0.00001039,0.00003015,-0.000122 45,-0.00006244,0.00008565,-0.00001645,-0.00003573,0.00001554,0.0000226 0,-0.00001361,0.00000594,-0.00004526,-0.00002235,0.00000530,-0.0001477 0,-0.00000071,-0.00087532,0.01304918,0.00809798,0.01367294,0.00000097, -0.00001993,0.00001389,0.00000124,0.00004501,-0.00002667,0.00002374,0. 00004583,-0.00001339,0.00013026,0.00007018,0.00004291,-0.00003670,0.00 012222,-0.00006789,-0.00003824,-0.00013033,0.00007609,0.00115128,-0.00 051196,0.00020006,-0.00111979,0.00043348,0.00006674,0.00219181,-0.0017 8681,0.00091255,0.06988126,-0.10496442,0.06212119,-0.00091184,-0.00458 072,-0.01018856,0.02345386,-0.00690887,0.01071555,0.08139667,-0.091898 75,-0.02715119,-0.20319074,0.25230641,-0.00038478,0.00073137,-0.001634 67,0.00000765,0.00002732,-0.00002614,0.00004586,-0.00001421,-0.0000394 8,0.00015764,0.00011100,-0.00015157,0.00001996,0.00004264,-0.00002003, -0.00002749,0.00001803,-0.00000793,0.00005843,0.00002908,-0.00000736,- 0.00042873,0.00041202,0.00018630,-0.02167566,0.01373572,0.00230907,-0. 00000284,0.00002523,-0.00001756,-0.00000114,-0.00005807,0.00003432,-0. 00003557,-0.00004912,0.00002145,-0.00012285,-0.00012087,-0.00003696,0. 00006932,-0.00006019,0.00010205,0.00003872,0.00013493,-0.00005897,-0.0 0097230,0.00009049,0.00026531,0.00230005,-0.00111125,0.00094408,-0.002 36334,0.00111863,-0.00116517,-0.07906020,0.06196610,-0.16573946,0.0318 6194,-0.00967137,-0.03063238,-0.00376692,-0.00699240,0.04573269,0.0569 3518,-0.00825119,-0.14312051,-0.03594989,-0.10066358,0.65136437,-0.000 15772,-0.00058845,0.00054209,-0.00000148,-0.00001058,0.00001073,-0.000 02327,0.00000742,0.00001969,-0.00002828,-0.00007641,0.00007608,-0.0000 1103,-0.00001611,0.00000878,0.00001184,-0.00000993,0.00000653,-0.00002 574,-0.00001564,0.00000535,0.00069482,-0.00081756,0.00009550,-0.003284 55,0.00210779,0.00134160,0.00000403,-0.00000920,0.00000688,0.00000028, 0.00002612,-0.00001564,0.00002104,0.00002112,-0.00001349,0.00000004,0. 00007226,0.00000303,-0.00004388,0.00000080,-0.00004114,-0.00001726,-0. 00004720,0.00001304,0.00067181,0.00017996,-0.00030318,-0.00170948,0.00 120250,-0.00131758,0.00008324,0.00192336,0.00566559,0.00590049,0.00351 713,-0.02860242,-0.04062228,0.02262909,-0.00434469,-0.00385530,0.00159 853,-0.01205075,0.00174357,-0.00399887,0.03305461,-0.11963108,0.009957 33,0.08234916,0.64530299,-0.00032975,-0.00030052,-0.00098044,0.0000040 8,0.00000751,-0.00000868,0.00001431,-0.00000443,-0.00001169,0.00004475 ,0.00003238,-0.00003634,0.00000649,0.00001231,-0.00000611,-0.00000751, 0.00000501,-0.00000234,0.00001924,0.00000842,-0.00000176,-0.00041510,0 .00008224,0.00004582,0.00059449,0.00199696,-0.00199555,-0.00000236,0.0 0000865,-0.00000623,-0.00000028,-0.00001812,0.00001091,-0.00001020,-0. 00001340,0.00000601,-0.00003305,-0.00004024,0.00000054,0.00000394,-0.0 0007434,0.00000868,0.00001285,0.00004123,-0.00002878,-0.00024431,0.000 31201,0.00028715,0.00178587,-0.00075212,0.00105014,0.00114929,0.006455 96,-0.00135377,0.00096625,-0.00580832,0.02172227,0.03087923,-0.0076505 0,-0.00816638,0.00220880,-0.01061243,0.01506805,-0.01151585,0.01721347 ,-0.01128645,0.01882104,-0.07218945,0.01665581,-0.23282373,0.26253554, 0.00046389,-0.00062591,0.00130226,-0.00000783,-0.00001026,0.00001450,- 0.00001835,0.00000595,0.00001567,-0.00012117,-0.00001367,0.00007010,-0 .00000913,-0.00001897,0.00001057,0.00001092,-0.00000654,0.00000549,-0. 00002392,-0.00001246,0.00000300,-0.00068673,0.00040229,-0.00097753,0.0 0801347,-0.00519297,0.00777353,0.00000090,-0.00000970,0.00000673,0.000 00077,0.00002400,-0.00001418,0.00000989,0.00002173,-0.00001277,0.00010 842,0.00001822,0.00002338,-0.00004783,-0.00000101,-0.00004642,-0.00000 779,-0.00006330,0.00002117,0.00060300,0.00001778,0.00008402,-0.0026139 6,0.00099160,-0.00026803,0.00786491,-0.00217949,0.00034164,-0.01759246 ,0.01661323,-0.03625626,-0.04058942,0.00874881,0.05118695,-0.01490548, 0.01682303,-0.04782431,0.06694247,-0.02758190,-0.01034327,0.04270065,0 .03553935,-0.30402020,-0.05353763,-0.09457842,0.65968502,-0.00091041,0 .00085105,-0.00230956,0.00000440,0.00003590,-0.00002765,0.00005742,-0. 00001747,-0.00004955,0.00017772,0.00016112,-0.00016968,0.00002309,0.00 005611,-0.00002250,-0.00003583,0.00002042,-0.00000721,0.00007391,0.000 03296,-0.00000774,-0.00202552,0.00061137,0.00343173,-0.00224970,0.0009 4482,-0.00245697,-0.00000122,0.00003473,-0.00002359,-0.00000158,-0.000 07206,0.00004310,-0.00004960,-0.00006371,0.00001699,-0.00014609,-0.000 16792,-0.00006357,0.00018880,-0.00014058,0.00011441,0.00005423,0.00019 195,-0.00009564,-0.00213455,0.00021724,0.00107347,0.00666298,-0.001238 15,-0.00044252,-0.03226631,0.01797826,-0.00493923,0.00725001,-0.001477 91,0.00755248,-0.26213034,0.08237220,0.04791596,0.00302928,-0.01221354 ,0.06255533,-0.04478425,0.02023539,-0.00777477,0.03605341,-0.00278897, -0.04910294,-0.21557901,0.08980103,-0.06575583,0.58901000,0.00096167,- 0.00063219,0.00134430,-0.00000589,-0.00001661,0.00001869,-0.00003093,0 .00001027,0.00002671,-0.00010430,-0.00005098,0.00009481,-0.00001600,-0 .00002821,0.00001460,0.00001899,-0.00001309,0.00000870,-0.00003682,-0. 00002140,0.00000680,0.00180228,-0.00068650,-0.00105191,0.00072018,-0.0 0205198,0.00078569,0.00000151,-0.00001427,0.00000998,0.00000108,0.0000 3777,-0.00002270,0.00001442,0.00003303,-0.00001044,0.00009187,0.000081 92,0.00002664,-0.00011099,0.00006757,-0.00007364,-0.00002557,-0.000097 44,0.00004308,0.00084948,-0.00020850,-0.00088163,-0.00204259,0.0019050 2,0.00143525,0.02142240,-0.00527635,-0.00050520,-0.00064925,0.00855246 ,-0.00056072,0.07246235,-0.09872555,-0.00274664,-0.00558126,0.01614652 ,-0.02687036,0.02089082,-0.01699999,0.00262884,-0.01128502,0.00469195, 0.03418362,0.10191320,-0.12238432,0.06694116,-0.20904260,0.25565987,-0 .00156453,0.00094118,-0.00178425,0.00001968,0.00000997,-0.00002186,0.0 0001791,-0.00000681,-0.00001315,0.00031852,-0.00004780,-0.00014546,0.0 0000295,0.00002773,-0.00001725,-0.00001081,-0.00000265,-0.00000459,0.0 0002997,0.00000464,0.00000231,-0.00040298,0.00053843,-0.00067007,-0.00 190424,0.00058343,-0.00008723,0.00000474,0.00001922,-0.00001192,0.0000 0054,-0.00002622,0.00001649,0.00000008,-0.00003197,0.00001414,-0.00027 830,0.00003774,-0.00005075,0.00011597,-0.00009144,0.00014988,0.0000087 9,0.00009090,-0.00005775,-0.00097198,0.00015008,0.00032529,-0.00088576 ,0.00184370,-0.00304132,-0.02193461,0.00768644,0.01478589,0.00496199,0 .00057019,-0.00483093,0.09396493,-0.02508822,-0.14827476,0.03360479,-0 .01294097,-0.00750616,-0.01097092,0.00408703,-0.00100657,-0.01216853,0 .01689436,-0.04194117,-0.11918751,0.09220442,-0.21615146,-0.03938431,- 0.11526083,0.72931859,-0.00016938,-0.00026145,0.00054166,-0.03340855,0 .02706871,-0.00306162,0.00198806,0.00550513,-0.00386240,-0.00366479,0. 02007406,-0.03564167,-0.00024374,-0.00108867,-0.00238197,0.00034439,0. 00022328,0.00020025,0.00018165,0.00001456,0.00003541,0.00079345,0.0003 6380,-0.00073500,0.00003988,-0.00002847,0.00003897,-0.00016466,0.00001 806,0.00010612,-0.00016541,-0.00051349,-0.00082263,0.00177257,-0.00099 941,0.00115081,-0.08242524,0.00114304,0.02112373,-0.00362452,-0.009496 02,0.02632396,0.00022534,-0.00037628,0.00029396,-0.00406818,-0.0028198 5,-0.00110063,0.00017453,-0.00021454,0.00063990,-0.00019869,0.00002358 ,0.00071600,-0.00005652,0.00004421,-0.00006059,-0.00020130,0.00015791, -0.00014551,0.00006594,-0.00007135,0.00011737,-0.00006043,0.00002308,- 0.00003138,0.00008019,-0.00005052,0.00005420,-0.00001384,0.00001207,-0 .00003431,0.00007368,-0.00003709,0.00007283,0.55241319,-0.00044348,-0. 00008092,0.00068398,0.01519636,-0.00760962,-0.00093305,0.00311777,0.00 211667,0.00724500,0.00699737,-0.01583195,0.02985485,-0.00105497,-0.000 87303,-0.00229397,0.00057325,-0.00020641,0.00034316,-0.00006070,-0.000 36876,0.00000965,0.00009872,-0.00027993,0.00001579,0.00001342,-0.00000 876,0.00001328,-0.00026961,-0.00005175,0.00026810,-0.00075397,-0.00003 374,-0.00186189,0.00133941,0.01106473,-0.02202743,0.00738769,-0.085415 87,0.02666276,-0.00634493,-0.00710730,0.01723650,-0.00082889,-0.001210 35,0.00084712,-0.00254327,-0.00047042,-0.00074835,-0.00011743,0.000057 65,0.00020525,-0.00012883,0.00010481,0.00002940,-0.00001930,0.00001342 ,-0.00001763,-0.00004651,0.00002418,-0.00005101,0.00001613,-0.00001430 ,0.00002972,-0.00001449,0.00000500,-0.00000556,0.00002497,-0.00001590, 0.00002041,-0.00000934,0.00000663,-0.00000109,0.00003432,-0.00001354,- 0.00000965,-0.22792141,0.37224120,-0.00010344,-0.00019430,0.00012784,0 .02644145,-0.02142408,0.00892072,0.00142124,0.00375149,-0.00357686,-0. 00764972,0.01304994,-0.01469805,0.00144913,0.00118938,-0.00253894,-0.0 0109888,0.00025072,0.00009197,0.00109873,0.00000313,-0.00029379,0.0001 3085,0.00006882,-0.00004061,0.00003776,-0.00002618,0.00003533,0.000167 01,0.00085086,-0.00033088,-0.00046646,-0.00112580,0.00055193,0.0023547 2,-0.00374943,-0.03012001,0.00542996,0.03434376,-0.17058517,0.01100652 ,0.00727999,-0.00759951,-0.00126175,-0.00060806,0.00099137,-0.00012463 ,-0.00023566,-0.00069083,0.00002482,-0.00012882,0.00045033,-0.00017951 ,-0.00003750,0.00023761,-0.00005368,0.00003938,-0.00005259,-0.00017215 ,0.00009519,-0.00009493,0.00006366,-0.00004934,0.00008586,-0.00004602, 0.00002095,-0.00001836,0.00006841,-0.00004379,0.00005213,-0.00002186,0 .00001404,-0.00002154,0.00006765,-0.00003697,0.00003260,-0.08986807,-0 .11427275,0.59815621,0.00009967,-0.00002037,-0.00015322,0.00028127,0.0 0394183,0.00167026,-0.01135201,-0.00899639,0.04721133,-0.00198013,0.00 134480,0.00128171,0.00019669,-0.00040789,-0.00086592,0.00029519,-0.000 06815,0.00004190,-0.00008747,-0.00015770,-0.00000128,-0.00006065,0.000 08235,-0.00000955,-0.00001086,0.00000827,-0.00001039,-0.00002103,0.000 04448,0.00013749,-0.00009807,0.00069585,-0.00035769,-0.00052477,-0.000 32801,-0.00179573,0.00361129,-0.00486647,0.01010967,0.00031074,0.00037 663,-0.00123081,-0.00002806,0.00018392,-0.00005836,0.00025035,0.000118 33,0.00040763,0.00001409,0.00001405,-0.00011046,0.00001907,-0.00002461 ,-0.00004606,0.00001572,-0.00001177,0.00001542,0.00004979,-0.00003125, 0.00002751,-0.00001765,0.00001648,-0.00002401,0.00001270,-0.00000629,0 .00000473,-0.00001943,0.00001270,-0.00001557,0.00000649,-0.00000467,0. 00000653,-0.00002010,0.00001300,-0.00000971,-0.23441234,0.07015036,0.1 3055081,0.56091236,-0.00015461,0.00001895,0.00013595,0.00640561,0.0013 0755,0.00332484,0.00388338,0.00916944,-0.01601168,0.00027530,-0.000487 39,0.00102526,0.00041896,0.00029475,-0.00042192,-0.00024181,0.00009141 ,-0.00001016,0.00026731,0.00005007,-0.00000965,0.00001012,0.00001094,0 .00009915,0.00002137,-0.00001418,0.00001966,-0.00000133,0.00016774,-0. 00006653,0.00005787,-0.00035613,0.00018736,-0.00079778,-0.00217876,0.0 0107184,-0.00961169,0.00907493,0.00357012,-0.00024500,-0.00111951,0.00 165285,-0.00071011,-0.00001821,-0.00023059,-0.00008878,-0.00048754,-0. 00045378,0.00001816,-0.00006633,0.00024343,-0.00009489,0.00000743,0.00 002592,-0.00003023,0.00002133,-0.00002903,-0.00009299,0.00005201,-0.00 005011,0.00003352,-0.00002785,0.00004409,-0.00002409,0.00001140,-0.000 00814,0.00003648,-0.00002334,0.00002863,-0.00001277,0.00000837,-0.0000 1271,0.00003741,-0.00001715,0.00001734,0.08716056,-0.09625784,-0.03118 533,-0.26468325,0.36681049,0.00001061,0.00011437,-0.00004588,-0.003403 99,0.00700188,-0.00352995,0.01699995,0.00470564,-0.03267400,0.00335514 ,0.00000257,-0.00434070,-0.00032509,-0.00004122,0.00045955,0.00035432, -0.00014454,-0.00009845,-0.00040157,-0.00004004,0.00008100,0.00023731, 0.00002499,0.00001507,-0.00002193,0.00001571,-0.00001985,0.00000669,-0 .00029804,0.00009970,0.00010526,0.00012549,-0.00000217,0.00039520,0.00 297995,-0.00163588,0.02296858,-0.00509754,-0.02150750,-0.00186057,-0.0 0074301,-0.00206795,0.00009692,-0.00029262,0.00010460,0.00035761,0.000 42384,0.00013669,-0.00000402,0.00007188,-0.00025727,0.00019153,-0.0000 1315,-0.00003073,0.00003081,-0.00002311,0.00002965,0.00008887,-0.00005 461,0.00005725,-0.00003374,0.00002840,-0.00004470,0.00002389,-0.000010 65,0.00000952,-0.00003738,0.00002456,-0.00003078,0.00001465,-0.0000080 2,0.00001270,-0.00004009,0.00002203,-0.00001859,0.08797527,-0.00303749 ,-0.18665092,-0.08767568,-0.16857221,0.65415293,0.00014996,0.00001468, -0.00016754,0.00359623,-0.00246156,-0.00172229,-0.21250424,0.06998457, 0.11281815,0.00038799,0.00141981,-0.00331503,0.00011574,-0.00027146,-0 .00030474,0.00010424,-0.00018544,-0.00003823,-0.00030134,-0.00017423,0 .00013947,0.00019557,0.00024114,-0.00034710,-0.00003961,0.00002746,-0. 00003519,0.00002326,0.00008263,0.00006936,0.00019893,0.00063912,-0.000 11428,-0.00008948,-0.00036564,0.00080484,-0.00117233,0.00461085,0.0037 6740,-0.00029525,0.00009232,-0.00100150,0.00008680,0.00001374,-0.00010 837,-0.00008650,0.00021713,0.00062615,0.00004918,0.00005526,-0.0002996 4,0.00013654,-0.00005423,0.00004520,0.00005501,-0.00003922,0.00005117, 0.00013337,-0.00007076,0.00007071,-0.00005192,0.00004037,-0.00006343,0 .00003538,-0.00001665,0.00001067,-0.00005773,0.00003823,-0.00005126,0. 00002656,-0.00001579,0.00001979,-0.00006461,0.00003394,-0.00001550,0.0 1413104,-0.02143877,0.02336269,-0.10194754,0.01429372,0.03786603,0.531 52069,-0.00004821,0.00005059,0.00003706,-0.00204833,0.00113336,-0.0007 1207,0.07035691,-0.07370116,-0.03123988,-0.00019631,-0.00052226,0.0016 7180,-0.00036725,-0.00013594,0.00019332,0.00015414,0.00005564,0.000011 14,0.00005740,0.00015675,0.00005760,-0.00007787,-0.00016283,0.00014680 ,0.00000892,-0.00000675,0.00000734,0.00000768,-0.00004938,0.00002739,- 0.00000769,-0.00017292,0.00017954,0.00013260,-0.00041857,0.00137495,0. 00526020,0.00440402,0.00022438,-0.00019345,0.00019647,-0.00106695,0.00 002690,-0.00009631,0.00004845,0.00033061,0.00009442,-0.00015322,-0.000 03062,0.00000942,0.00002497,0.00001454,0.00003592,-0.00005443,-0.00001 225,0.00000890,-0.00001105,-0.00002745,0.00000985,-0.00001018,0.000010 97,-0.00000813,0.00001029,-0.00000597,0.00000338,-0.00000086,0.0000112 9,-0.00000786,0.00001198,-0.00000708,0.00000409,-0.00000458,0.00001420 ,-0.00000895,0.00000258,-0.03732787,0.02353821,-0.00435618,0.03699445, -0.11682629,0.08088739,-0.23449066,0.36696062,-0.00007966,0.00001993,0 .00002445,-0.00205862,-0.00043119,0.00372155,0.11232294,-0.03093879,-0 .14635489,-0.00015401,-0.00062537,0.00197556,0.00026294,0.00023442,-0. 00020443,-0.00029345,0.00009977,-0.00001332,0.00019040,0.00006471,0.00 002623,-0.00017890,-0.00016251,0.00015305,0.00002366,-0.00001713,0.000 02147,-0.00011268,0.00002284,-0.00010862,-0.00011056,-0.00027927,0.000 23358,-0.00029903,-0.00089184,0.00011369,0.00237135,0.00134489,0.00089 410,0.00030534,0.00029999,-0.00068491,-0.00048730,-0.00003609,-0.00028 965,0.00039098,0.00003782,-0.00023680,-0.00000643,-0.00002707,0.000134 16,-0.00010479,0.00004501,-0.00003709,-0.00003307,0.00002388,-0.000030 31,-0.00006970,0.00003445,-0.00004054,0.00002761,-0.00002131,0.0000334 8,-0.00001987,0.00000958,-0.00000586,0.00003262,-0.00002170,0.00002908 ,-0.00001660,0.00000902,-0.00000976,0.00003618,-0.00001872,0.00000179, 0.05935137,-0.02848904,-0.03036054,-0.01547371,0.11752258,-0.30851517, -0.07870459,-0.16274735,0.64678565,-0.00006125,-0.00000831,0.00007866, 0.00203985,0.00537632,-0.00345463,-0.03779276,0.03080876,-0.00370077,0 .00034301,-0.00039988,0.00020811,-0.00031334,0.00003598,0.00032931,0.0 0007561,0.00009496,-0.00003040,0.00011024,0.00017316,-0.00000231,-0.00 002544,-0.00009191,0.00009836,0.00001291,-0.00000913,0.00001243,0.0000 2973,-0.00003971,-0.00000973,-0.00000265,-0.00030180,0.00013887,0.0002 7081,-0.00014730,0.00011267,-0.00170959,0.00023805,0.00010586,0.000337 23,0.00012989,0.00043308,0.00011272,-0.00001336,0.00013057,-0.00001151 ,-0.00011863,-0.00028843,-0.00001044,-0.00002332,0.00011677,-0.0000321 1,0.00002330,0.00001699,-0.00001840,0.00001324,-0.00001749,-0.00004937 ,0.00002774,-0.00002297,0.00001976,-0.00001553,0.00002410,-0.00001323, 0.00000590,-0.00000377,0.00002022,-0.00001320,0.00001690,-0.00000771,0 .00000474,-0.00000696,0.00002139,-0.00001157,0.00000645,-0.04195520,0. 02859909,0.00154947,0.02860348,0.00632330,-0.05291727,-0.19305275,0.10 532222,-0.03100480,0.53689706,0.00001229,-0.00000874,-0.00000982,0.003 23788,0.00231587,0.00693165,0.01746087,-0.00672616,-0.00012082,-0.0002 2782,0.00015550,0.00011149,0.00009877,0.00007065,0.00000974,-0.0001186 9,-0.00003008,-0.00003733,-0.00003744,-0.00000554,0.00007938,0.0000006 3,0.00001868,-0.00002353,-0.00000236,0.00000206,-0.00000227,-0.0000297 5,0.00004478,-0.00001622,0.00003872,0.00000166,0.00010854,-0.00005515, 0.00008248,-0.00017490,0.00000476,-0.00114551,-0.00064183,-0.00001299, -0.00005758,0.00012707,-0.00007474,0.00006557,-0.00001696,-0.00004502, 0.00001706,0.00004731,0.00000167,0.00000419,-0.00001112,-0.00000931,-0 .00000829,-0.00000233,0.00000339,-0.00000264,0.00000328,0.00000822,-0. 00000444,0.00000296,-0.00000310,0.00000291,-0.00000374,0.00000215,-0.0 0000102,0.00000052,-0.00000327,0.00000215,-0.00000295,0.00000139,-0.00 000083,0.00000147,-0.00000330,0.00000247,-0.00000129,0.02873200,-0.017 07982,-0.00146690,-0.00761839,-0.00816086,0.04282842,0.12816447,-0.173 31138,0.06610010,-0.23931120,0.35094836,0.00005296,0.00001841,-0.00004 797,0.00168561,0.00353912,-0.00344242,0.02760715,-0.02140567,0.0113878 7,0.00006757,0.00027893,-0.00062150,0.00009808,-0.00000990,-0.00020606 ,0.00019838,-0.00006976,0.00007553,-0.00020081,-0.00010803,0.00010095, 0.00008952,0.00007957,-0.00007973,-0.00001296,0.00000946,-0.00001274,- 0.00003994,-0.00006756,0.00007089,0.00001549,0.00038240,-0.00010246,-0 .00009232,0.00057294,-0.00034999,0.00066246,-0.00090704,-0.00014193,-0 .00050182,-0.00004114,-0.00028710,0.00014315,0.00003839,-0.00003000,-0 .00002851,0.00009674,0.00026655,0.00000122,0.00003365,-0.00014427,0.00 007211,-0.00002501,-0.00001212,0.00001875,-0.00001381,0.00001784,0.000 05271,-0.00002844,0.00002685,-0.00002133,0.00001669,-0.00002586,0.0000 1450,-0.00000642,0.00000421,-0.00002200,0.00001423,-0.00001766,0.00000 833,-0.00000453,0.00000651,-0.00002305,0.00001197,-0.00000575,0.003414 57,-0.00264006,0.00285905,-0.02060847,0.02043328,-0.01020667,-0.085008 23,0.10323738,-0.16450002,-0.11501561,-0.16867380,0.69719273,0.0000950 6,0.00000315,-0.00009119,-0.01188313,-0.00852707,0.04733636,0.00169559 ,0.00337625,0.00141900,-0.00040180,0.00151070,-0.00226788,0.00013440,- 0.00013097,0.00008684,-0.00012246,-0.00012147,-0.00007712,0.00000948,- 0.00011877,0.00008702,0.00009834,0.00009816,-0.00006025,-0.00000833,0. 00000631,-0.00000846,0.00001128,0.00011684,-0.00003595,-0.00013090,0.0 0009613,-0.00024093,-0.00024137,0.00028485,0.00099266,-0.00164669,0.00 405849,0.00144164,-0.00049032,-0.00022424,-0.00021141,0.00004098,0.000 00897,-0.00004706,0.00000421,0.00006881,0.00011927,0.00001406,0.000012 38,-0.00009865,0.00005295,-0.00003607,0.00001888,0.00001222,-0.0000089 4,0.00001118,0.00003128,-0.00001483,0.00001483,-0.00001304,0.00000957, -0.00001575,0.00000878,-0.00000359,0.00000170,-0.00001364,0.00000864,- 0.00001116,0.00000612,-0.00000282,0.00000264,-0.00001531,0.00000728,0. 00000246,0.02852269,-0.00826922,-0.01998664,-0.01169137,-0.00143461,0. 02406353,-0.04078947,0.03434655,-0.01685025,-0.24620174,0.07423248,0.1 4247842,0.56904611,-0.00002125,0.00000828,0.00000539,0.00502565,0.0080 8781,-0.01877777,0.00575833,0.00204558,0.00359499,0.00008517,-0.000880 31,0.00186286,0.00022845,-0.00002209,0.00004073,-0.00031308,0.00000983 ,-0.00006388,0.00014532,-0.00002310,-0.00001038,-0.00011379,-0.0000235 4,0.00004712,0.00000209,-0.00000118,0.00000194,0.00000009,0.00016358,- 0.00006045,0.00002812,-0.00013999,-0.00008511,-0.00031093,-0.00036307, 0.00029387,0.00517090,0.00142636,-0.00037395,0.00014758,0.00034449,-0. 00071708,-0.00002858,0.00002315,-0.00000395,0.00015098,0.00008331,0.00 000515,-0.00001640,0.00000419,0.00001345,-0.00002485,0.00000586,-0.000 04858,-0.00000295,0.00000176,-0.00000218,-0.00000404,-0.00000060,-0.00 000194,0.00000213,-0.00000075,0.00000099,-0.00000070,0.00000073,0.0000 0071,0.00000216,-0.00000160,0.00000264,-0.00000223,0.00000094,0.000000 41,0.00000416,-0.00000120,-0.00000430,0.00624228,-0.00880866,0.0207451 2,-0.00165441,0.00042659,0.00437257,0.01845805,-0.00816711,-0.01315117 ,0.09365426,-0.09906089,-0.03634016,-0.27284911,0.37354314,-0.00002011 ,-0.00002438,0.00001719,0.01562977,0.00402203,-0.03197825,-0.00403769, 0.00726009,-0.00340632,0.00056868,-0.00028799,-0.00032972,-0.00052954, 0.00011205,0.00030958,0.00030090,0.00001541,0.00001910,0.00004225,0.00 014752,0.00003626,-0.00003587,-0.00002300,0.00000169,0.00000644,-0.000 00478,0.00000687,0.00003957,-0.00014114,0.00000675,-0.00011547,-0.0001 0192,0.00012556,0.00067711,-0.00030573,0.00009855,-0.00147680,0.001802 36,0.00294676,0.00080638,0.00030215,-0.00019355,0.00010379,-0.00007311 ,-0.00006779,0.00001235,-0.00005511,-0.00011492,0.00001430,-0.00002591 ,0.00007894,-0.00002841,0.00001645,0.00004001,-0.00000951,0.00000711,- 0.00000928,-0.00002825,0.00001724,-0.00001244,0.00001206,-0.00000942,0 .00001461,-0.00000823,0.00000340,-0.00000242,0.00001138,-0.00000731,0. 00000835,-0.00000354,0.00000196,-0.00000336,0.00001083,-0.00000595,0.0 0000340,-0.05379924,0.04305142,-0.01225686,0.02441502,0.00393007,-0.04 753818,0.02033354,-0.03833698,0.05652768,0.09803297,-0.00552138,-0.194 54887,-0.09538211,-0.15777679,0.64289673,-0.00034867,-0.00003647,0.000 37999,-0.19107538,0.06999557,0.09783861,0.00297503,-0.00203302,-0.0009 6746,0.00068656,-0.00248483,0.00526260,0.00032231,0.00071042,0.0001399 8,-0.00096377,0.00005756,0.00001658,-0.00005679,0.00027397,-0.00012454 ,-0.00021520,-0.00004445,-0.00023192,0.00000401,-0.00000383,0.00000710 ,-0.00018248,0.00017338,-0.00023599,0.00077660,-0.00188232,-0.00002852 ,0.00119869,-0.00204876,0.00029111,0.00767203,0.00017073,-0.00968145,0 .00221395,-0.00097347,0.00065022,-0.00091074,-0.00040425,-0.00047126,- 0.00094146,0.00014564,0.00004081,-0.00001397,-0.00001088,0.00028274,-0 .00022794,0.00004480,-0.00013890,-0.00000781,0.00000627,-0.00000623,-0 .00001699,0.00000677,-0.00002575,0.00000827,-0.00000365,0.00001545,-0. 00000909,0.00000277,-0.00000102,0.00001293,-0.00000648,0.00000567,-0.0 0000667,-0.00000021,0.00000525,0.00001472,-0.00000242,-0.00002377,-0.1 7996444,0.11635491,-0.07585076,-0.03872091,0.01779541,0.02051608,-0.01 239090,0.01460271,-0.01747754,0.01435597,-0.02020049,0.02245190,-0.098 77288,0.01309901,0.03859068,0.49214885,0.00013658,0.00002223,-0.000185 84,0.06883375,-0.07248423,-0.02834772,-0.00246685,0.00147959,-0.000836 13,-0.00024894,0.00061844,-0.00061067,0.00014807,-0.00045279,-0.001681 30,0.00052480,-0.00001135,0.00019606,0.00019771,-0.00020736,0.00017894 ,0.00002396,0.00000300,-0.00012152,-0.00000995,0.00000697,-0.00001095, 0.00009662,0.00003562,0.00014109,-0.00108344,0.00015811,-0.00095402,-0 .00084645,-0.00025829,-0.00007674,0.00415287,-0.00560861,0.01191377,0. 00044721,-0.00000891,-0.00087057,0.00047412,-0.00032309,0.00013210,0.0 0035355,0.00009304,0.00031880,0.00003953,0.00002298,-0.00019725,0.0000 9318,0.00000294,0.00001796,0.00001508,-0.00001061,0.00001418,0.0000478 0,-0.00001689,0.00002487,-0.00001878,0.00001457,-0.00002336,0.00001256 ,-0.00000694,0.00000224,-0.00001903,0.00001228,-0.00001385,0.00000625, -0.00000407,0.00000303,-0.00002132,0.00000858,0.00000128,0.09617196,-0 .16252858,0.09508798,0.03316083,-0.00712533,-0.03756903,0.01547434,-0. 02534638,0.03069656,-0.03682422,0.02545191,-0.00191639,0.03738608,-0.1 1645003,0.08147705,-0.22182712,0.35825488,0.00022739,0.00009212,-0.000 25156,0.10120843,-0.03057901,-0.13555280,-0.00105034,-0.00113110,0.003 66131,0.00040668,0.00388987,-0.00750342,0.00020084,-0.00012889,-0.0009 0323,-0.00005149,0.00001608,-0.00002765,0.00046082,-0.00012919,0.00031 896,0.00023104,0.00002897,0.00021412,0.00000307,-0.00000184,0.00000095 ,0.00019004,0.00017571,-0.00005732,-0.00143539,-0.00025937,-0.00076529 ,-0.00267729,0.00180890,-0.00010529,-0.02091326,0.01863898,-0.00734617 ,-0.00313435,0.00028183,-0.00074169,0.00006255,-0.00024447,0.00033113, 0.00092499,-0.00011039,-0.00024657,0.00002118,-0.00001504,-0.00015154, 0.00018355,-0.00006005,0.00009771,-0.00000328,0.00000188,-0.00000438,- 0.00001575,0.00000995,0.00000888,0.00000432,-0.00000505,0.00000122,-0. 00000090,0.00000199,-0.00000123,0.00000078,-0.00000151,0.00000332,0.00 000193,0.00000223,-0.00000882,-0.00000256,-0.00000273,0.00002389,-0.02 433843,0.06077347,-0.15956061,-0.01537476,-0.01303959,0.05522527,-0.01 855865,0.03121009,-0.04519360,0.06060950,-0.02803096,-0.03339827,-0.01 678757,0.12087721,-0.31097821,-0.07212679,-0.16520139,0.65011174,-0.00 000525,0.00000319,0.00000319,0.00001356,-0.00002617,-0.00006811,0.0000 6005,-0.00001917,-0.00004496,0.00004282,-0.00014346,-0.00001775,0.0010 1657,-0.00278417,0.00036723,-0.00996144,0.00164125,-0.00177063,-0.0117 5973,-0.00165240,-0.00052841,-0.00002556,-0.00002738,0.00000867,0.0000 0410,-0.00000220,0.00000354,-0.34064686,-0.04103223,-0.03106906,-0.000 53290,0.00182559,-0.00223437,0.00001485,0.00063361,-0.00043144,-0.0001 8962,0.00016636,0.00016692,0.00005496,-0.00006813,-0.00007356,-0.00005 122,-0.00001870,0.00003454,0.00005328,-0.00000066,-0.00005411,-0.00000 170,-0.00000397,0.00002622,-0.00000969,0.00000701,-0.00000966,-0.00000 560,0.00000353,-0.00000518,-0.00001474,0.00000757,-0.00000844,0.000005 43,-0.00000397,0.00000659,-0.00000352,0.00000197,-0.00000118,0.0000060 9,-0.00000414,0.00000557,-0.00000251,0.00000196,-0.00000222,0.00000693 ,-0.00000329,0.00000264,-0.00000675,-0.00003697,0.00002826,-0.00003491 ,0.00000907,-0.00001447,-0.00005600,0.00003155,0.00003160,0.00002136,- 0.00000965,-0.00001573,-0.00001154,-0.00000887,0.00003017,-0.00001893, 0.00001447,0.00004807,0.36258227,0.00000100,0.00000269,-0.00000072,-0. 00001650,0.00002995,-0.00002250,0.00001703,-0.00000362,-0.00001427,0.0 0002879,-0.00014851,-0.00006060,-0.00417830,-0.00276486,0.00459829,-0. 02381813,-0.00073675,-0.00703279,0.02260778,0.00365896,-0.00038451,-0. 00001437,-0.00001172,0.00000061,0.00000245,-0.00000117,0.00000141,-0.0 3846678,-0.05379914,0.00737438,0.00236358,-0.00245076,0.00553190,-0.00 138004,0.00178149,0.00018593,0.00019185,0.00022239,0.00011849,0.000007 53,0.00001037,-0.00000928,-0.00000937,-0.00000273,0.00001536,0.0000291 6,0.00000439,-0.00002867,-0.00000038,-0.00000364,0.00001382,-0.0000080 8,0.00000455,-0.00000079,-0.00000307,0.00000187,-0.00000274,-0.0000101 4,0.00000517,-0.00000610,0.00000328,-0.00000254,0.00000400,-0.00000208 ,0.00000116,-0.00000094,0.00000381,-0.00000266,0.00000378,-0.00000194, 0.00000162,-0.00000139,0.00000493,-0.00000213,0.00000289,0.00000174,-0 .00003514,0.00002983,-0.00001480,0.00001890,-0.00002133,-0.00001769,0. 00000171,0.00001963,0.00000294,0.00000765,-0.00001242,0.00000080,0.000 00757,-0.00001066,0.00002684,-0.00002852,-0.00000772,0.04227611,0.0535 4752,0.00000140,-0.00000218,-0.00000217,0.00000068,-0.00001944,-0.0000 0599,0.00001028,-0.00000104,-0.00000504,-0.00005257,-0.00002961,-0.000 04800,0.00163933,0.00579237,0.00352559,0.01391629,-0.00252413,-0.00133 963,-0.01468990,-0.00510123,-0.00335197,0.00000714,0.00001333,-0.00000 681,-0.00000117,-0.00000005,-0.00000104,-0.03313482,0.00720000,-0.0409 4793,-0.00279381,0.00512903,0.00244171,0.00012430,-0.00006190,0.001711 09,0.00043570,0.00003987,-0.00005861,-0.00004949,0.00010006,0.00008390 ,0.00003867,0.00002180,-0.00002423,-0.00002303,-0.00000534,0.00002509, 0.00000237,0.00000012,-0.00000994,0.00000037,-0.00000180,0.00000781,0. 00000153,-0.00000045,0.00000130,0.00000430,-0.00000196,0.00000193,-0.0 0000168,0.00000082,-0.00000188,0.00000087,-0.00000061,0.00000001,-0.00 000160,0.00000117,-0.00000157,0.00000031,-0.00000062,0.00000049,-0.000 00203,0.00000038,-0.00000031,0.00001166,0.00003828,-0.00003020,-0.0000 0165,-0.00000048,-0.00000573,-0.00000919,-0.00000756,0.00002210,-0.000 01058,0.00000855,0.00000359,0.00001031,0.00000284,-0.00000859,-0.00001 009,0.00000844,0.00001648,0.03553668,-0.01034118,0.03703775,0.00000106 ,-0.00000067,0.00000071,-0.00104537,-0.00029574,-0.00012380,0.00000158 ,-0.00000043,0.00000011,0.00001136,0.00000387,0.00003878,0.00363463,-0 .00369674,0.00321711,0.00135734,-0.00202290,0.00044307,-0.01663256,0.0 1012182,-0.00815619,0.00000676,0.00000868,-0.00000367,-0.00000058,0.00 000063,-0.00000076,-0.00401502,-0.00250329,-0.00037540,-0.27405710,0.0 9226265,-0.09565577,0.00065349,0.00016593,-0.00010686,0.00005114,0.000 12156,-0.00011193,0.00000242,0.00001436,0.00001042,0.00000459,-0.00000 128,-0.00000727,-0.00001703,0.00000083,0.00001315,0.00000079,0.0000004 5,-0.00000526,0.00000063,-0.00000083,0.00000383,0.00000095,-0.00000081 ,0.00000095,0.00000224,-0.00000125,0.00000118,-0.00000108,0.00000082,- 0.00000111,0.00000064,-0.00000033,0.00000016,-0.00000102,0.00000065,-0 .00000082,0.00000037,-0.00000012,0.00000043,-0.00000090,0.00000079,-0. 00000034,-0.00010508,0.00009921,0.00004315,-0.00004076,0.00001255,0.00 000667,-0.00000391,0.00003323,0.00002756,-0.00002927,-0.00001044,0.000 01472,-0.00005668,-0.00000486,0.00014883,0.00067650,-0.00031819,-0.000 28576,-0.00046218,0.00092938,-0.00081118,0.29034351,0.00000966,-0.0000 0061,-0.00000972,-0.00108824,0.00015754,0.00054663,-0.00026581,0.00010 215,0.00019019,-0.00010538,0.00010429,-0.00012232,0.02464319,-0.005560 37,0.00504812,-0.00000132,-0.00182968,0.00516141,-0.01283377,0.0083036 5,-0.00979310,0.00001375,0.00001951,-0.00002645,-0.00000363,0.00000213 ,-0.00000358,-0.00460450,-0.00071516,0.00351593,0.08820684,-0.08671481 ,0.05137518,0.00107426,0.00038322,-0.00070955,0.00010981,-0.00039549,0 .00024378,-0.00001057,-0.00001634,-0.00003571,0.00001553,0.00000974,-0 .00001712,-0.00003646,0.00000953,0.00006371,0.00000387,0.00000484,-0.0 0002590,0.00000895,-0.00000355,0.00000159,0.00000520,-0.00000336,0.000 00487,0.00001373,-0.00000720,0.00000713,-0.00000551,0.00000394,-0.0000 0657,0.00000351,-0.00000185,0.00000103,-0.00000569,0.00000382,-0.00000 489,0.00000197,-0.00000156,0.00000188,-0.00000635,0.00000271,-0.000001 75,0.00009484,0.00005993,0.00030105,0.00007319,0.00003655,-0.00005903, 0.00021217,-0.00012107,-0.00009262,-0.00006651,0.00007296,0.00002007,- 0.00002839,0.00015831,-0.00012973,0.00112562,-0.00073577,-0.00097814,- 0.00051358,0.00118574,-0.00020576,-0.09519643,0.08534272,0.00000425,-0 .00000087,-0.00000077,-0.00050013,-0.00008968,-0.00023301,-0.00009299, 0.00004123,0.00006614,0.00013105,-0.00015273,-0.00011920,-0.01435688,0 .00242467,-0.00671248,-0.00079812,0.00467005,0.00326419,0.00542504,-0. 00567641,0.00023039,0.00000627,-0.00000249,-0.00000369,0.00000075,-0.0 0000071,0.00000031,0.00100854,0.00378329,0.00433095,-0.09253288,0.0506 9642,-0.07327877,-0.00102480,-0.00102256,-0.00078931,0.00005330,0.0000 8034,0.00047164,0.00000175,0.00000765,-0.00001824,0.00000856,0.0000073 0,0.00000639,-0.00000353,0.00001471,0.00001173,-0.00000023,0.00000006, -0.00000723,0.00000199,0.00000011,-0.00000059,-0.00000084,0.00000079,- 0.00000086,-0.00000082,0.00000128,-0.00000158,-0.00000038,-0.00000036, 0.00000029,-0.00000019,0.00000005,-0.00000060,0.00000060,-0.00000045,0 .00000094,-0.00000054,0.00000040,-0.00000071,0.00000074,-0.00000082,0. 00000156,0.00008246,0.00023323,0.00015171,0.00003683,0.00004273,-0.000 03198,0.00008310,-0.00004041,-0.00006216,0.00005367,0.00005749,-0.0000 0699,-0.00003556,0.00003798,-0.00001517,0.00014879,-0.00071599,-0.0002 1620,0.00006654,0.00002306,0.00097696,0.10192250,-0.05443690,0.0719024 9,0.00173744,-0.00034007,-0.00119047,-0.00010884,-0.00015133,0.0002432 0,0.00007243,-0.00000619,-0.00005469,-0.05259889,-0.03282215,0.0959841 3,0.00005837,-0.00053074,0.00023107,0.00015949,0.00024029,0.00001787,- 0.00007075,0.00002659,-0.00005845,-0.00153265,0.00193184,-0.00326717,- 0.00014043,0.00009196,-0.00012830,-0.00009118,-0.00004234,0.00000460,- 0.00009792,0.00008268,-0.00007792,-0.00013774,0.00042806,-0.00005061,0 .00086662,0.02055817,-0.03602734,-0.00034617,0.00047319,-0.00135192,-0 .00034087,-0.00059133,-0.00007520,-0.00932421,0.00212094,-0.00037884,0 .00134168,0.00003314,-0.00190731,0.00226905,-0.00118187,0.00387894,0.0 0019813,-0.00013592,0.00019589,0.00062332,-0.00025386,0.00035161,-0.00 032868,0.00020901,-0.00021722,0.00010539,-0.00006158,0.00000833,-0.000 20870,0.00016110,-0.00023370,0.00004719,-0.00006286,0.00017260,-0.0002 8961,0.00010231,-0.00048502,-0.00616386,0.00465791,-0.00078679,-0.0006 5003,-0.00000123,0.00121822,0.00031088,0.00002353,-0.00008226,-0.00000 971,-0.00008414,0.00012113,-0.00057273,0.00037731,0.00001914,0.0011829 1,0.00027262,-0.00194756,-0.00000192,-0.00000213,0.00000839,0.00000328 ,-0.00000479,-0.00000658,0.06203372,0.00180028,-0.00020535,-0.00064856 ,-0.00027988,0.00009352,-0.00004535,0.00030658,-0.00008041,-0.00027107 ,-0.01030137,-0.10679309,0.16772448,0.00005863,-0.00032888,0.00001092, -0.00007028,0.00055355,-0.00002397,0.00049603,0.00043325,-0.00025815,0 .00030950,-0.00269235,-0.00137163,-0.00009230,0.00005827,-0.00007874,- 0.00017952,0.00019524,-0.00013463,0.00006163,-0.00048020,0.00028427,-0 .00168613,-0.00007095,0.00173876,0.00247903,-0.01803313,0.02477870,-0. 00041412,0.00210531,-0.00062418,-0.00035962,0.00017643,0.00023325,-0.0 0113840,0.00243761,-0.00207570,0.00077228,0.00009244,-0.00048688,0.000 88214,-0.00109360,0.00202159,0.00013329,-0.00007797,0.00007723,0.00012 113,-0.00007886,-0.00007556,-0.00008619,0.00004294,-0.00005609,0.00003 790,-0.00000185,-0.00004507,-0.00012754,0.00008031,-0.00014360,0.00017 805,-0.00005745,-0.00010886,-0.00028605,0.00011151,0.00039315,0.002403 92,-0.00093538,-0.00067897,0.00027498,0.00024361,-0.00123014,-0.000566 25,0.00035209,0.00045499,0.00010698,0.00003128,-0.00024986,-0.00001903 ,-0.00005981,-0.00000749,0.00031445,0.00031213,0.00047712,0.00005817,0 .00004681,-0.00000322,-0.00001705,-0.00002071,0.00000985,0.00462632,0. 12492503,-0.00244015,0.00089021,0.00141348,0.00008708,-0.00009118,0.00 001886,-0.00024761,0.00007785,0.00023842,0.05850749,0.18777615,-0.3606 5960,-0.00001252,0.00022117,-0.00038985,0.00030537,0.00002013,-0.00000 341,-0.00022355,-0.00008725,0.00013992,-0.00315052,-0.00129060,-0.0019 5840,0.00014245,-0.00009914,0.00012355,-0.00006109,-0.00012103,0.00003 944,0.00005714,0.00019682,-0.00020759,0.00210006,-0.00134849,0.0022502 8,-0.00548797,0.00553487,-0.00888974,0.00213913,-0.00071659,0.00008523 ,-0.00023184,0.00043909,-0.00078825,0.00395632,-0.00327077,0.00657599, -0.00156501,0.00036890,0.00064566,-0.00063957,0.00086191,-0.00477045,- 0.00020346,0.00013762,-0.00014240,-0.00024001,0.00002332,-0.00002105,0 .00017995,-0.00009449,0.00005496,-0.00003358,0.00000468,0.00005896,0.0 0017328,-0.00011523,0.00025635,-0.00023838,0.00006725,0.00000646,0.000 31483,-0.00027081,-0.00015202,0.00032787,0.00033915,0.00021481,0.00007 154,-0.00001118,0.00009570,0.00018139,-0.00001509,-0.00020269,-0.00005 287,0.00001563,0.00006019,0.00009428,-0.00013333,0.00000640,-0.0000716 3,0.00033482,0.00023139,-0.00002689,-0.00002273,0.00000384,0.00000309, 0.00003152,-0.00000133,-0.05442915,-0.18892572,0.36748896,0.00130939,- 0.00017936,-0.00000276,0.00141436,0.00165080,-0.00208406,0.00013789,-0 .00006747,-0.00008720,-0.00837419,-0.00232984,0.00005319,0.00029878,-0 .00017602,0.00023610,0.00010139,0.00009942,-0.00006102,0.00001749,-0.0 0000546,0.00004875,0.00042560,0.00019258,0.00085109,0.00000024,0.00000 027,-0.00000006,0.00006888,-0.00001483,-0.00000460,-0.00006798,-0.0000 5537,0.00003418,0.00033260,0.00082560,0.00002534,-0.01807351,0.0177534 7,-0.00683778,-0.20680022,0.12035360,-0.05006571,0.00173967,-0.0015421 4,0.00060496,0.00313879,-0.00439637,0.00282194,-0.00057055,-0.00013079 ,-0.00001444,0.00061775,0.00003930,0.00034203,-0.00000025,-0.00000037, -0.00000198,-0.00005229,0.00005557,0.00014132,0.00001901,-0.00003352,0 .00000898,-0.00001526,0.00000240,0.00000564,0.00000445,-0.00000145,-0. 00000449,0.00000038,-0.00000347,-0.00000002,-0.00001224,0.00000852,0.0 0000321,0.00101500,0.00037701,-0.00064747,-0.00011580,0.00007976,0.000 24888,-0.00010400,0.00008203,-0.00017616,0.00012385,-0.00008547,-0.000 01494,0.00016610,-0.00011960,0.00006064,-0.00210446,0.00016116,0.00189 019,0.00000888,0.00000707,-0.00001108,-0.00001232,-0.00004709,-0.00000 841,0.00059657,-0.00058396,0.00135049,0.22316596,-0.00047034,0.0004971 7,0.00000309,0.00128468,-0.00519317,0.00157678,0.00016815,-0.00007229, -0.00011678,-0.00588612,-0.00006296,0.00003556,0.00022231,0.00012028,0 .00008129,0.00001696,0.00004274,-0.00002043,0.00005464,0.00001237,0.00 002091,-0.00030412,0.00015135,0.00173604,0.00000427,-0.00000278,0.0000 0436,0.00002345,0.00002307,-0.00001851,-0.00006129,-0.00007474,0.00004 632,-0.00027317,0.00027716,-0.00026088,-0.01050712,0.00978533,-0.00482 201,0.12200108,-0.13941564,0.04160450,0.01990763,-0.01746164,0.0040938 2,0.00637892,-0.00557238,0.00014590,0.00036857,-0.00026917,0.00019062, 0.00036311,0.00048509,-0.00007156,-0.00000577,0.00000332,-0.00000501,- 0.00013065,-0.00000619,0.00011929,0.00003451,-0.00004407,0.00001038,-0 .00001033,0.00000412,0.00001991,0.00000399,-0.00000283,0.00000100,-0.0 0000082,-0.00000065,0.00000176,-0.00000071,0.00001268,-0.00001327,0.00 067863,0.00051765,-0.00040166,0.00002681,-0.00000280,0.00006758,-0.000 11279,0.00006016,-0.00000403,0.00001442,-0.00006047,-0.00005338,0.0003 1561,-0.00008661,-0.00009380,-0.00202718,0.00083060,0.00156636,0.00000 798,0.00000044,-0.00000780,-0.00001863,-0.00004844,-0.00001265,-0.0000 0358,-0.00048945,0.00054420,-0.13060034,0.15780468,0.00011870,0.000015 10,0.00018563,-0.00095451,0.00255877,-0.00060866,-0.00014445,0.0000638 5,0.00008793,0.00219625,0.00019632,0.00099584,0.00015526,-0.00006365,0 .00001842,-0.00000245,0.00003109,-0.00005536,0.00004314,0.00001982,-0. 00002715,0.00203590,0.00247904,-0.00640328,-0.00001682,0.00001223,-0.0 0001552,0.00001410,0.00002419,0.00000353,0.00000681,-0.00003953,0.0000 5517,-0.00053787,0.00011733,-0.00016665,0.00239424,-0.00325640,-0.0000 8638,-0.04700711,0.03888870,-0.06320054,0.01670961,-0.01365725,0.00408 556,-0.02731965,0.01844897,-0.00879657,-0.00024619,0.00008494,-0.00031 407,-0.00147915,0.00026672,0.00008928,0.00002183,-0.00001719,0.0000195 6,0.00038846,-0.00010258,-0.00057331,-0.00017969,0.00010977,-0.0000540 0,0.00004991,0.00000109,-0.00006589,-0.00001750,0.00000987,-0.00001370 ,0.00000656,0.00000186,0.00000420,0.00001381,-0.00000963,0.00002047,0. 00007927,-0.00043705,0.00040472,-0.00002142,0.00010166,-0.00012040,0.0 0013053,-0.00011913,0.00003723,-0.00007255,0.00008927,0.00002718,-0.00 013888,-0.00001695,-0.00008031,0.00166887,0.00008147,-0.00132247,0.000 00344,0.00000986,0.00000193,0.00000719,0.00002413,0.00000945,0.0004100 9,0.00014172,-0.00046139,0.05176739,-0.04295674,0.07698571,0.00691138, 0.00129390,-0.01396388,-0.00001079,0.00002387,0.00000839,0.00002029,-0 .00000540,-0.00001982,-0.00000165,-0.00033221,0.00039223,0.00001385,0. 00002095,0.00001973,-0.00000817,0.00000105,-0.00000398,0.00001499,0.00 000263,-0.00000028,-0.00402183,0.00221058,0.00477648,0.00003801,-0.000 03865,0.00005613,0.00000275,0.00000723,-0.00000584,-0.00000722,-0.0000 1444,0.00000994,0.00000182,-0.00004952,-0.00005742,-0.00038756,0.00017 656,-0.00066330,0.00169364,0.00044428,0.00013565,0.00002810,0.00003701 ,0.00010113,-0.00489385,0.00345978,-0.00454108,-0.13111461,-0.01123095 ,0.14177573,0.00004978,-0.00763506,0.02002300,0.00000614,0.00004406,-0 .00008322,0.00057991,-0.00103595,-0.00022913,-0.00057517,0.00020434,0. 00048162,0.00030087,-0.00016002,-0.00032614,0.00007417,-0.00007154,0.0 0009369,0.00009112,0.00003990,-0.00002858,-0.00005086,0.00002741,-0.00 001831,0.00017537,0.00005137,0.00008751,-0.00001735,0.00002764,-0.0000 3053,-0.00002336,-0.00000809,-0.00000163,0.00001344,-0.00000070,-0.000 01312,-0.00000513,-0.00000712,0.00000935,0.00001877,-0.00002112,-0.000 01151,0.00000087,0.00000030,-0.00000033,-0.00000015,-0.00000212,-0.000 00013,0.00036555,0.00026697,-0.00030737,0.00006778,-0.00014024,0.00018 790,0.13135083,-0.00648547,-0.00310486,0.00694014,-0.00002759,-0.00000 880,0.00003494,0.00000920,-0.00000189,-0.00001032,-0.00003116,0.000175 74,-0.00030166,-0.00000899,-0.00001042,0.00001639,-0.00000028,-0.00000 102,0.00000313,-0.00000008,-0.00000104,0.00000016,0.00400831,0.0054160 1,0.00056856,-0.00003686,-0.00000802,-0.00003395,-0.00000405,-0.000001 05,-0.00000016,-0.00000554,0.00000037,-0.00000327,-0.00000192,-0.00000 993,-0.00006027,0.00018346,0.00010072,-0.00039146,0.00029606,0.0022998 6,0.00079863,-0.00017993,-0.00041252,0.00063308,0.00185858,-0.00096566 ,0.00209518,-0.01205433,-0.03075407,0.03936862,0.00112887,0.00102101,- 0.00806249,0.00007040,0.00007449,0.00006795,-0.00138802,-0.00181115,-0 .00072326,0.00025432,-0.00014323,-0.00004089,-0.00007803,-0.00038926,0 .00004033,-0.00010047,0.00005577,0.00004202,0.00003981,0.00017852,-0.0 0005993,0.00011195,-0.00014793,0.00001754,0.00008422,0.00002467,0.0000 4451,0.00000576,0.00002164,-0.00004206,-0.00001622,-0.00001173,0.00000 358,0.00000277,0.00000227,-0.00000898,-0.00000581,0.00000068,0.0000013 7,0.00003914,-0.00000761,-0.00004084,-0.00000016,-0.00000045,0.0000002 4,0.00000001,0.00000004,0.00000105,-0.00024085,-0.00002287,0.00027325, -0.00013161,-0.00001448,-0.00011296,0.01203198,0.02766067,0.00844470,- 0.00066599,-0.00976742,-0.00001520,0.00003566,0.00000086,0.00003576,-0 .00001067,-0.00003333,0.00008851,0.00011806,-0.00010229,0.00001362,0.0 0002790,0.00001714,-0.00001883,0.00001049,-0.00000265,0.00003154,0.000 01286,-0.00000515,0.00091407,0.00181259,0.00121011,-0.00002129,0.00000 398,-0.00002146,0.00000181,0.00001463,-0.00001019,-0.00000562,-0.00003 166,0.00002061,-0.00002737,-0.00004176,-0.00005875,-0.00007991,-0.0001 6422,-0.00045143,0.00108963,0.00066886,0.00029984,0.00003909,0.0000263 0,0.00015186,-0.00171556,0.00128776,-0.00159133,0.14206424,0.03858840, -0.27189722,-0.00251603,-0.00008425,0.00105903,0.00005592,0.00000416,0 .00004324,0.00015484,-0.00066114,-0.00097660,-0.00117966,0.00048600,-0 .00016373,0.00008030,-0.00017053,-0.00000295,-0.00012702,0.00006267,0. 00004609,0.00006375,0.00005881,-0.00014346,0.00017600,-0.00011881,0.00 003302,0.00011882,0.00004658,0.00006953,-0.00001494,0.00003720,-0.0000 4233,-0.00004599,0.00000099,0.00001308,0.00001668,-0.00000087,-0.00001 900,-0.00001076,0.00000098,0.00000699,0.00003308,-0.00003136,-0.000017 44,0.00000271,0.00000151,-0.00000090,-0.00000057,-0.00000376,-0.000000 48,-0.00017381,-0.00006052,0.00014579,0.00004805,-0.00012482,0.0000974 9,-0.14623849,-0.04174386,0.28288027,0.00020100,-0.00019786,0.00009505 ,0.00000142,-0.00000642,0.00000230,-0.00000463,0.00000117,0.00000448,- 0.00001847,-0.00003468,0.00003387,-0.00000203,-0.00000755,0.00000167,0 .00000485,-0.00000349,-0.00000040,-0.00000713,-0.00000452,0.00000079,0 .00011890,-0.00032821,0.00045264,-0.00017250,0.00003564,-0.00037329,-0 .00000092,-0.00000335,0.00000234,-0.00000016,0.00000778,-0.00000413,0. 00000297,0.00000495,-0.00000281,0.00000878,0.00004140,-0.00001707,0.00 005250,0.00003983,0.00002684,-0.00000822,-0.00002706,0.00001538,-0.000 12558,0.00005907,-0.00013592,-0.00021572,0.00023588,-0.00116283,-0.001 22582,-0.00065854,-0.00114498,-0.00052799,0.00047150,0.00077633,-0.002 95575,0.00257105,0.00048098,-0.26495686,0.09230372,0.09075977,-0.01388 840,0.00582579,0.00957499,0.00094449,0.00397301,-0.00288747,0.00037020 ,-0.00049976,-0.00020885,0.00224047,0.00164628,0.00171653,-0.00000246, -0.00000280,-0.00000570,0.00000159,-0.00000362,0.00000301,0.00000577,- 0.00000119,-0.00000328,-0.00000226,0.00000024,0.00000261,0.00000195,-0 .00000086,-0.00000131,-0.00000376,0.00000378,0.00000126,-0.00000068,-0 .00000012,0.00000044,0.00000022,0.00000086,0.00000052,0.00004016,0.000 03770,-0.00005297,-0.00000376,-0.00000088,0.00001256,-0.00083899,0.000 63851,-0.00128429,0.28146731,-0.00006074,-0.00016663,-0.00003195,-0.00 000063,0.00000357,-0.00000257,0.00000533,-0.00000162,-0.00000503,0.000 01724,0.00000609,-0.00001215,0.00000270,0.00000478,-0.00000276,-0.0000 0366,0.00000249,-0.00000224,0.00000582,0.00000417,-0.00000167,-0.00004 109,-0.00006663,-0.00005763,-0.00002123,-0.00026961,0.00022436,-0.0000 0022,0.00000173,-0.00000129,-0.00000004,-0.00000664,0.00000406,-0.0000 0323,-0.00000892,0.00000308,-0.00002035,-0.00000721,-0.00001759,0.0000 2744,0.00006574,0.00003191,-0.00000002,0.00001562,0.00000250,-0.000040 12,-0.00002542,-0.00002419,0.00023898,-0.00009356,0.00023059,-0.001466 88,-0.00232637,-0.00065547,0.00077734,0.00038509,-0.00041221,-0.003145 50,0.00363810,0.00190537,0.09246615,-0.07377755,-0.03150459,0.01197986 ,-0.00151144,-0.00624769,0.00385867,0.00512811,0.00337025,-0.00039783, -0.00066899,0.00025386,0.00175652,0.00514336,0.00188960,0.00001085,0.0 0000294,0.00000723,-0.00000237,0.00000352,-0.00000480,-0.00000582,0.00 000105,0.00000368,0.00000220,-0.00000044,-0.00000271,-0.00000167,0.000 00006,0.00000147,0.00000186,-0.00000190,-0.00000053,0.00000044,0.00000 024,0.00000007,-0.00000014,-0.00000039,0.00000029,-0.00002178,-0.00000 557,0.00001307,0.00000034,0.00000186,-0.00000812,0.00051807,0.00068600 ,0.00065902,-0.10379417,0.06763751,-0.00022203,0.00009868,0.00005922,- 0.00000228,-0.00000850,0.00000690,-0.00001202,0.00000372,0.00001042,-0 .00005845,-0.00001420,0.00002525,-0.00000465,-0.00001352,0.00000513,0. 00000781,-0.00000400,0.00000193,-0.00001578,-0.00000731,0.00000140,-0. 00006128,-0.00002211,0.00029485,-0.00002145,0.00005381,-0.00042185,-0. 00000011,-0.00000729,0.00000506,0.00000036,0.00001569,-0.00000921,0.00 000518,0.00001729,-0.00000533,0.00006471,0.00002400,0.00002743,-0.0000 5666,0.00003159,-0.00002017,-0.00000801,-0.00005340,0.00002911,-0.0001 1856,-0.00004206,0.00020490,-0.00011698,0.00020110,-0.00094104,0.00024 854,-0.00111914,0.00106342,-0.00093453,0.00041837,0.00077818,0.0269017 0,-0.01135562,-0.00471131,0.09203756,-0.03180268,-0.09511356,-0.018775 75,0.00751017,0.00995559,-0.00235959,0.00318871,-0.00171010,-0.0004916 9,0.00027337,-0.00093347,0.00039541,0.00245513,-0.00559822,-0.00002303 ,-0.00000446,-0.00001679,0.00000481,-0.00000907,0.00000914,0.00001325, -0.00000238,-0.00000647,-0.00000483,0.00000080,0.00000496,0.00000262,- 0.00000006,-0.00000268,-0.00000091,0.00000410,-0.00000173,-0.00000143, -0.00000091,0.00000042,0.00000023,0.00000135,-0.00000021,0.00007448,-0 .00000857,-0.00000787,-0.00000068,-0.00000002,0.00000067,-0.00158623,0 .00058870,-0.00078220,-0.09627204,0.03148971,0.09732550,-0.00005815,0. 00002864,-0.00002124,0.00000035,0.00000304,-0.00000221,0.00000278,-0.0 0000094,-0.00000250,0.00001384,0.00001071,-0.00001561,0.00000076,0.000 00304,-0.00000102,-0.00000197,0.00000103,-0.00000072,0.00000309,0.0000 0172,-0.00000062,-0.00033708,0.00007841,-0.00039353,-0.00000460,0.0003 4556,-0.00030744,0.00000041,0.00000146,-0.00000096,0.00000025,-0.00000 340,0.00000214,-0.00000145,-0.00000323,0.00000135,-0.00000951,-0.00001 140,0.00000024,-0.00003042,0.00003466,0.00000135,0.00000289,0.00000941 ,0.00000329,0.00008586,0.00000351,-0.00008869,0.00001773,0.00001354,0. 00003794,0.00083977,-0.00010587,-0.00066104,0.00036298,-0.00230475,0.0 0105665,-0.00134851,0.00487882,-0.00177287,0.00836863,0.00210332,-0.02 066321,-0.06954966,0.00146367,0.06566679,-0.00250568,-0.00358536,0.026 52581,-0.00386782,0.00450220,0.00089661,-0.00073908,0.00010073,-0.0003 8390,0.00000383,0.00000101,0.00000369,-0.00000129,0.00000197,-0.000002 19,-0.00000310,0.00000084,0.00000155,0.00000122,-0.00000025,-0.0000013 8,-0.00000090,0.00000008,0.00000075,0.00000046,-0.00000117,0.00000029, 0.00000024,0.00000023,0.00000001,-0.00000008,-0.00000027,0.,-0.0000247 5,-0.00001029,0.00001907,0.00000388,0.00000504,-0.00001691,-0.00001462 ,-0.00001082,-0.00000619,0.00007419,-0.00212946,-0.00017348,0.06887497 ,0.00006847,-0.00001569,0.00002503,0.00000031,-0.00000321,0.00000117,- 0.00000289,0.00000075,0.00000252,-0.00001383,-0.00001315,0.00001375,-0 .00000092,-0.00000450,0.00000101,0.00000253,-0.00000152,-0.00000052,-0 .00000495,-0.00000223,0.00000002,0.00012871,-0.00042668,0.00013768,0.0 0017999,0.00043935,0.00020859,-0.00000008,-0.00000266,0.00000189,-0.00 000001,0.00000484,-0.00000260,0.00000175,0.00000423,-0.00000109,0.0000 1079,0.00001732,-0.00000480,0.00003124,0.00001820,0.00000450,-0.000000 03,-0.00001461,0.00001167,-0.00010956,-0.00000275,0.00005501,-0.000014 14,0.00001464,-0.00002547,-0.00056621,0.00039530,0.00048206,-0.0018610 1,-0.00267687,-0.00134746,0.00512285,0.00504814,0.00272023,-0.00404499 ,0.00218841,0.01341217,0.00147122,-0.04413319,0.03310538,0.00246029,0. 00362633,-0.01074628,0.00414169,0.00393131,0.00048180,0.00018933,-0.00 079349,-0.00007648,-0.00000279,-0.00000214,-0.00000425,0.00000099,-0.0 0000224,0.00000212,0.00000339,-0.00000055,-0.00000171,-0.00000129,0.00 000005,0.00000143,0.00000096,-0.00000039,-0.00000078,-0.00000161,0.000 00187,0.00000069,-0.00000053,-0.00000022,0.00000038,0.00000006,0.00000 054,0.00000023,0.00002396,0.00001183,-0.00001996,0.00000228,-0.0000001 7,0.00001031,-0.00000156,-0.00002489,-0.00000988,-0.00214808,-0.003171 81,-0.00107062,-0.00491129,0.03583577,-0.00006320,0.00007630,-0.000135 53,0.00000010,0.00000748,-0.00000499,0.00000857,-0.00000248,-0.0000078 9,0.00002907,0.00002789,-0.00003370,0.00000418,0.00000923,-0.00000328, -0.00000624,0.00000452,-0.00000156,0.00001070,0.00000668,-0.00000187,- 0.00034666,0.00014694,-0.00030136,0.00039787,-0.00012148,0.00023139,0. 00000002,0.00000413,-0.00000295,-0.00000019,-0.00001144,0.00000664,-0. 00000622,-0.00001059,0.00000398,-0.00002333,-0.00003048,-0.00000378,-0 .00002981,0.00001509,0.00001621,0.00000892,0.00002881,-0.00000892,0.00 001048,0.00003879,-0.00009873,0.00003038,-0.00000080,0.00000961,0.0008 5593,-0.00023728,-0.00038808,-0.00088832,-0.00040525,-0.00009678,-0.00 246502,0.00290437,0.00036008,0.00717031,0.00021255,-0.01330551,0.06650 028,0.03278479,-0.32543583,-0.00135939,0.00238889,-0.00550519,0.002269 48,-0.00008731,0.00148407,-0.00052027,-0.00004114,0.00058392,0.0000108 3,0.00000424,0.00001059,-0.00000315,0.00000571,-0.00000598,-0.00000984 ,0.00000210,0.00000574,0.00000367,-0.00000063,-0.00000397,-0.00000272, 0.00000060,0.00000215,0.00000263,-0.00000372,-0.00000023,0.00000099,0. 00000040,-0.00000033,-0.00000024,-0.00000104,-0.00000008,-0.00004920,- 0.00003144,0.00004800,0.00000297,0.00000471,-0.00001943,0.00001534,-0. 00001412,-0.00000390,-0.00035404,-0.00101276,0.00078700,-0.07116730,-0 .03666823,0.34233002,-0.00011498,0.00008316,-0.00011475,0.00000234,0.0 0000527,-0.00000570,0.00000908,-0.00000311,-0.00000762,0.00003901,0.00 001793,-0.00003215,0.00000285,0.00000857,-0.00000421,-0.00000529,0.000 00259,-0.00000162,0.00001111,0.00000473,-0.00000122,-0.00002388,0.0000 7015,-0.00008348,0.00028111,0.00005681,0.00039147,0.00000010,0.0000054 6,-0.00000363,0.00000008,-0.00001089,0.00000662,-0.00000553,-0.0000106 2,0.00000455,-0.00003013,-0.00002217,-0.00000696,-0.00000314,-0.000010 43,0.00001617,0.00000578,0.00003177,-0.00001385,-0.00002382,0.00002796 ,-0.00000507,-0.00012072,0.00004079,-0.00027507,-0.00058024,0.00002963 ,0.00101241,-0.00054839,-0.00146285,-0.00086883,0.00083112,0.00400530, -0.00268693,0.00031522,-0.00034175,-0.00067138,0.00240865,0.00143947,0 .00164747,-0.00212906,0.00251066,-0.00129460,-0.27377241,0.09277827,0. 08914952,-0.01225650,0.00535050,0.00942786,0.00001124,0.00000358,0.000 01070,-0.00000352,0.00000586,-0.00000673,-0.00000982,0.00000257,0.0000 0525,0.00000314,-0.00000059,-0.00000345,-0.00000206,0.00000030,0.00000 148,0.00000021,-0.00000230,0.00000129,0.00000105,0.00000085,-0.0000001 6,-0.00000016,-0.00000080,0.00000031,-0.00005629,-0.00002507,0.0000505 6,0.00000052,0.00000204,-0.00000968,0.00001017,0.00000219,0.00001166,- 0.00031052,-0.00042781,-0.00002480,-0.00007978,0.00034079,0.00001458,0 .28602478,0.00010554,-0.00002989,0.00010881,-0.00000201,-0.00000327,0. 00000292,-0.00000514,0.00000151,0.00000375,-0.00002971,-0.00001189,0.0 0001471,-0.00000024,-0.00000584,0.00000216,0.00000241,-0.00000014,-0.0 0000103,-0.00000954,-0.00000111,-0.00000095,0.00003745,-0.00000959,0.0 0010430,0.00023194,0.00048096,-0.00001791,0.00000091,-0.00000638,0.000 00434,-0.00000042,0.00000771,-0.00000465,0.00000403,0.00000709,-0.0000 0111,0.00002045,0.00001540,0.00000531,0.00000060,0.00000661,-0.0000096 7,-0.00000388,-0.00001832,0.00000789,0.00002798,-0.00000450,-0.0000070 0,-0.00001826,-0.00024435,0.00009513,0.00050016,-0.00002359,-0.0006470 6,-0.00191373,-0.00287433,-0.00079534,0.00387334,0.00533008,0.00348742 ,-0.00036522,-0.00060067,0.00031310,0.00179093,0.00487830,0.00191148,- 0.00385613,0.00374521,0.00268088,0.09298761,-0.07367325,-0.03005091,0. 01159145,-0.00075634,-0.00609079,-0.00000692,-0.00000292,-0.00000680,0 .00000169,-0.00000421,0.00000379,0.00000544,-0.00000089,-0.00000219,-0 .00000168,0.00000002,0.00000175,0.00000081,-0.00000030,-0.00000069,0.0 0000040,0.00000148,-0.00000070,-0.00000107,-0.00000121,0.00000062,-0.0 0000011,0.00000075,-0.00000017,0.00003464,0.00002362,-0.00003786,-0.00 000041,-0.00000094,0.00000527,-0.00000519,0.00001337,-0.00000324,-0.00 042720,-0.00095616,-0.00027632,-0.00002119,0.00060604,0.00022183,-0.10 240844,0.06726658,-0.00010127,0.00002834,-0.00001877,0.00000181,0.0000 0089,-0.00000207,0.00000258,-0.00000121,-0.00000170,0.00001986,0.00000 015,-0.00000920,-0.00000029,0.00000226,-0.00000135,-0.00000099,-0.0000 0064,-0.00000082,0.00000267,0.00000011,0.,0.00004488,-0.00001437,-0.00 001498,-0.00032085,0.00030594,-0.00009385,0.00000066,0.00000214,-0.000 00125,0.00000031,-0.00000227,0.00000165,-0.00000026,-0.00000291,0.0000 0136,-0.00001438,-0.00000238,-0.00000322,-0.00000143,-0.00000245,0.000 00487,-0.00000005,0.00001080,-0.00000449,0.00003754,0.00000403,-0.0000 0804,-0.00017871,0.00010458,-0.00026373,-0.00072696,0.00016298,0.00081 505,0.00104939,-0.00169057,0.00097061,-0.00214877,0.00330401,-0.002098 07,-0.00051554,0.00023522,-0.00063719,0.00030420,0.00250854,-0.0055203 2,0.02644940,-0.01064484,-0.00600291,0.08822420,-0.02948694,-0.0918674 8,-0.01820184,0.00710492,0.01047715,0.00000383,0.00000052,0.00000332,- 0.00000138,0.00000198,-0.00000242,-0.00000240,0.00000088,0.00000070,0. 00000057,-0.00000010,-0.00000072,-0.00000017,-0.00000019,0.00000014,-0 .00000122,-0.00000007,0.00000121,0.00000021,0.00000045,0.00000017,-0.0 0000004,-0.00000005,0.00000021,-0.00002592,-0.00000016,0.00001160,0.00 000034,0.00000054,-0.00000380,-0.00000279,0.00000405,0.00001361,-0.000 05290,-0.00027590,0.00009634,0.00154910,-0.00051197,-0.00034714,-0.095 30469,0.02999379,0.09373363,0.00071848,-0.00002694,-0.00019796,0.00000 119,-0.00001638,0.00000987,-0.00002628,0.00000810,0.00002214,-0.000101 18,-0.00017979,0.00018167,-0.00000500,-0.00002239,0.00000911,0.0000161 7,-0.00000917,0.00000229,-0.00003313,-0.00001477,0.00000364,-0.0003188 8,-0.00000942,0.00047676,-0.00041050,0.00006957,0.00002001,0.00000104, -0.00001664,0.00001120,-0.00000099,0.00003271,-0.00001942,0.00002424,0 .00002193,-0.00001260,-0.00004678,0.00015511,-0.00004326,0.00001183,0. 00003594,-0.00000453,-0.00001950,-0.00006553,0.00001955,-0.00053931,0. 00024427,-0.00080749,0.00015362,-0.00005178,-0.00004209,0.00014080,-0. 00188123,0.00078098,0.00070567,0.00026903,-0.00106016,-0.00134976,-0.0 0378511,0.02675995,-0.00382178,0.00451894,0.00121593,-0.00104030,0.000 20251,-0.00033934,-0.00088690,0.00455474,-0.00211994,0.00766624,0.0023 3151,-0.02078472,-0.06914119,0.00052398,0.06633572,-0.00000520,-0.0000 1998,-0.00002242,0.00000830,-0.00001621,0.00001777,0.00003061,-0.00000 821,-0.00001849,-0.00000869,0.00000101,0.00001035,0.00000842,-0.000004 21,-0.00000362,-0.00001348,0.00001164,0.00000790,-0.00000326,-0.000002 59,0.00000097,0.00000033,0.00000283,-0.00000021,0.00023470,0.00042633, -0.00045907,0.00000616,-0.00001317,0.00003050,0.00009011,-0.00005772,- 0.00001576,-0.00026974,-0.00008019,0.00158250,-0.00007669,-0.00049830, -0.00004537,0.00012448,-0.00214665,-0.00008721,0.06813948,-0.00019582, 0.00021384,0.00023262,-0.00000745,0.00001258,-0.00000587,0.00002447,-0 .00000803,-0.00002205,-0.00014454,0.00026229,-0.00022709,0.00001049,0. 00001141,-0.00000672,-0.00001378,0.00001523,-0.00000597,0.00002204,0.0 0001963,-0.00000895,0.00111499,-0.00049283,-0.00003769,0.00012687,-0.0 0029873,-0.00005155,-0.00000390,0.00000572,-0.00000432,0.00000032,-0.0 0002537,0.00001484,-0.00003046,-0.00001982,0.00001785,0.00018189,-0.00 017232,0.00001490,0.00000698,0.00003910,0.00002320,-0.00000154,0.00004 789,0.00000126,0.00006259,-0.00033906,0.00024213,-0.00037200,0.0001671 5,0.00000175,-0.00125036,-0.00257611,-0.00063125,-0.00007542,0.0005890 1,0.00081904,0.00171991,0.00468371,-0.01035830,0.00427977,0.00397813,0 .00056745,0.00006520,-0.00079062,-0.00017589,0.00465958,0.00486262,0.0 0254286,-0.00369513,0.00143539,0.01360175,0.00036231,-0.04357942,0.031 75653,-0.00002511,0.00002622,0.00001745,-0.00000862,0.00000990,-0.0000 1609,-0.00002938,0.00000976,0.00002097,0.00000800,-0.00000134,-0.00001 050,-0.00001158,0.00000611,0.00000329,0.00002298,-0.00001101,-0.000017 83,0.00000225,0.00000112,-0.00000019,-0.00000067,-0.00000178,-0.000000 02,0.00014482,-0.00069077,0.00084653,-0.00000813,0.00000197,-0.0000229 3,-0.00007949,-0.00006857,-0.00001693,0.00023744,0.00034116,-0.0005809 9,-0.00048651,-0.00086108,-0.00019783,-0.00208254,-0.00316633,-0.00113 411,-0.00451066,0.03636981,-0.00022013,0.00007398,0.00005157,0.0000049 0,-0.00000609,-0.00000120,-0.00001054,0.00000303,0.00000903,0.00016008 ,-0.00031927,0.00018345,0.00000058,-0.00000392,-0.00000035,0.00000591, -0.00000174,-0.00000215,-0.00001200,-0.00000235,0.00000065,-0.00257312 ,0.00148955,-0.00025806,-0.00024641,0.00008461,-0.00008278,-0.00000021 ,-0.00000775,0.00000461,0.00000009,0.00001085,-0.00000670,0.00002353,- 0.00000124,0.00000397,-0.00014789,0.00008839,-0.00000466,0.00002468,0. 00002537,0.00000379,-0.00001541,-0.00000710,0.00000867,-0.00009626,-0. 00012780,0.00022471,0.00026570,-0.00002553,-0.00007606,-0.00073576,-0. 00000955,-0.00136934,0.00049129,0.00005156,-0.00059192,0.00091568,0.00 196725,-0.00719877,0.00227532,0.00007550,0.00123727,-0.00013585,-0.000 26020,0.00059140,-0.00228172,0.00269306,0.00059479,0.00638398,0.000572 40,-0.01317802,0.06776485,0.03128499,-0.32435400,0.00002260,-0.0000210 6,-0.00000629,0.00000227,-0.00000564,0.00000502,0.00001356,-0.00000354 ,-0.00000940,-0.00000283,-0.00000012,0.00000432,0.00000608,-0.00000414 ,-0.00000053,-0.00001430,0.00000748,0.00001312,-0.00000127,-0.00000126 ,0.00000049,-0.00000006,0.00000128,-0.00000001,-0.00005355,0.00059291, -0.00021965,0.00000630,0.00000061,0.00000245,-0.00001558,-0.00001181,- 0.00002268,-0.00001259,0.00019748,-0.00043188,-0.00007950,-0.00019307, -0.00015045,-0.00031361,-0.00102143,0.00077589,-0.07142994,-0.03716515 ,0.34424501,0.00003027,-0.00002445,-0.00000284,-0.00146715,0.00132050, -0.00011696,-0.00031017,-0.00203409,-0.00143612,0.00076548,-0.00005533 ,-0.00138779,-0.00004561,0.00010294,0.00003681,0.00001956,0.00001601,0 .00002476,-0.00002450,-0.00001896,0.00003892,0.00015281,0.00009473,-0. 00012185,-0.00000423,0.00000239,-0.00000349,-0.00000412,0.00000382,0.0 0002820,-0.00002936,0.00001877,-0.00001263,0.00016837,0.00014129,-0.00 035898,-0.00200715,-0.00036032,-0.00258362,0.00002367,-0.00003176,0.00 050163,0.00004907,0.00004675,0.00004383,-0.00023805,-0.00002090,-0.000 03349,0.00001843,-0.00000404,-0.00002406,0.00003432,-0.00002508,0.0000 6922,0.00000576,-0.00000353,0.00000455,0.00000999,-0.00000090,0.000004 06,-0.00000495,0.00000246,-0.00000305,0.00000195,-0.00000122,-0.000000 58,-0.00000480,0.00000350,-0.00000557,0.00000432,-0.00000221,0.0000005 7,-0.00000821,0.00000178,0.00000336,-0.01241175,0.01385061,-0.00914457 ,-0.19038934,0.13682048,-0.07034395,0.00452954,-0.00208827,0.00351192, 0.00195825,0.00141812,0.00167650,-0.00028860,-0.00071719,0.00031806,0. 00060902,0.00207275,0.00452772,-0.00000255,-0.00000609,-0.00000227,0.0 0000157,-0.00002676,-0.00000683,0.00033948,-0.00060445,-0.00015112,0.0 0010809,0.00004007,-0.00002717,0.00001236,0.,-0.00000005,0.00000115,-0 .00000016,0.00000068,-0.00000033,0.00000057,-0.00000107,-0.00000089,0. 00000107,-0.00000023,0.00000808,-0.00000703,0.00000509,0.19813837,0.00 001293,-0.00002968,0.00000907,0.00040403,-0.00003630,0.00023914,-0.002 00204,-0.00182754,-0.00205065,-0.00127872,-0.00046081,0.00351511,0.000 07304,0.00008372,0.00017988,-0.00003091,0.00003572,0.00000998,-0.00004 785,-0.00000436,-0.00000925,-0.00004921,-0.00000713,0.00003885,-0.0000 0005,-0.00000061,-0.00000019,-0.00005594,-0.00007584,0.00004533,0.0000 3714,-0.00001014,-0.00001902,0.00041282,0.00036930,-0.00063401,-0.0012 7268,-0.00348675,0.00003140,0.00011609,-0.00006847,0.00056357,0.000036 72,0.00006106,0.00001340,-0.00013816,-0.00005378,0.00003876,-0.0000112 3,-0.00000847,0.00002765,-0.00002166,-0.00000636,-0.00000907,0.,0.0000 0063,-0.00000033,-0.00000351,0.00000405,-0.00000325,0.00000138,-0.0000 0145,0.00000163,-0.00000055,0.00000005,-0.00000072,0.00000129,-0.00000 069,0.00000124,-0.00000059,-0.00000018,-0.00000106,0.00000155,-0.00000 284,0.00000366,0.00521479,-0.00222559,0.00224026,0.13704624,-0.1553040 6,0.07256601,0.00790867,-0.00227082,0.00138592,0.00128098,0.00306329,0 .00294412,-0.00091588,-0.00037226,-0.00037618,0.00285198,0.00440924,0. 00035302,-0.00000340,-0.00000222,-0.00000190,0.00000036,0.00000894,-0. 00000134,-0.00041178,-0.00005511,0.00011961,-0.00000839,-0.00001262,-0 .00000764,0.00000505,0.00001000,0.00000819,0.00000010,0.00000039,-0.00 000069,0.00000026,0.00000005,0.00000010,0.00000077,0.00000005,0.000000 79,-0.00000100,0.00000228,0.00000052,-0.14943882,0.15876820,-0.0000872 0,0.00002231,0.00007114,0.00186555,-0.00118128,-0.00005315,-0.00164650 ,-0.00195234,0.00295153,0.00187705,0.00128088,-0.00638134,0.00013033,0 .00002205,0.00013756,-0.00010790,0.00007856,-0.00001164,0.00004593,0.0 0005662,-0.00005833,-0.00018953,-0.00018014,0.00017895,0.00001038,-0.0 0000788,0.00001018,-0.00003893,-0.00000197,0.00001963,0.00002652,-0.00 006516,0.00005844,-0.00039482,0.00013681,-0.00015184,-0.00064925,-0.00 136203,0.00027592,-0.00024164,0.00018098,0.00040555,0.00006153,-0.0000 0342,0.00008199,0.00014787,-0.00004577,-0.00013526,-0.00003177,-0.0000 0209,0.00009005,-0.00007071,0.00004852,-0.00007372,-0.00001500,0.00001 093,-0.00001320,-0.00003000,0.00001341,-0.00001443,0.00001361,-0.00001 008,0.00001419,-0.00000838,0.00000360,-0.00000077,0.00001458,-0.000009 64,0.00001360,-0.00000855,0.00000361,-0.00000289,0.00001770,-0.0000088 8,-0.00000536,0.01093489,-0.01120223,0.01148689,-0.07097079,0.07313025 ,-0.09119661,-0.01989144,0.01723551,-0.00513921,0.00204116,0.00272866, -0.00453126,0.00086260,-0.00071225,-0.00084838,0.00288310,0.00131847,- 0.00143296,0.00000404,0.00000679,0.00000115,-0.00000193,0.00002634,0.0 0000845,-0.00025019,0.00053457,-0.00038287,-0.00019241,-0.00010718,0.0 0006806,-0.00000405,0.00000667,0.00001030,-0.00000248,0.00000187,-0.00 000254,0.00000096,-0.00000104,0.00000319,0.00000237,-0.00000062,0.,-0. 00001147,0.00001561,-0.00000748,0.07503831,-0.08097748,0.09484581,0.00 000138,0.00000050,-0.00000114,-0.00072659,-0.00015050,0.00212373,0.001 09555,-0.00334133,-0.00029813,0.00007219,-0.00006599,-0.00011501,-0.00 001332,-0.00000321,-0.00000986,0.00001349,-0.00000060,0.00000296,0.000 01149,0.00000334,0.00000780,0.00000275,0.00000534,0.00000393,0.0000002 9,-0.00000041,0.00000043,0.00000359,0.00000171,-0.00000039,-0.00002098 ,-0.00000292,0.00000103,-0.00001929,0.00000353,-0.00002234,-0.00013717 ,-0.00006731,-0.00014369,-0.00001849,-0.00001415,0.00002526,0.00000376 ,-0.00000221,0.00000419,0.00000621,-0.00001489,-0.00001313,-0.00000028 ,-0.00000291,0.00000501,0.00000195,-0.00000108,0.00000281,-0.00000053, 0.00000050,-0.00000060,-0.00000216,0.00000140,-0.00000066,0.00000081,- 0.00000086,0.00000102,-0.00000056,0.00000025,-0.00000020,0.00000077,-0 .00000046,0.00000054,-0.00000010,0.00000007,-0.00000040,0.00000050,-0. 00000061,0.00000073,-0.00119047,-0.00000463,0.00024864,-0.00165834,0.0 0495540,-0.00039528,0.00631508,0.00667240,-0.01984849,-0.05276906,0.00 099600,0.03112190,0.00161591,-0.00981153,0.02239925,-0.00066705,0.0047 2624,0.00208178,0.00000184,-0.00000026,-0.00000106,-0.00000176,-0.0000 2006,-0.00000481,0.00003352,-0.00003832,-0.00000730,0.00004016,0.00003 228,-0.00002042,0.00000119,0.00000022,0.00000105,-0.00000007,0.0000001 6,-0.00000023,0.00000009,0.,0.00000016,0.00000016,0.00000002,0.0000000 7,0.,0.00000011,0.00000020,0.00025979,0.00026913,-0.00098267,0.0479383 3,-0.00000302,0.00000050,0.00000206,0.00041946,0.00030796,-0.00072500, -0.00313522,-0.00106642,-0.00184536,-0.00009974,-0.00009277,0.00011309 ,0.00001532,-0.00000676,-0.00001589,-0.00001184,0.00000120,0.00000642, 0.00000817,-0.00000020,0.00000171,-0.00001984,-0.00000381,0.00001659,0 .00000069,-0.00000074,0.00000066,-0.00000674,0.00000949,-0.00000373,0. 00000327,-0.00001151,-0.00000054,-0.00002762,-0.00002058,-0.00003693,- 0.00009956,-0.00023963,-0.00004544,-0.00000618,-0.00002015,0.00003533, -0.00001099,-0.00000478,-0.00000503,0.00000798,-0.00001912,0.00000668, -0.00000306,-0.00000276,0.00000940,-0.00000563,0.00000130,-0.00000826, -0.00000102,0.00000088,-0.00000093,-0.00000214,0.00000118,-0.00000087, 0.00000085,-0.00000086,0.00000100,-0.00000061,0.00000024,-0.00000005,0 .00000103,-0.00000065,0.00000096,-0.00000062,0.00000019,-0.00000028,0. 00000112,-0.00000081,-0.00000024,0.00024469,-0.00085682,-0.00078895,0. 00542885,0.00077567,0.00210872,-0.00437356,-0.00131075,0.01864330,0.00 161176,-0.07450107,0.09737800,0.00030784,0.00549366,-0.01013263,0.0043 0496,0.00416870,0.00070037,0.00000015,0.00000075,-0.00000015,0.0000020 6,0.00000864,0.00000411,-0.00003642,0.00004208,-0.00000773,-0.00000033 ,-0.00000935,0.00000086,0.,0.00000185,0.00000164,-0.00000013,0.0000001 9,-0.00000020,0.00000010,0.,0.00000022,0.00000024,0.00000006,0.0000000 5,-0.00000070,0.00000125,-0.00000046,-0.00023497,-0.00015301,0.0008439 9,-0.00194926,0.06968146,0.00001303,-0.00000243,-0.00001113,0.00063581 ,0.00019208,-0.00122620,-0.00076999,-0.00154291,0.00080567,0.00000106, 0.00008385,-0.00024404,0.00000263,-0.00002931,-0.00000458,0.00000660,- 0.00002058,0.00000381,-0.00003074,-0.00002063,0.00000827,0.00001798,0. 00002315,-0.00002668,-0.00000312,0.00000216,-0.00000303,-0.00000490,0. 00000821,0.00000354,0.00003093,0.00004032,-0.00002266,0.00003593,0.000 03413,-0.00002673,-0.00013131,-0.00010104,0.00008533,0.00000095,-0.000 03151,-0.00001263,0.00000893,0.00000269,-0.00001086,-0.00003479,0.0000 1134,0.00005744,0.00000338,0.00000376,-0.00002235,0.00001009,-0.000005 87,0.00000314,0.00000445,-0.00000313,0.00000414,0.00001063,-0.00000530 ,0.00000530,-0.00000429,0.00000327,-0.00000509,0.00000287,-0.00000140, 0.00000074,-0.00000458,0.00000303,-0.00000396,0.00000195,-0.00000118,0 .00000144,-0.00000505,0.00000248,-0.00000064,-0.00022552,-0.00045951,0 .00041105,-0.00142377,0.00282540,0.00106862,0.00592756,0.00106944,-0.0 0827735,0.02977392,0.09819540,-0.30947622,-0.00119649,0.00605224,-0.01 085816,0.00295937,0.00022673,0.00212866,-0.00000520,-0.00000094,-0.000 00075,0.00000258,0.00003152,0.00001030,0.00000119,-0.00005514,0.000027 14,-0.00001261,-0.00002376,0.00001288,-0.00000109,-0.00000006,-0.00000 288,0.00000060,-0.00000048,0.00000098,-0.00000024,0.00000031,-0.000000 87,-0.00000068,0.00000037,-0.00000004,0.00000239,-0.00000242,0.0000011 6,0.00020672,0.00001789,-0.00033698,-0.03467184,-0.10529609,0.32552592 ,0.00000729,-0.00000022,-0.00000686,-0.00035028,-0.00218812,-0.0014323 1,-0.00158726,0.00120428,-0.00010710,-0.00003144,-0.00001846,-0.000022 98,0.00000133,-0.00000645,-0.00002310,0.00003592,-0.00001621,0.0000122 6,-0.00002148,-0.00001794,0.00001428,0.00000378,0.00000875,-0.00001145 ,-0.00000196,0.00000125,-0.00000197,-0.00000445,-0.00001241,0.00000773 ,-0.00000744,0.00007351,-0.00000523,0.00000181,0.00007753,-0.00011273, 0.00026409,-0.00009366,0.00029714,-0.00001011,-0.00001273,-0.00002427, 0.00000826,-0.00000692,0.00000202,-0.00000822,0.00001423,0.00003681,0. 00000022,0.00000321,-0.00001602,0.00000643,-0.00000152,-0.00000132,0.0 0000280,-0.00000190,0.00000265,0.00000701,-0.00000369,0.00000374,-0.00 000279,0.00000209,-0.00000348,0.00000193,-0.00000095,0.00000056,-0.000 00296,0.00000195,-0.00000242,0.00000101,-0.00000072,0.00000098,-0.0000 0313,0.00000144,-0.00000074,0.00197112,0.00153332,0.00137965,-0.000307 90,-0.00066853,0.00024291,0.00109689,0.00241770,0.00459567,-0.01136943 ,0.01357882,-0.01040689,-0.18825368,0.13732611,-0.06705144,0.00350310, -0.00145781,0.00401595,-0.00000071,-0.00000184,0.00000072,0.,-0.000009 14,-0.00003443,-0.00001144,-0.00007541,-0.00000516,-0.00000530,0.00000 089,0.00001196,-0.00000149,-0.00000047,-0.00000232,0.00000042,-0.00000 025,0.00000069,-0.00000013,0.00000024,-0.00000055,-0.00000038,0.000000 27,0.00000001,0.00000132,-0.00000096,0.00000046,-0.00007348,-0.0000582 5,-0.00010020,-0.00020014,-0.00232836,-0.00110428,0.19534585,-0.000017 73,-0.00000166,0.00001708,-0.00232035,-0.00184548,-0.00195354,0.000613 48,-0.00029123,0.00004141,0.00000580,-0.00025990,0.00031479,-0.0000115 3,0.00003493,-0.00000725,0.00000028,0.00000870,0.00000598,0.00002429,0 .00001720,0.00000372,-0.00002173,-0.00002004,0.00001819,0.00000197,-0. 00000172,0.00000208,0.00000250,-0.00000445,-0.00000678,-0.00002218,-0. 00002226,0.00004488,-0.00001106,-0.00005893,-0.00006126,0.00047217,0.0 0017159,-0.00047454,0.00006109,-0.00001310,0.00010650,-0.00002483,-0.0 0000935,0.00001668,-0.00000575,-0.00002075,-0.00004754,-0.00000339,-0. 00000523,0.00002761,-0.00001465,0.00000832,-0.00000251,-0.00000297,0.0 0000235,-0.00000281,-0.00000853,0.00000432,-0.00000402,0.00000351,-0.0 0000289,0.00000421,-0.00000237,0.00000097,-0.00000054,0.00000359,-0.00 000226,0.00000284,-0.00000148,0.00000061,-0.00000084,0.00000379,-0.000 00208,0.00000010,0.00086443,0.00296283,0.00338631,-0.00080046,-0.00034 913,-0.00048607,0.00280774,0.00514391,0.00054038,0.00340690,-0.0021594 0,0.00367394,0.13667760,-0.15762739,0.07102869,0.00967165,-0.00327192, 0.00119008,0.00000495,0.00000014,-0.00000060,0.00003651,-0.00003268,0. 00000761,0.00004719,-0.00003894,-0.00007256,-0.00002327,0.00000437,0.0 0001873,0.00000198,0.00000175,0.00000346,-0.00000046,0.00000058,-0.000 00072,0.00000029,-0.00000018,0.00000072,0.00000060,-0.00000014,0.00000 011,-0.00000195,0.00000271,-0.00000122,-0.00004959,-0.00016810,-0.0000 3831,-0.00215920,-0.00220519,-0.00121732,-0.14922189,0.16002658,0.0000 2801,-0.00000253,-0.00002549,-0.00144508,-0.00198076,0.00274365,0.0013 9475,-0.00094149,0.00019178,-0.00013175,0.00044360,-0.00073849,-0.0000 1254,-0.00003470,-0.00002141,0.00007253,-0.00002027,0.00001808,-0.0000 3760,-0.00003131,0.00001691,0.00003596,0.00002432,-0.00002506,-0.00000 286,0.00000192,-0.00000283,-0.00000359,-0.00003364,0.00002289,-0.00004 133,0.00010799,-0.00003723,0.00004614,0.00016465,0.00003123,-0.0010186 6,0.00049664,0.00085334,-0.00008674,-0.00006115,0.00000026,0.00003207, -0.00000782,-0.00001672,-0.00002289,0.00001532,0.00007203,0.00000599,0 .00000527,-0.00003960,0.00001945,-0.00000761,0.00000905,0.00000419,-0. 00000291,0.00000383,0.00001277,-0.00000574,0.00000574,-0.00000522,0.00 000372,-0.00000579,0.00000321,-0.00000155,0.00000056,-0.00000503,0.000 00325,-0.00000405,0.00000210,-0.00000115,0.00000102,-0.00000569,0.0000 0259,0.,0.00234099,0.00267892,-0.00525322,0.00080993,-0.00065527,-0.00 084610,0.00364095,0.00104330,-0.00099403,0.01274934,-0.01254246,0.0104 2367,-0.06513914,0.07013626,-0.09032542,-0.02134944,0.01848300,-0.0044 1282,-0.00000155,-0.00000425,0.00000126,-0.00000964,-0.00003491,-0.000 02466,-0.00020187,-0.00003339,0.00003922,0.00001835,0.00003223,-0.0000 0755,-0.00000212,-0.00000143,-0.00000490,0.00000086,-0.00000049,0.0000 0104,-0.00000034,0.00000047,-0.00000097,-0.00000078,0.00000052,-0.0000 0017,0.00000332,-0.00000378,0.00000219,-0.00010551,-0.00004108,0.00002 929,-0.00146436,-0.00098980,0.00039869,0.06987751,-0.07612571,0.088009 56,-0.00012446,-0.00004196,0.00010028,-0.00253095,0.00022415,-0.004647 12,0.00000943,-0.00000146,-0.00000393,0.00103008,-0.00024850,0.0000557 6,-0.02693792,0.01009821,-0.00400526,-0.00065375,-0.00336258,0.0038331 4,-0.00043107,-0.00032926,0.00010433,0.00001052,-0.00000492,0.00001110 ,-0.00000002,0.00000023,-0.00000052,-0.00136553,0.00026005,-0.00085893 ,0.00140839,0.00116816,-0.00084249,-0.25240330,0.11399743,-0.00869105, -0.00022179,0.00092599,-0.00034157,0.00026109,-0.00101885,-0.00029440, -0.00002219,0.00017050,0.00015141,0.00007492,0.00027316,0.00002379,-0. 00003853,0.00002734,-0.00001033,0.00003572,-0.00000507,-0.00003588,0.0 0000034,-0.00000044,0.00000026,-0.00000332,-0.00000837,-0.00000034,-0. 00000296,0.00000213,-0.00000148,0.00000132,0.00000015,-0.00000035,-0.0 0000153,0.00000080,-0.00000051,0.00000002,0.00000113,-0.00000050,-0.00 000085,0.00000114,-0.00000044,0.00004029,0.00013385,-0.00000788,-0.000 03386,0.00001195,0.00003193,0.00000509,0.00001578,-0.00003107,0.000008 90,-0.00003074,0.00000081,0.00000293,0.00006906,0.00002213,-0.00010399 ,0.00012700,0.00063551,-0.00011496,-0.00055451,0.00006313,-0.00026326, -0.00041673,0.00037394,-0.00006224,-0.00007926,0.00014931,0.00005423,- 0.00018188,-0.00024756,0.00000024,-0.00000145,-0.00000332,0.00000115,- 0.00000020,0.00000028,-0.00000032,0.00000030,-0.00000060,-0.00000027,0 .,-0.00000016,0.00000103,-0.00000211,0.00000097,0.00001442,-0.00001694 ,-0.00001672,-0.00000251,-0.00000374,-0.00000422,0.00000923,0.00000003 ,-0.00000022,0.28265588,-0.00020775,-0.00013234,0.00018009,0.00023401, -0.00010392,0.00226887,-0.00000186,-0.00000150,-0.00002119,0.00254138, -0.00739893,-0.00439847,-0.02842355,0.01051094,-0.00313454,-0.00199052 ,-0.00302691,0.00305317,0.00041943,0.00028048,-0.00010926,-0.00028643, -0.00021100,0.00027297,-0.00000443,0.00000298,-0.00000408,-0.00187697, 0.00024429,-0.00043265,-0.00093948,0.00045622,-0.00031443,0.12489528,- 0.11786044,0.00757259,0.01907435,-0.00803524,0.00576960,0.00072440,-0. 00003805,0.00018186,-0.00019476,0.00020502,-0.00006121,0.00022305,-0.0 0004803,0.00024644,-0.00009233,0.00006804,0.00007697,-0.00002770,0.000 03099,-0.00032075,0.00000664,-0.00000473,0.00000833,0.00002764,-0.0000 3482,0.00003805,-0.00000659,0.00001030,-0.00001917,0.00001014,-0.00000 591,0.00000908,-0.00001213,0.00000786,-0.00000633,-0.00000127,-0.00000 226,0.00000707,-0.00000766,0.00000572,-0.00002113,-0.00060160,0.000442 41,0.00046522,0.00016998,0.00006765,-0.00011448,-0.00006559,-0.0000233 0,0.00012980,-0.00002764,0.00002593,-0.00001889,-0.00015005,0.00008116 ,0.00000016,0.00093110,-0.00037203,-0.00107737,-0.00022868,-0.00058138 ,-0.00002915,0.00014037,0.00007300,-0.00000772,0.00008137,0.00125571,- 0.00093527,-0.00072021,-0.00056985,-0.00045309,-0.00001659,0.00003298, 0.00000543,-0.00000067,-0.00000065,0.00000274,-0.00000010,-0.00000034, -0.00000047,-0.00000135,0.00000080,-0.00000092,-0.00000927,0.00001486, -0.00000911,-0.00010823,-0.00004373,0.00017976,-0.00000887,0.00002083, 0.00000656,-0.00000517,0.00000876,-0.00003241,-0.12114779,0.12887410,0 .00012978,0.00003602,-0.00011969,-0.00429449,0.00120167,-0.00279433,-0 .00026835,0.00009514,0.00017891,0.00186348,-0.00531476,-0.00120074,0.0 0794084,-0.00294649,-0.00011107,-0.00082780,0.00029444,0.00003086,0.00 020139,-0.00039012,-0.00010907,0.00005234,0.00023742,-0.00016637,0.000 00347,-0.00000237,0.00000288,0.00032709,0.00040333,0.00011257,0.000336 81,-0.00016270,0.00031578,-0.01282265,0.00866377,-0.04972134,0.0173095 3,-0.00792732,0.00213569,0.00020212,0.00071604,0.00089243,0.00013445,0 .00022481,-0.00020203,-0.00028725,-0.00007881,0.00019975,0.00004117,-0 .00002637,-0.00003644,-0.00007341,0.00002571,0.00015564,-0.00000498,0. 00000326,-0.00000489,-0.00001157,0.00000823,-0.00002313,-0.00000031,-0 .00000253,0.00000976,-0.00000493,0.00000323,-0.00000447,0.00000699,-0. 00000445,0.00000465,-0.00000212,0.00000214,-0.00000137,0.00000898,-0.0 0000358,-0.00000015,-0.00068015,0.00034671,0.00077329,0.00012904,0.000 15778,-0.00001922,0.00016386,-0.00015389,0.00000985,-0.00014200,0.0000 2099,0.00004217,-0.00029843,0.00023129,0.00009882,0.00273089,-0.000913 50,-0.00201851,0.00002093,0.00013548,0.00004013,-0.00023374,0.00009105 ,0.00006054,0.00013258,-0.00018360,-0.00065283,-0.00043234,-0.00045357 ,-0.00014408,-0.00000187,-0.00000836,-0.00000227,0.00000073,0.00000047 ,-0.00000060,-0.00000033,0.00000034,0.00000008,0.00000076,-0.00000045, 0.00000008,-0.00000200,-0.00000005,-0.00000515,-0.00007949,-0.00003863 ,0.00013712,-0.00003720,0.00002061,0.00003866,0.00001734,0.00001368,-0 .00004010,0.01332208,-0.00696931,0.05034818,-0.00020479,-0.00002299,0. 00006292,-0.00008595,-0.00017180,-0.00152975,0.00013477,-0.00002881,-0 .00011623,0.00050867,-0.00096364,0.00090553,-0.00025911,-0.01855049,0. 02772107,0.00302568,0.00100525,-0.00036727,-0.00213052,-0.00214200,-0. 00021253,0.00007900,-0.00042614,0.00033689,-0.00001609,0.00001055,-0.0 0001457,0.00052119,-0.00101081,0.00105827,-0.00273502,0.00261116,-0.00 010946,-0.05376153,0.01684702,-0.04307892,-0.00033960,0.00285596,0.002 79019,-0.00011404,0.00016330,-0.00036307,-0.00000692,-0.00013820,0.000 08381,-0.00077934,-0.00099775,-0.00062122,-0.00005558,0.00003501,-0.00 001588,0.00002778,-0.00011359,-0.00000772,0.00002299,-0.00001611,0.000 02282,0.00007974,-0.00003778,0.00006215,-0.00002268,0.00001953,-0.0000 3735,0.00001695,-0.00001068,0.00001017,-0.00002839,0.00002087,-0.00002 567,0.00000673,-0.00001059,0.00001384,-0.00003384,0.00002019,-0.000026 20,0.00062665,-0.00005858,0.00058585,-0.00012378,0.00000691,-0.0000958 5,-0.00008484,-0.00002010,0.00004099,0.00005433,-0.00002200,-0.0000232 0,0.00007047,0.00003356,0.00000147,-0.00084861,0.00030789,0.00080080,0 .00002668,-0.00000007,-0.00020843,-0.00001009,-0.00031235,-0.00000040, 0.00028276,0.00058239,0.00010017,0.00002037,-0.00006144,-0.00005160,0. 00000456,0.00002154,0.00000577,0.00000172,-0.00000277,0.00000654,-0.00 000099,0.00000157,-0.00000376,-0.00000482,0.00000376,-0.00000148,0.000 00539,-0.00000361,-0.00000112,0.00002935,0.00000383,0.00002633,0.00000 821,-0.00000539,-0.00001966,-0.00000952,0.00000309,0.00000265,-0.00040 781,0.00761351,-0.02461542,0.05649242,0.00027019,-0.00010574,-0.000231 37,-0.00034842,0.00013523,0.00092517,0.00021394,-0.00004161,-0.0002496 3,-0.00119862,0.00294254,0.00128341,-0.00014888,-0.01750763,0.02489855 ,0.00257527,0.00126969,-0.00080367,-0.00139660,-0.00197625,-0.00023678 ,0.00011925,-0.00099035,0.00043894,-0.00002315,0.00001598,-0.00002206, 0.00047434,-0.00085455,0.00036049,-0.00377236,0.00260523,0.00006482,0. 01331762,-0.07496519,0.08423072,-0.00268293,0.00639677,-0.02497220,0.0 0058741,0.00113508,0.00069783,0.00019176,-0.00012066,0.00010483,-0.002 55741,-0.00169355,-0.00068847,0.00012190,0.00000070,-0.00004068,-0.000 04859,-0.00018424,0.00047119,0.00003358,-0.00002409,0.00002951,0.00009 202,-0.00002106,0.00005496,-0.00004305,0.00002532,-0.00003164,0.000015 17,-0.00000904,0.00000120,-0.00003464,0.00002547,-0.00003865,0.0000206 8,-0.00001042,0.00001249,-0.00004813,0.00002871,-0.00001730,-0.0000596 1,-0.00437504,-0.00166403,-0.00022387,0.00051917,-0.00079873,0.0000987 7,0.00035054,0.00019162,0.00011687,-0.00004964,-0.00022181,-0.00002765 ,0.00009138,0.00019576,0.00097329,-0.00017410,-0.00071220,-0.00008480, 0.00004352,-0.00002711,0.00012858,0.00015059,0.00001975,0.00048200,-0. 00081555,-0.00026239,-0.00002273,-0.00002645,0.00001087,0.00002698,-0. 00002143,-0.00001702,0.00000738,-0.00000223,0.00000539,-0.00000304,0.0 0000386,-0.00000802,-0.00000708,0.00000438,-0.00000176,0.00003160,-0.0 0002134,0.00000340,-0.00007753,-0.00013244,-0.00009113,-0.00000707,-0. 00000278,-0.00001160,-0.00002871,0.00001998,-0.00004179,0.00000969,-0. 00449710,0.01245892,-0.00705259,0.09278911,-0.00007924,-0.00009998,0.0 0024119,-0.00033604,0.00004521,0.00034564,0.00029219,-0.00005413,-0.00 029134,-0.00078806,0.00223244,0.00318330,0.00073181,0.00500109,-0.0038 6035,-0.00115240,-0.00081890,0.00068669,0.00055594,-0.00002237,0.00045 684,0.00093726,0.00111310,0.00037576,-0.00001738,0.00001213,-0.0000165 2,0.00019544,0.00064957,-0.00014993,0.00016750,-0.00170844,0.00018169, -0.03558242,0.08854589,-0.28380694,-0.00405783,0.00636986,-0.02161901, 0.00064241,0.00030774,-0.00002641,-0.00001847,-0.00018141,0.00004981,- 0.00052886,0.00117752,-0.00005572,-0.00001108,-0.00020562,-0.00032405, -0.00004676,-0.00011710,0.00037091,0.00002465,-0.00001754,0.00002249,0 .00005484,-0.00001468,0.00000874,-0.00002960,0.00001488,-0.00002138,0. 00001434,-0.00000741,0.00000033,-0.00002606,0.00001743,-0.00002412,0.0 0001263,-0.00000571,0.00000655,-0.00002791,0.00001533,-0.00000531,0.00 015043,-0.00386682,-0.00094391,-0.00054853,0.00040493,-0.00056362,-0.0 0002887,0.00028197,0.00014633,0.00013670,-0.00007774,-0.00016099,-0.00 000526,0.00010684,0.00014623,0.00078145,-0.00013766,-0.00018749,0.0000 0256,-0.00007921,-0.00006365,-0.00002366,0.00002274,0.00003732,0.00045 790,-0.00132189,-0.00025101,0.00011288,0.00001514,0.00002348,0.0000134 4,-0.00001032,0.00000094,0.00000606,-0.00000266,0.00000723,-0.00000183 ,0.00000281,-0.00000546,-0.00000505,0.00000279,-0.00000128,0.00002118, -0.00002434,0.00000461,-0.00001278,-0.00009839,-0.00005295,-0.00000093 ,-0.00000556,-0.00002266,-0.00002488,0.00003284,-0.00003959,0.00114913 ,-0.00208542,0.00170739,0.03690774,-0.09539578,0.30444536,-0.00001052, 0.00001660,-0.00002348,0.00000622,0.00006708,-0.00003693,0.00005205,-0 .00001403,-0.00004598,-0.00111906,-0.00202067,-0.00082179,0.00000798,0 .00007351,0.00004581,-0.00004762,0.00001853,0.00000563,0.00008407,0.00 002403,-0.00001805,0.00012916,-0.00034573,0.00012614,0.00000242,-0.000 00293,0.00000234,0.00000510,0.00004317,-0.00002888,-0.00001191,-0.0000 6857,0.00004995,-0.00015615,0.00027160,-0.00014853,-0.00053533,-0.0003 9677,0.00051841,0.00110113,-0.00006652,0.00066366,-0.21894280,0.128524 74,-0.04316756,0.00009980,0.00038199,-0.00053695,0.00005651,0.00001125 ,0.00003820,-0.00006434,-0.00010466,0.00016469,-0.00000388,0.00000404, -0.00000432,-0.00002987,-0.00000045,-0.00002059,0.00000671,-0.00000398 ,0.00001337,-0.00000645,0.00000354,-0.00000342,0.00000850,-0.00000473, 0.00000524,-0.00000210,0.00000052,-0.00000293,0.00000715,-0.00000652,0 .00000258,-0.00004370,0.00016459,0.00015024,-0.00000761,0.00005754,0.0 0000897,-0.00004893,0.00002581,0.00006181,0.00000682,0.00000890,-0.000 02497,-0.00001000,0.00001593,-0.00002302,0.00002192,-0.00005097,0.0000 4153,0.00000571,0.00000415,-0.00000009,-0.00000095,-0.00000594,0.00000 117,-0.00006965,0.00003212,-0.00046147,0.00069567,-0.00057999,0.000152 05,0.00001780,-0.00000034,0.00001432,-0.00000038,0.00000095,-0.0000016 9,0.00000024,-0.00000015,0.00000073,0.00000173,0.00000002,0.00000071,0 .00000818,0.00000564,0.00001691,-0.00001470,0.00002725,0.00002711,-0.0 0000050,0.00000114,-0.00000615,-0.00000404,0.00000203,-0.00000867,0.00 008032,0.00009674,0.00005487,0.00002302,-0.00001788,-0.00002000,0.2338 9320,0.00005859,-0.00001020,0.00008062,-0.00022665,-0.00018024,0.00032 191,-0.00001093,0.00001344,-0.00000343,-0.00082819,0.00209381,0.000338 41,-0.00006186,-0.00000451,-0.00001743,-0.00003086,0.00001286,0.000023 32,0.00000538,0.00001546,-0.00002514,-0.00034249,0.00024562,0.00027784 ,-0.00000744,0.00000472,-0.00000722,-0.00002484,0.00000373,0.00000330, 0.00000739,-0.00000619,0.00000651,-0.00008070,0.00012166,-0.00006412,0 .00326697,-0.00025654,0.00079762,0.02100012,-0.01787866,0.00439924,0.1 2630488,-0.13745446,0.03238812,-0.00017556,0.00003554,0.00202054,-0.00 015587,0.00011282,0.00005226,-0.00004028,0.00023683,-0.00048809,0.0000 1096,-0.00000800,0.00001261,0.00005244,-0.00004565,0.00002269,-0.00001 741,0.00002008,-0.00003093,0.00001834,-0.00000906,0.00000861,-0.000018 44,0.00001131,-0.00000828,0.00000105,-0.00000173,0.00000854,-0.0000130 7,0.00000339,-0.00001474,-0.00029288,-0.00002569,0.00008115,0.00001730 ,-0.00008079,-0.00006201,0.00001587,-0.00001895,0.00012393,-0.00005899 ,0.00003991,0.00000779,-0.00004106,0.00005473,-0.00008080,0.00033898,- 0.00005632,-0.00029152,-0.00000059,-0.00000067,0.00000276,0.00000083,0 .00000639,0.00000028,-0.00038568,-0.00034065,-0.00097936,-0.00069245,- 0.00355584,-0.00408525,-0.00005674,-0.00000519,-0.00002845,0.00000007, -0.00000070,0.00000301,-0.00000086,0.00000007,-0.00000176,-0.00000134, 0.00000136,-0.00000056,-0.00001002,0.00000904,-0.00001435,-0.00005526, -0.00003388,0.00008593,-0.00000839,0.00000722,-0.00000031,-0.00000053, 0.00000163,-0.00001131,-0.00004525,0.00023890,0.00012896,-0.00000580,- 0.00002493,-0.00003274,-0.13889304,0.15096777,-0.00000954,0.00006997,0 .00002961,-0.00013643,-0.00016597,0.00017725,0.00002139,-0.00001190,-0 .00000278,-0.00055162,0.00022586,-0.00033091,-0.00004165,0.00003368,-0 .00001338,-0.00001238,-0.00001050,0.00001093,0.00000242,0.00000146,-0. 00000669,-0.00015185,0.00003895,0.00051240,0.00000520,-0.00000340,0.00 000410,-0.00001209,0.00000200,-0.00000034,0.00000619,0.00000544,0.,0.0 0009470,0.00010104,-0.00002577,0.00039712,0.00048285,0.00076561,0.0167 9547,-0.01255616,0.00219254,-0.04428560,0.03377866,-0.05760179,0.00141 187,-0.00043922,0.00187758,-0.00009331,0.00001821,0.00021071,-0.000015 16,0.00027814,-0.00038803,-0.00000673,0.00000372,-0.00000377,-0.000022 67,-0.00003258,0.00002630,0.00001264,0.00000172,-0.00000534,0.00000275 ,-0.00000228,0.00000888,0.00000118,-0.00000158,0.00000730,-0.00000652, 0.00000415,0.00000242,0.00001156,0.00000096,-0.00000627,-0.00008925,-0 .00000363,-0.00010368,-0.00002838,-0.00002695,0.00010385,-0.00007272,0 .00003645,-0.00005256,0.00005303,-0.00004562,-0.00002052,-0.00003556,- 0.00000248,0.00013689,0.00022291,0.00004398,-0.00021502,-0.00000062,-0 .00000122,0.00000122,0.00000061,0.00000238,0.00000066,-0.00042408,-0.0 0037333,-0.00035530,-0.00039293,-0.00349689,-0.00207012,-0.00005417,-0 .00002875,-0.00001547,-0.00000300,0.00000069,-0.00000225,0.00000129,-0 .00000190,0.00000241,0.00000238,-0.00000160,0.00000104,-0.00002470,0.0 0000717,0.00000191,-0.00000866,-0.00001318,0.00002164,0.00000125,0.000 00111,0.00000161,-0.00000465,-0.00000388,-0.00000327,0.00001205,0.0001 0272,0.00004840,-0.00000334,-0.00002060,-0.00002525,0.04726994,-0.0309 7674,0.05938745,0.00006026,-0.00000744,-0.00037959,0.00005245,-0.00006 673,-0.00000045,-0.00008471,0.00002612,0.00007816,-0.00012283,-0.00141 066,-0.00040272,-0.00004158,-0.00003097,-0.00001929,0.00005914,-0.0000 3688,0.00001258,-0.00006034,-0.00003235,0.00001353,-0.00016784,0.00029 659,-0.00044099,-0.00000692,0.00000612,-0.00000707,0.00000725,-0.00002 426,0.00001337,0.00001170,0.00009041,-0.00006266,0.00008152,0.00023632 ,0.00012221,0.00002936,0.00104828,0.00018509,0.00136731,0.00276603,0.0 0020882,-0.24096849,-0.12292569,0.03349088,0.00045748,0.00001131,0.000 73859,0.00006000,-0.00003523,-0.00013049,0.00004544,-0.00008563,0.0000 3818,0.00001025,-0.00000836,0.00000959,0.00002793,-0.00001268,0.000012 09,-0.00001506,0.00000981,-0.00001410,0.00000777,-0.00000221,0.0000004 1,-0.00001324,0.00000811,-0.00001156,0.00000490,-0.00000122,0.00000343 ,-0.00001416,0.00000955,-0.00000190,-0.00000818,0.00008556,-0.00013352 ,0.00004922,-0.00005871,0.00002704,0.00009055,-0.00002658,-0.00009710, -0.00001658,-0.00000186,0.00003724,0.00002914,-0.00001986,0.00000094,- 0.00011030,0.00007095,0.00003463,-0.00000528,-0.00000331,0.00000070,0. 00000149,0.00000752,0.00000217,0.00015591,0.00006145,0.00034097,0.0005 1333,-0.00022807,-0.00032965,-0.00000584,0.00002449,-0.00001342,0.0000 0253,-0.00000238,0.00000354,-0.00000140,0.00000084,-0.00000304,-0.0000 0290,0.00000088,-0.00000076,0.00000779,-0.00001231,0.00000650,0.000043 08,0.00001589,-0.00003809,0.00000017,-0.00000391,0.00000864,0.00000463 ,-0.00000794,0.00001115,0.00001578,-0.00003074,-0.00000982,-0.00000074 ,-0.00002127,-0.00001942,-0.01737923,-0.01459143,0.00460466,0.25562457 ,0.00009343,0.00001852,-0.00027449,0.00010341,-0.00006458,-0.00000285, -0.00013759,0.00004088,0.00012027,0.00009153,0.00128673,0.00023728,-0. 00024162,-0.00078561,-0.00040299,0.00025721,-0.00007275,0.00000418,-0. 00037389,-0.00009236,0.00005422,0.00001005,0.00058911,-0.00054118,0.00 000736,-0.00000453,0.00000689,-0.00004520,-0.00021460,0.00015475,0.000 04744,0.00032164,-0.00030673,-0.00131014,-0.00008319,0.00079958,0.0024 8155,-0.00415258,-0.00369271,-0.02171029,-0.01431691,0.00385931,-0.122 07392,-0.12182801,0.02142746,-0.00019097,0.00016022,0.00157890,0.00015 957,-0.00008155,-0.00008727,-0.00019707,-0.00016789,0.00022520,-0.0000 1130,0.00000727,-0.00001147,-0.00003281,0.00001677,-0.00007136,0.00000 621,-0.00000191,0.00002258,-0.00001380,0.00000849,-0.00001155,0.000017 87,-0.00001009,0.00000930,-0.00000349,0.00000349,-0.00000414,0.0000147 0,-0.00000612,0.00000697,0.00012257,0.00008166,-0.00078953,0.00016120, -0.00006879,0.00000590,0.00014443,-0.00005902,-0.00005970,-0.00007247, 0.00002197,0.00007436,0.00006059,-0.00001612,-0.00006961,-0.00020591,0 .00016807,0.00002059,-0.00002433,-0.00000732,0.00001761,0.00000240,0.0 0001584,0.00000403,-0.00001827,-0.00015656,0.00006152,0.00012178,0.000 93090,0.00079552,-0.00000463,-0.00000358,-0.00001032,-0.00000091,-0.00 000065,-0.00000067,-0.00000074,0.,0.00000055,0.00000107,-0.00000091,0. ,0.00000224,-0.00000290,-0.00000116,-0.00001668,-0.00000390,-0.0000031 2,-0.00000573,-0.00000373,0.00001131,0.00000881,-0.00001500,0.00002429 ,-0.00002430,0.00002183,0.00009478,-0.00001273,-0.00000611,-0.00005688 ,0.01596748,0.01085744,-0.00347506,0.13331795,0.13257809,0.00006566,0. 00000781,-0.00000968,-0.00012316,0.00001242,0.00009926,0.00005225,-0.0 0001994,-0.00004303,0.00014099,-0.00013715,0.00003229,-0.00010240,-0.0 0049511,-0.00023990,0.00013662,-0.00004142,0.00000803,-0.00023202,-0.0 0006406,0.00005316,0.00012043,0.00042857,-0.00024697,0.00001927,-0.000 01339,0.00001868,-0.00000819,-0.00012886,0.00008018,0.00001439,0.00017 523,-0.00015226,-0.00086680,-0.00018814,0.00060034,0.00068461,-0.00313 905,-0.00283692,-0.01781224,-0.01076863,0.00065333,0.03503031,0.022428 00,-0.05153706,-0.00111805,-0.00069053,0.00085796,0.00009999,-0.000073 67,0.00011404,-0.00014157,-0.00006424,0.00019955,-0.00002819,0.0000204 3,-0.00002810,-0.00009010,0.00004112,-0.00008509,0.00002810,-0.0000198 2,0.00004621,-0.00002667,0.00001288,-0.00001372,0.00003654,-0.00002314 ,0.00002616,-0.00000978,0.00000909,-0.00001297,0.00003613,-0.00001854, 0.00001953,0.00032623,0.00047970,-0.00039085,-0.00008606,0.00027646,0. 00016414,-0.00005608,-0.00000230,0.00017175,-0.00005345,0.00001641,-0. 00002172,0.00002266,-0.00003358,-0.00004234,0.00031686,-0.00019431,0.0 0012014,-0.00001390,-0.00000552,0.00000943,0.00000522,-0.00000334,-0.0 0000642,0.00007334,0.00000540,0.00022703,0.00028461,0.00075891,0.00054 738,0.00002672,-0.00001291,0.00001462,-0.00000283,0.00000264,-0.000006 98,0.00000096,-0.00000153,0.00000442,0.00000441,-0.00000309,0.00000101 ,-0.00000655,0.00000199,0.00000018,-0.00002822,-0.00001702,-0.00003285 ,0.00000295,0.00000817,-0.00000155,-0.00000275,0.00000258,0.00000236,0 .00000511,-0.00000482,0.00004925,-0.00002493,0.00006293,0.00001349,-0. 00574253,-0.00397557,-0.00051012,-0.03657794,-0.01955976,0.05406355,-0 .00017246,0.00001836,-0.00018340,-0.00021228,0.00006301,0.00019236,0.0 0013159,-0.00002765,-0.00010594,-0.00016927,-0.00029941,0.00031770,-0. 00000125,0.00004864,0.00002324,-0.00001982,0.00000454,-0.00000582,0.00 002502,0.00001231,-0.00000038,0.00018864,0.00021016,-0.00033441,0.0000 0788,-0.00000581,0.00000811,-0.00000136,0.00000837,-0.00001310,-0.0000 0441,-0.00004354,0.00002558,0.00004331,-0.00005106,0.00003188,0.000036 78,0.00017644,-0.00067977,-0.00131965,0.00045419,0.00038349,-0.0464670 2,-0.00234829,0.00925556,0.00089513,0.00023853,-0.00004616,0.00026169, -0.00013153,-0.00001371,-0.00021725,-0.00030725,0.00037558,-0.00001241 ,0.00000904,-0.00001346,-0.00007689,0.00001023,-0.00006354,0.00001758, -0.00001203,0.00003581,-0.00002027,0.00001549,-0.00000997,0.00002230,- 0.00001256,0.00000783,-0.00000228,0.00000256,-0.00000447,0.00001488,-0 .00000639,0.00000508,0.00008460,-0.00047371,-0.00013066,-0.00036115,-0 .00005535,0.00014670,-0.00015327,0.00003572,0.00020235,0.00002119,-0.0 0000392,-0.00003941,-0.00005471,0.00000936,-0.00006605,0.00029386,-0.0 0034767,-0.00010842,0.00000248,0.00000102,-0.00000033,0.00000049,-0.00 000908,-0.00000514,0.00018070,0.00021223,0.00014843,0.00009890,-0.0003 3742,0.00022490,0.00002278,0.00005638,0.00001048,-0.00000096,-0.000000 22,-0.00000173,-0.00000014,-0.00000088,0.00000133,0.00000160,-0.000000 66,0.00000034,0.00000489,0.00000047,0.00000210,-0.00000663,0.00004529, -0.00004929,0.00000017,0.00001094,-0.00000968,-0.00000530,0.00001586,- 0.00000960,0.00000608,0.00000657,-0.00000086,-0.00000480,0.00002829,0. 00002486,0.00218831,0.00607572,-0.02444299,0.00020470,-0.00647203,0.02 562006,0.04452801,0.00044817,-0.00014008,-0.00039768,-0.00006144,0.000 07678,0.00008078,0.00022500,-0.00008921,-0.00014725,0.00001378,0.00006 838,0.00034097,0.00003044,0.00007755,0.00008431,-0.00002949,0.00001622 ,0.00000583,0.00005035,0.00001227,-0.00000235,-0.00054288,0.00017111,- 0.00025519,-0.00003610,0.00002495,-0.00003494,0.00000798,0.00002283,-0 .00002526,-0.00002369,-0.00004758,0.00005652,0.00033098,0.00006483,0.0 0002225,-0.00002575,0.00116970,0.00009861,0.00113264,0.00648151,-0.027 92627,-0.00207623,-0.06839801,0.07764958,-0.00069137,-0.00429104,-0.00 124917,-0.00022151,0.00034298,-0.00061799,0.00038168,0.00025669,-0.000 32771,0.00005321,-0.00003656,0.00005393,0.00023014,-0.00004893,0.00013 923,-0.00007500,0.00003930,-0.00010685,0.00005780,-0.00003983,0.000019 01,-0.00007670,0.00004644,-0.00004369,0.00001315,-0.00001326,0.0000191 6,-0.00006278,0.00003387,-0.00003322,-0.00050364,-0.00056461,-0.000088 46,-0.00043557,-0.00024126,0.00039621,-0.00032660,0.00017844,-0.000064 56,0.00017293,-0.00007552,-0.00002833,-0.00005302,0.00003774,0.0002062 6,0.00015419,-0.00057459,-0.00005009,0.00000551,0.00000061,-0.00000330 ,0.00000230,-0.00001717,-0.00000777,0.00015996,0.00000088,-0.00027053, 0.00016750,0.00148865,0.00074674,-0.00000655,0.00017325,0.00001591,0.0 0000939,-0.00000326,0.00001808,-0.00000239,0.00000569,-0.00000938,-0.0 0001072,0.00000605,-0.00000366,0.00001598,-0.00001246,0.00000182,0.000 05521,0.00004213,-0.00000865,0.00001414,0.00000892,-0.00001475,-0.0000 1521,0.00000713,-0.00001755,0.00000807,0.00001069,-0.00003545,0.000031 90,0.00010027,0.00007644,-0.00326701,-0.00511684,0.01645414,0.00159453 ,-0.00490163,0.01494872,0.00317674,0.07364600,-0.00002870,-0.00022158, -0.00021079,-0.00026303,-0.00004338,0.00014518,0.00011208,-0.00004335, -0.00009329,-0.00054013,-0.00035317,0.00010868,0.00002193,0.00001778,0 .00002698,0.00000581,-0.00000788,0.00001644,-0.00003758,-0.00002137,0. 00001760,0.00028443,-0.00054847,0.00045835,-0.00005383,0.00003718,-0.0 0005167,0.00000558,-0.00002161,0.00000342,-0.00001080,0.00001815,0.000 00531,0.00006991,-0.00003865,0.00004076,0.00063940,0.00106917,-0.00028 877,0.00069041,0.00571365,-0.01768943,0.00847819,0.07555892,-0.2981592 7,-0.00062909,-0.00354223,-0.00133154,-0.00024168,0.00039074,-0.000753 60,0.00053542,0.00006859,-0.00047144,0.00007863,-0.00005417,0.00007724 ,0.00028468,-0.00010070,0.00018864,-0.00009737,0.00006574,-0.00013788, 0.00007425,-0.00004471,0.00002753,-0.00010356,0.00006446,-0.00006879,0 .00002507,-0.00002176,0.00002842,-0.00009637,0.00005104,-0.00004666,0. 00033513,0.00092650,0.00011706,-0.00001297,0.00049358,0.00021934,-0.00 016728,0.00000295,0.00024707,-0.00003556,-0.00005943,-0.00015226,-0.00 003962,-0.00011350,0.00008609,0.00059674,-0.00010104,0.00011301,-0.000 00116,-0.00000319,-0.00000056,0.00000374,-0.00001293,-0.00000991,0.000 33042,0.00013258,0.00001005,0.00008536,0.00038294,0.00082642,-0.000001 99,0.00017400,0.00000799,0.00001254,-0.00000582,0.00002438,-0.00000459 ,0.00000604,-0.00001474,-0.00001512,0.00000866,-0.00000460,0.00003259, -0.00002035,0.00000728,-0.00003793,-0.00005402,-0.00005465,0.00000348, 0.00000510,-0.00000647,-0.00001151,0.00000282,-0.00000818,0.00000041,0 .00000416,-0.00001503,0.00002907,0.00008368,0.00005662,0.00171160,0.00 000415,-0.00377411,-0.00131155,-0.00018481,-0.00197893,-0.01070548,-0. 07966446,0.32246271\\-0.00000072,-0.00000021,-0.00000169,0.00000109,-0 .00000045,-0.00000139,0.00000294,-0.00000029,0.00000106,0.00000056,0., 0.00000050,-0.00000002,-0.00000001,0.00000018,-0.00000019,0.00000020,0 .00000089,0.00000030,0.00000007,0.00000062,-0.00000048,0.00000004,-0.0 0000034,-0.00000329,0.00000104,0.00000207,-0.00000003,0.00000025,0.000 00110,0.00000031,-0.00000002,0.,-0.00000005,-0.00000006,-0.00000032,0. 00000062,-0.00000014,-0.00000022,0.00000061,-0.00000025,-0.00000091,0. 00000123,-0.00000036,-0.00000076,-0.00000001,-0.00000023,-0.00000082,- 0.00000140,0.,-0.00000121,-0.00000120,0.00000018,-0.00000078,-0.000002 73,0.00000076,0.00000180,-0.00000168,0.00000031,0.00000008,-0.00000228 ,0.00000029,0.00000019,-0.00000253,0.00000047,0.00000037,-0.00000255,0 .00000070,0.00000114,-0.00000164,0.00000047,0.00000156,-0.00000107,0.0 0000030,0.00000067,0.00000134,-0.00000027,-0.00000019,0.00000182,-0.00 000022,0.00000044,0.00000251,-0.00000034,0.00000043,0.00000270,-0.0000 0048,-0.00000015,0.00000222,-0.00000052,-0.00000078,0.00000157,-0.0000 0042,-0.00000078,-0.00000008,0.00000034,0.00000171,0.00000042,-0.00000 018,-0.00000054,0.00000014,0.00000006,0.00000044,0.00000066,-0.0000003 7,-0.00000138,-0.00000183,0.,-0.00000155,-0.00000259,0.00000033,-0.000 00067,-0.00000328,0.00000063,0.00000026,-0.00000145,0.00000062,0.00000 186,-0.00000072,0.00000031,0.00000086,0.00000169,-0.00000011,0.0000009 1,0.00000322,-0.00000057,-0.00000012,0.00000235,-0.00000064,-0.0000012 5,-0.00000009,-0.00000015,-0.00000090,-0.00000058,0.00000005,-0.000000 21,0.00000119,-0.00000024,-0.00000021,0.00000121,-0.00000043,-0.000001 19,0.00000178,-0.00000044,-0.00000075\\\@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 5 hours 17 minutes 19.9 seconds. Elapsed time: 0 days 1 hours 19 minutes 36.8 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 21:44:00 2024.